SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NC_045512.2_3UTR-adcc9f1e/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 229 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1354.193783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.193783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.685321 (E_RNA) where: Base-Base interactions energy: -817.550 where: short stacking energy: -415.902 Base-Backbone interact. energy: 1.899 local terms energy: -577.033700 where: bonds (distance) C4'-P energy: -122.731 bonds (distance) P-C4' energy: -150.984 flat angles C4'-P-C4' energy: -134.816 flat angles P-C4'-P energy: -80.182 tors. eta vs tors. theta energy: -88.321 Dist. restrs. and SS energy: 38.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1160.908452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.908452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.448678 (E_RNA) where: Base-Base interactions energy: -684.821 where: short stacking energy: -340.087 Base-Backbone interact. energy: 0.056 local terms energy: -566.683106 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -137.039 flat angles P-C4'-P energy: -87.588 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 90.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1203.454530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.454530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.084937 (E_RNA) where: Base-Base interactions energy: -702.698 where: short stacking energy: -350.362 Base-Backbone interact. energy: -1.129 local terms energy: -585.258006 where: bonds (distance) C4'-P energy: -137.448 bonds (distance) P-C4' energy: -153.675 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -72.004 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 85.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1172.064667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.047287 (E_RNA) where: Base-Base interactions energy: -697.521 where: short stacking energy: -369.924 Base-Backbone interact. energy: -5.991 local terms energy: -519.534988 where: bonds (distance) C4'-P energy: -133.927 bonds (distance) P-C4' energy: -128.609 flat angles C4'-P-C4' energy: -119.103 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 50.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1074.665829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.665829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.816548 (E_RNA) where: Base-Base interactions energy: -654.269 where: short stacking energy: -331.758 Base-Backbone interact. energy: 0.981 local terms energy: -514.529209 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -133.133 flat angles C4'-P-C4' energy: -118.648 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 93.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1058.148362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.148362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.481381 (E_RNA) where: Base-Base interactions energy: -650.980 where: short stacking energy: -292.169 Base-Backbone interact. energy: 3.563 local terms energy: -456.064345 where: bonds (distance) C4'-P energy: -117.932 bonds (distance) P-C4' energy: -123.452 flat angles C4'-P-C4' energy: -106.269 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 45.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -968.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.178413 (E_RNA) where: Base-Base interactions energy: -563.631 where: short stacking energy: -254.023 Base-Backbone interact. energy: 0.809 local terms energy: -455.356255 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -130.935 flat angles C4'-P-C4' energy: -107.614 flat angles P-C4'-P energy: -79.050 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 50.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -989.856774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.856774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.395810 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -264.576 Base-Backbone interact. energy: 4.373 local terms energy: -412.677058 where: bonds (distance) C4'-P energy: -105.649 bonds (distance) P-C4' energy: -107.393 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 44.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -883.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.044366 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -237.998 Base-Backbone interact. energy: -0.844 local terms energy: -403.425460 where: bonds (distance) C4'-P energy: -106.886 bonds (distance) P-C4' energy: -114.270 flat angles C4'-P-C4' energy: -93.901 flat angles P-C4'-P energy: -62.796 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 39.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -788.257176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.257176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.863223 (E_RNA) where: Base-Base interactions energy: -455.780 where: short stacking energy: -215.131 Base-Backbone interact. energy: -2.064 local terms energy: -395.019193 where: bonds (distance) C4'-P energy: -96.667 bonds (distance) P-C4' energy: -128.927 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 64.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1518.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.659525 (E_RNA) where: Base-Base interactions energy: -951.108 where: short stacking energy: -456.025 Base-Backbone interact. energy: -3.157 local terms energy: -590.394350 where: bonds (distance) C4'-P energy: -124.874 bonds (distance) P-C4' energy: -139.550 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -108.072 Dist. restrs. and SS energy: 26.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1500.681253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.681253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.433197 (E_RNA) where: Base-Base interactions energy: -894.159 where: short stacking energy: -433.609 Base-Backbone interact. energy: -3.899 local terms energy: -630.375149 where: bonds (distance) C4'-P energy: -137.990 bonds (distance) P-C4' energy: -152.867 flat angles C4'-P-C4' energy: -142.314 flat angles P-C4'-P energy: -96.904 tors. eta vs tors. theta energy: -100.300 Dist. restrs. and SS energy: 27.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1373.106957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.945088 (E_RNA) where: Base-Base interactions energy: -837.567 where: short stacking energy: -401.991 Base-Backbone interact. energy: -5.240 local terms energy: -581.138576 where: bonds (distance) C4'-P energy: -140.604 bonds (distance) P-C4' energy: -136.051 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -106.415 Dist. restrs. and SS energy: 50.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1301.749610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.655700 (E_RNA) where: Base-Base interactions energy: -803.277 where: short stacking energy: -355.617 Base-Backbone interact. energy: 1.927 local terms energy: -529.305452 where: bonds (distance) C4'-P energy: -110.187 bonds (distance) P-C4' energy: -127.961 flat angles C4'-P-C4' energy: -125.405 flat angles P-C4'-P energy: -94.466 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 28.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1288.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.676920 (E_RNA) where: Base-Base interactions energy: -817.884 where: short stacking energy: -367.720 Base-Backbone interact. energy: -0.446 local terms energy: -529.347049 where: bonds (distance) C4'-P energy: -114.273 bonds (distance) P-C4' energy: -131.003 flat angles C4'-P-C4' energy: -125.427 flat angles P-C4'-P energy: -78.560 tors. eta vs tors. theta energy: -80.084 Dist. restrs. and SS energy: 59.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1232.129789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.129789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.414957 (E_RNA) where: Base-Base interactions energy: -769.302 where: short stacking energy: -341.855 Base-Backbone interact. energy: -4.130 local terms energy: -496.983294 where: bonds (distance) C4'-P energy: -120.179 bonds (distance) P-C4' energy: -131.236 flat angles C4'-P-C4' energy: -95.300 flat angles P-C4'-P energy: -86.396 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 38.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1034.356428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.356428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.187271 (E_RNA) where: Base-Base interactions energy: -628.129 where: short stacking energy: -270.151 Base-Backbone interact. energy: 4.818 local terms energy: -467.876321 where: bonds (distance) C4'-P energy: -110.662 bonds (distance) P-C4' energy: -142.381 flat angles C4'-P-C4' energy: -99.702 flat angles P-C4'-P energy: -66.455 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 56.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1053.616315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.616315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.506764 (E_RNA) where: Base-Base interactions energy: -652.592 where: short stacking energy: -254.549 Base-Backbone interact. energy: 0.374 local terms energy: -442.288734 where: bonds (distance) C4'-P energy: -105.145 bonds (distance) P-C4' energy: -144.777 flat angles C4'-P-C4' energy: -103.658 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 40.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -950.679996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.679996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.274603 (E_RNA) where: Base-Base interactions energy: -574.313 where: short stacking energy: -285.722 Base-Backbone interact. energy: -0.764 local terms energy: -417.197387 where: bonds (distance) C4'-P energy: -92.337 bonds (distance) P-C4' energy: -109.768 flat angles C4'-P-C4' energy: -120.487 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 41.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -961.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.574105 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -236.048 Base-Backbone interact. energy: 0.019 local terms energy: -474.103234 where: bonds (distance) C4'-P energy: -125.717 bonds (distance) P-C4' energy: -124.600 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -76.431 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 40.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1714.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.657490 (E_RNA) where: Base-Base interactions energy: -1111.511 where: short stacking energy: -501.232 Base-Backbone interact. energy: -2.565 local terms energy: -629.581445 where: bonds (distance) C4'-P energy: -134.624 bonds (distance) P-C4' energy: -131.487 flat angles C4'-P-C4' energy: -144.895 flat angles P-C4'-P energy: -94.627 tors. eta vs tors. theta energy: -123.949 Dist. restrs. and SS energy: 29.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1563.192612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.192612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.405053 (E_RNA) where: Base-Base interactions energy: -1006.521 where: short stacking energy: -432.546 Base-Backbone interact. energy: -3.242 local terms energy: -577.642413 where: bonds (distance) C4'-P energy: -137.323 bonds (distance) P-C4' energy: -124.844 flat angles C4'-P-C4' energy: -126.616 flat angles P-C4'-P energy: -85.050 tors. eta vs tors. theta energy: -103.810 Dist. restrs. and SS energy: 24.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1533.214776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.214776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.577476 (E_RNA) where: Base-Base interactions energy: -974.490 where: short stacking energy: -461.706 Base-Backbone interact. energy: -0.806 local terms energy: -606.281557 where: bonds (distance) C4'-P energy: -132.293 bonds (distance) P-C4' energy: -137.871 flat angles C4'-P-C4' energy: -138.595 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -123.172 Dist. restrs. and SS energy: 48.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1302.759788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.759788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.272129 (E_RNA) where: Base-Base interactions energy: -793.414 where: short stacking energy: -391.569 Base-Backbone interact. energy: -2.318 local terms energy: -540.540109 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -125.825 flat angles C4'-P-C4' energy: -129.162 flat angles P-C4'-P energy: -79.112 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 33.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1359.358642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.358642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.190821 (E_RNA) where: Base-Base interactions energy: -855.131 where: short stacking energy: -405.429 Base-Backbone interact. energy: 3.161 local terms energy: -553.221368 where: bonds (distance) C4'-P energy: -148.721 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -72.384 tors. eta vs tors. theta energy: -95.182 Dist. restrs. and SS energy: 45.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1341.068714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.068714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.795544 (E_RNA) where: Base-Base interactions energy: -846.377 where: short stacking energy: -367.014 Base-Backbone interact. energy: 5.986 local terms energy: -531.404639 where: bonds (distance) C4'-P energy: -114.474 bonds (distance) P-C4' energy: -143.172 flat angles C4'-P-C4' energy: -124.177 flat angles P-C4'-P energy: -78.199 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 30.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1201.632862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.632862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.424143 (E_RNA) where: Base-Base interactions energy: -721.945 where: short stacking energy: -329.204 Base-Backbone interact. energy: -1.352 local terms energy: -510.126453 where: bonds (distance) C4'-P energy: -127.332 bonds (distance) P-C4' energy: -116.745 flat angles C4'-P-C4' energy: -126.700 flat angles P-C4'-P energy: -66.320 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 31.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1035.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.834176 (E_RNA) where: Base-Base interactions energy: -617.148 where: short stacking energy: -277.032 Base-Backbone interact. energy: -2.177 local terms energy: -459.509037 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -113.238 flat angles C4'-P-C4' energy: -111.222 flat angles P-C4'-P energy: -67.934 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 43.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1045.570278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.570278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.708347 (E_RNA) where: Base-Base interactions energy: -671.195 where: short stacking energy: -255.830 Base-Backbone interact. energy: -0.572 local terms energy: -400.941100 where: bonds (distance) C4'-P energy: -101.563 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 27.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -901.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.597608 (E_RNA) where: Base-Base interactions energy: -532.733 where: short stacking energy: -240.376 Base-Backbone interact. energy: -2.451 local terms energy: -407.413358 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -117.759 flat angles C4'-P-C4' energy: -94.877 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 41.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1814.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.072928 (E_RNA) where: Base-Base interactions energy: -1178.425 where: short stacking energy: -539.033 Base-Backbone interact. energy: -1.844 local terms energy: -662.804342 where: bonds (distance) C4'-P energy: -146.903 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -144.824 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -147.292 Dist. restrs. and SS energy: 28.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1604.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.685288 (E_RNA) where: Base-Base interactions energy: -1020.953 where: short stacking energy: -468.471 Base-Backbone interact. energy: -4.403 local terms energy: -626.329531 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -143.254 flat angles C4'-P-C4' energy: -139.064 flat angles P-C4'-P energy: -89.868 tors. eta vs tors. theta energy: -116.727 Dist. restrs. and SS energy: 47.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1569.405377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.405377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.820558 (E_RNA) where: Base-Base interactions energy: -1016.683 where: short stacking energy: -467.203 Base-Backbone interact. energy: -3.234 local terms energy: -580.903286 where: bonds (distance) C4'-P energy: -128.561 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -131.302 flat angles P-C4'-P energy: -72.875 tors. eta vs tors. theta energy: -112.468 Dist. restrs. and SS energy: 31.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1450.878459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.878459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.596676 (E_RNA) where: Base-Base interactions energy: -932.595 where: short stacking energy: -432.601 Base-Backbone interact. energy: -0.433 local terms energy: -556.569101 where: bonds (distance) C4'-P energy: -109.362 bonds (distance) P-C4' energy: -132.705 flat angles C4'-P-C4' energy: -132.600 flat angles P-C4'-P energy: -88.946 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 38.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1294.899201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.899201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.332797 (E_RNA) where: Base-Base interactions energy: -794.431 where: short stacking energy: -383.299 Base-Backbone interact. energy: -0.435 local terms energy: -532.466650 where: bonds (distance) C4'-P energy: -135.628 bonds (distance) P-C4' energy: -130.406 flat angles C4'-P-C4' energy: -123.903 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 32.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1419.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.481105 (E_RNA) where: Base-Base interactions energy: -913.048 where: short stacking energy: -372.849 Base-Backbone interact. energy: -2.770 local terms energy: -529.663299 where: bonds (distance) C4'-P energy: -128.893 bonds (distance) P-C4' energy: -107.638 flat angles C4'-P-C4' energy: -125.555 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -88.994 Dist. restrs. and SS energy: 26.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1320.604077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.604077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.038733 (E_RNA) where: Base-Base interactions energy: -821.768 where: short stacking energy: -344.307 Base-Backbone interact. energy: -2.740 local terms energy: -513.531159 where: bonds (distance) C4'-P energy: -120.899 bonds (distance) P-C4' energy: -136.030 flat angles C4'-P-C4' energy: -106.350 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 17.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1121.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.100633 (E_RNA) where: Base-Base interactions energy: -729.936 where: short stacking energy: -280.675 Base-Backbone interact. energy: 4.075 local terms energy: -431.239714 where: bonds (distance) C4'-P energy: -108.644 bonds (distance) P-C4' energy: -111.611 flat angles C4'-P-C4' energy: -103.175 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 35.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1031.223887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.223887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.210536 (E_RNA) where: Base-Base interactions energy: -665.396 where: short stacking energy: -287.097 Base-Backbone interact. energy: -2.265 local terms energy: -406.549393 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -103.084 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 42.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -961.896031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.896031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.361178 (E_RNA) where: Base-Base interactions energy: -556.504 where: short stacking energy: -255.476 Base-Backbone interact. energy: 3.083 local terms energy: -442.940715 where: bonds (distance) C4'-P energy: -115.479 bonds (distance) P-C4' energy: -127.723 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 34.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1820.368061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.368061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.832460 (E_RNA) where: Base-Base interactions energy: -1192.136 where: short stacking energy: -537.364 Base-Backbone interact. energy: -5.399 local terms energy: -653.297596 where: bonds (distance) C4'-P energy: -133.321 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -149.867 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -146.374 Dist. restrs. and SS energy: 30.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1622.304478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.304478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.308154 (E_RNA) where: Base-Base interactions energy: -1013.463 where: short stacking energy: -479.434 Base-Backbone interact. energy: -1.451 local terms energy: -645.394565 where: bonds (distance) C4'-P energy: -143.265 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -135.280 Dist. restrs. and SS energy: 38.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1659.085568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.085568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.761469 (E_RNA) where: Base-Base interactions energy: -1074.450 where: short stacking energy: -454.583 Base-Backbone interact. energy: -2.044 local terms energy: -608.267552 where: bonds (distance) C4'-P energy: -122.138 bonds (distance) P-C4' energy: -141.989 flat angles C4'-P-C4' energy: -147.862 flat angles P-C4'-P energy: -77.639 tors. eta vs tors. theta energy: -118.640 Dist. restrs. and SS energy: 25.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1553.823834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.082070 (E_RNA) where: Base-Base interactions energy: -1006.171 where: short stacking energy: -448.185 Base-Backbone interact. energy: -3.645 local terms energy: -572.265965 where: bonds (distance) C4'-P energy: -106.368 bonds (distance) P-C4' energy: -142.870 flat angles C4'-P-C4' energy: -134.142 flat angles P-C4'-P energy: -85.877 tors. eta vs tors. theta energy: -103.009 Dist. restrs. and SS energy: 28.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1591.447262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.447262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.901255 (E_RNA) where: Base-Base interactions energy: -1007.524 where: short stacking energy: -435.558 Base-Backbone interact. energy: -3.482 local terms energy: -599.894713 where: bonds (distance) C4'-P energy: -126.016 bonds (distance) P-C4' energy: -140.788 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -80.666 tors. eta vs tors. theta energy: -118.693 Dist. restrs. and SS energy: 19.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1282.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.119007 (E_RNA) where: Base-Base interactions energy: -819.570 where: short stacking energy: -368.447 Base-Backbone interact. energy: -1.402 local terms energy: -496.147058 where: bonds (distance) C4'-P energy: -106.285 bonds (distance) P-C4' energy: -101.644 flat angles C4'-P-C4' energy: -135.366 flat angles P-C4'-P energy: -69.063 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: 34.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1309.543663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.543663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.415201 (E_RNA) where: Base-Base interactions energy: -833.961 where: short stacking energy: -364.942 Base-Backbone interact. energy: -1.974 local terms energy: -503.479805 where: bonds (distance) C4'-P energy: -119.567 bonds (distance) P-C4' energy: -114.053 flat angles C4'-P-C4' energy: -121.028 flat angles P-C4'-P energy: -68.686 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: 29.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1115.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.118803 (E_RNA) where: Base-Base interactions energy: -660.307 where: short stacking energy: -278.705 Base-Backbone interact. energy: -1.169 local terms energy: -476.642597 where: bonds (distance) C4'-P energy: -105.754 bonds (distance) P-C4' energy: -134.855 flat angles C4'-P-C4' energy: -119.704 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 23.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1089.316847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.316847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.148031 (E_RNA) where: Base-Base interactions energy: -678.177 where: short stacking energy: -297.466 Base-Backbone interact. energy: -0.072 local terms energy: -446.899281 where: bonds (distance) C4'-P energy: -118.701 bonds (distance) P-C4' energy: -109.878 flat angles C4'-P-C4' energy: -100.660 flat angles P-C4'-P energy: -64.598 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 35.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1035.888423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.888423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.601554 (E_RNA) where: Base-Base interactions energy: -633.076 where: short stacking energy: -305.021 Base-Backbone interact. energy: -3.193 local terms energy: -432.333168 where: bonds (distance) C4'-P energy: -98.977 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -69.868 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 32.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1850.378866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.905767 (E_RNA) where: Base-Base interactions energy: -1202.618 where: short stacking energy: -563.317 Base-Backbone interact. energy: -1.360 local terms energy: -676.927259 where: bonds (distance) C4'-P energy: -138.870 bonds (distance) P-C4' energy: -139.539 flat angles C4'-P-C4' energy: -146.094 flat angles P-C4'-P energy: -92.482 tors. eta vs tors. theta energy: -159.943 Dist. restrs. and SS energy: 30.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1797.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.291120 (E_RNA) where: Base-Base interactions energy: -1217.389 where: short stacking energy: -529.247 Base-Backbone interact. energy: -0.415 local terms energy: -608.486839 where: bonds (distance) C4'-P energy: -130.218 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -85.453 tors. eta vs tors. theta energy: -129.311 Dist. restrs. and SS energy: 28.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1626.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.817848 (E_RNA) where: Base-Base interactions energy: -1077.990 where: short stacking energy: -500.834 Base-Backbone interact. energy: -2.210 local terms energy: -587.617752 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -116.031 flat angles C4'-P-C4' energy: -115.207 flat angles P-C4'-P energy: -104.378 tors. eta vs tors. theta energy: -117.956 Dist. restrs. and SS energy: 40.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1609.330945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.330945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.116280 (E_RNA) where: Base-Base interactions energy: -1028.347 where: short stacking energy: -446.128 Base-Backbone interact. energy: -1.495 local terms energy: -606.273931 where: bonds (distance) C4'-P energy: -146.529 bonds (distance) P-C4' energy: -131.295 flat angles C4'-P-C4' energy: -136.992 flat angles P-C4'-P energy: -80.663 tors. eta vs tors. theta energy: -110.794 Dist. restrs. and SS energy: 26.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1636.690605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.690605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.109900 (E_RNA) where: Base-Base interactions energy: -1071.345 where: short stacking energy: -464.838 Base-Backbone interact. energy: -2.276 local terms energy: -580.488689 where: bonds (distance) C4'-P energy: -138.582 bonds (distance) P-C4' energy: -115.236 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -64.425 tors. eta vs tors. theta energy: -140.881 Dist. restrs. and SS energy: 17.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1373.176947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.176947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.610822 (E_RNA) where: Base-Base interactions energy: -857.395 where: short stacking energy: -375.021 Base-Backbone interact. energy: -3.777 local terms energy: -543.438808 where: bonds (distance) C4'-P energy: -140.662 bonds (distance) P-C4' energy: -129.719 flat angles C4'-P-C4' energy: -122.969 flat angles P-C4'-P energy: -64.134 tors. eta vs tors. theta energy: -85.955 Dist. restrs. and SS energy: 31.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1263.377992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.377992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.307454 (E_RNA) where: Base-Base interactions energy: -811.415 where: short stacking energy: -353.301 Base-Backbone interact. energy: -3.023 local terms energy: -479.868798 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -109.319 flat angles C4'-P-C4' energy: -125.466 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: 30.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1126.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.322018 (E_RNA) where: Base-Base interactions energy: -684.791 where: short stacking energy: -306.925 Base-Backbone interact. energy: -1.298 local terms energy: -471.232653 where: bonds (distance) C4'-P energy: -112.355 bonds (distance) P-C4' energy: -128.875 flat angles C4'-P-C4' energy: -112.467 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 31.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1131.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.487958 (E_RNA) where: Base-Base interactions energy: -704.403 where: short stacking energy: -304.680 Base-Backbone interact. energy: -1.730 local terms energy: -458.355213 where: bonds (distance) C4'-P energy: -102.471 bonds (distance) P-C4' energy: -130.121 flat angles C4'-P-C4' energy: -102.332 flat angles P-C4'-P energy: -76.954 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 32.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1044.799567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.799567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.187179 (E_RNA) where: Base-Base interactions energy: -632.016 where: short stacking energy: -252.507 Base-Backbone interact. energy: 8.382 local terms energy: -452.552698 where: bonds (distance) C4'-P energy: -117.408 bonds (distance) P-C4' energy: -128.967 flat angles C4'-P-C4' energy: -116.709 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 31.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1910.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.355227 (E_RNA) where: Base-Base interactions energy: -1260.000 where: short stacking energy: -552.743 Base-Backbone interact. energy: -3.315 local terms energy: -676.040349 where: bonds (distance) C4'-P energy: -155.762 bonds (distance) P-C4' energy: -129.126 flat angles C4'-P-C4' energy: -147.347 flat angles P-C4'-P energy: -101.523 tors. eta vs tors. theta energy: -142.281 Dist. restrs. and SS energy: 28.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1816.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.379696 (E_RNA) where: Base-Base interactions energy: -1190.792 where: short stacking energy: -532.609 Base-Backbone interact. energy: -2.238 local terms energy: -642.350189 where: bonds (distance) C4'-P energy: -137.287 bonds (distance) P-C4' energy: -130.934 flat angles C4'-P-C4' energy: -151.813 flat angles P-C4'-P energy: -81.798 tors. eta vs tors. theta energy: -140.518 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1657.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.901654 (E_RNA) where: Base-Base interactions energy: -1072.431 where: short stacking energy: -506.651 Base-Backbone interact. energy: -0.778 local terms energy: -621.691746 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -144.239 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -129.411 Dist. restrs. and SS energy: 37.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1594.910852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.910852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.799298 (E_RNA) where: Base-Base interactions energy: -1033.379 where: short stacking energy: -451.374 Base-Backbone interact. energy: 3.193 local terms energy: -585.613380 where: bonds (distance) C4'-P energy: -134.567 bonds (distance) P-C4' energy: -121.548 flat angles C4'-P-C4' energy: -143.833 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: 20.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1676.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.588520 (E_RNA) where: Base-Base interactions energy: -1105.213 where: short stacking energy: -460.954 Base-Backbone interact. energy: -3.669 local terms energy: -580.706988 where: bonds (distance) C4'-P energy: -125.837 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -116.880 flat angles P-C4'-P energy: -84.797 tors. eta vs tors. theta energy: -118.651 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1491.616568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.616568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.297670 (E_RNA) where: Base-Base interactions energy: -964.390 where: short stacking energy: -432.480 Base-Backbone interact. energy: 1.058 local terms energy: -554.965905 where: bonds (distance) C4'-P energy: -104.077 bonds (distance) P-C4' energy: -118.026 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -79.128 tors. eta vs tors. theta energy: -112.675 Dist. restrs. and SS energy: 26.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1298.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.268054 (E_RNA) where: Base-Base interactions energy: -839.828 where: short stacking energy: -368.703 Base-Backbone interact. energy: 3.216 local terms energy: -484.656542 where: bonds (distance) C4'-P energy: -104.186 bonds (distance) P-C4' energy: -134.318 flat angles C4'-P-C4' energy: -105.490 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: 22.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1211.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.675269 (E_RNA) where: Base-Base interactions energy: -768.205 where: short stacking energy: -335.815 Base-Backbone interact. energy: 2.086 local terms energy: -461.556074 where: bonds (distance) C4'-P energy: -91.653 bonds (distance) P-C4' energy: -112.644 flat angles C4'-P-C4' energy: -118.558 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 16.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1147.695644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.695644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.330474 (E_RNA) where: Base-Base interactions energy: -716.078 where: short stacking energy: -310.237 Base-Backbone interact. energy: -2.486 local terms energy: -463.766863 where: bonds (distance) C4'-P energy: -125.416 bonds (distance) P-C4' energy: -105.421 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -74.534 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 34.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1078.554462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.554462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.445300 (E_RNA) where: Base-Base interactions energy: -638.858 where: short stacking energy: -268.701 Base-Backbone interact. energy: -1.483 local terms energy: -448.105175 where: bonds (distance) C4'-P energy: -121.345 bonds (distance) P-C4' energy: -115.582 flat angles C4'-P-C4' energy: -99.447 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1905.268566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.268566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.972649 (E_RNA) where: Base-Base interactions energy: -1238.236 where: short stacking energy: -566.174 Base-Backbone interact. energy: -0.683 local terms energy: -692.054426 where: bonds (distance) C4'-P energy: -137.032 bonds (distance) P-C4' energy: -149.268 flat angles C4'-P-C4' energy: -146.378 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -156.258 Dist. restrs. and SS energy: 25.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1795.370337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.370337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.537649 (E_RNA) where: Base-Base interactions energy: -1174.471 where: short stacking energy: -521.251 Base-Backbone interact. energy: -0.912 local terms energy: -641.153777 where: bonds (distance) C4'-P energy: -140.066 bonds (distance) P-C4' energy: -128.647 flat angles C4'-P-C4' energy: -136.487 flat angles P-C4'-P energy: -104.690 tors. eta vs tors. theta energy: -131.264 Dist. restrs. and SS energy: 21.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1694.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.103304 (E_RNA) where: Base-Base interactions energy: -1096.164 where: short stacking energy: -490.542 Base-Backbone interact. energy: -1.149 local terms energy: -630.789535 where: bonds (distance) C4'-P energy: -137.136 bonds (distance) P-C4' energy: -123.373 flat angles C4'-P-C4' energy: -150.517 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -137.053 Dist. restrs. and SS energy: 33.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1803.403695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.403695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.423540 (E_RNA) where: Base-Base interactions energy: -1200.720 where: short stacking energy: -527.834 Base-Backbone interact. energy: -3.759 local terms energy: -613.944840 where: bonds (distance) C4'-P energy: -121.402 bonds (distance) P-C4' energy: -139.480 flat angles C4'-P-C4' energy: -128.927 flat angles P-C4'-P energy: -80.563 tors. eta vs tors. theta energy: -143.572 Dist. restrs. and SS energy: 15.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1580.064648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.064648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.128715 (E_RNA) where: Base-Base interactions energy: -1034.636 where: short stacking energy: -450.294 Base-Backbone interact. energy: -1.501 local terms energy: -563.991320 where: bonds (distance) C4'-P energy: -139.500 bonds (distance) P-C4' energy: -116.061 flat angles C4'-P-C4' energy: -117.425 flat angles P-C4'-P energy: -83.733 tors. eta vs tors. theta energy: -107.273 Dist. restrs. and SS energy: 20.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1476.551906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.551906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.435562 (E_RNA) where: Base-Base interactions energy: -958.450 where: short stacking energy: -385.793 Base-Backbone interact. energy: -1.383 local terms energy: -542.602158 where: bonds (distance) C4'-P energy: -129.558 bonds (distance) P-C4' energy: -129.570 flat angles C4'-P-C4' energy: -121.964 flat angles P-C4'-P energy: -75.778 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: 25.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1362.858418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.247434 (E_RNA) where: Base-Base interactions energy: -854.244 where: short stacking energy: -388.470 Base-Backbone interact. energy: -0.793 local terms energy: -523.210740 where: bonds (distance) C4'-P energy: -108.732 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -124.243 flat angles P-C4'-P energy: -75.960 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 15.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1282.569063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.569063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.850724 (E_RNA) where: Base-Base interactions energy: -801.822 where: short stacking energy: -349.382 Base-Backbone interact. energy: 5.228 local terms energy: -523.256059 where: bonds (distance) C4'-P energy: -118.194 bonds (distance) P-C4' energy: -133.538 flat angles C4'-P-C4' energy: -112.000 flat angles P-C4'-P energy: -74.415 tors. eta vs tors. theta energy: -85.109 Dist. restrs. and SS energy: 37.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1156.004892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.004892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.433911 (E_RNA) where: Base-Base interactions energy: -724.918 where: short stacking energy: -313.736 Base-Backbone interact. energy: 0.876 local terms energy: -453.392376 where: bonds (distance) C4'-P energy: -90.742 bonds (distance) P-C4' energy: -106.898 flat angles C4'-P-C4' energy: -113.717 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 21.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1205.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.662251 (E_RNA) where: Base-Base interactions energy: -763.830 where: short stacking energy: -336.952 Base-Backbone interact. energy: 4.573 local terms energy: -458.405281 where: bonds (distance) C4'-P energy: -115.425 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -105.879 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -89.924 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1943.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.904211 (E_RNA) where: Base-Base interactions energy: -1276.645 where: short stacking energy: -560.798 Base-Backbone interact. energy: -2.237 local terms energy: -688.022193 where: bonds (distance) C4'-P energy: -129.847 bonds (distance) P-C4' energy: -146.859 flat angles C4'-P-C4' energy: -156.613 flat angles P-C4'-P energy: -90.053 tors. eta vs tors. theta energy: -164.650 Dist. restrs. and SS energy: 23.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1853.607239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.607239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.295598 (E_RNA) where: Base-Base interactions energy: -1201.790 where: short stacking energy: -518.947 Base-Backbone interact. energy: 0.911 local terms energy: -668.416057 where: bonds (distance) C4'-P energy: -148.814 bonds (distance) P-C4' energy: -138.419 flat angles C4'-P-C4' energy: -142.531 flat angles P-C4'-P energy: -101.918 tors. eta vs tors. theta energy: -136.734 Dist. restrs. and SS energy: 15.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1854.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.749085 (E_RNA) where: Base-Base interactions energy: -1232.709 where: short stacking energy: -528.835 Base-Backbone interact. energy: -3.864 local terms energy: -633.176389 where: bonds (distance) C4'-P energy: -125.472 bonds (distance) P-C4' energy: -144.102 flat angles C4'-P-C4' energy: -136.688 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -141.707 Dist. restrs. and SS energy: 14.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1657.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.253595 (E_RNA) where: Base-Base interactions energy: -1107.928 where: short stacking energy: -476.185 Base-Backbone interact. energy: -3.926 local terms energy: -571.398882 where: bonds (distance) C4'-P energy: -131.520 bonds (distance) P-C4' energy: -121.760 flat angles C4'-P-C4' energy: -123.495 flat angles P-C4'-P energy: -74.819 tors. eta vs tors. theta energy: -119.805 Dist. restrs. and SS energy: 25.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1591.418981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.418981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.218738 (E_RNA) where: Base-Base interactions energy: -1045.433 where: short stacking energy: -464.034 Base-Backbone interact. energy: -1.826 local terms energy: -567.960432 where: bonds (distance) C4'-P energy: -123.739 bonds (distance) P-C4' energy: -127.156 flat angles C4'-P-C4' energy: -130.488 flat angles P-C4'-P energy: -66.115 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 23.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1471.083444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.083444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.758860 (E_RNA) where: Base-Base interactions energy: -954.443 where: short stacking energy: -431.764 Base-Backbone interact. energy: 4.318 local terms energy: -552.633331 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -111.322 flat angles C4'-P-C4' energy: -125.101 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -122.903 Dist. restrs. and SS energy: 31.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1382.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.111587 (E_RNA) where: Base-Base interactions energy: -857.716 where: short stacking energy: -390.276 Base-Backbone interact. energy: 0.386 local terms energy: -537.780827 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -128.632 flat angles C4'-P-C4' energy: -109.884 flat angles P-C4'-P energy: -84.623 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1282.987813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.987813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.467635 (E_RNA) where: Base-Base interactions energy: -809.551 where: short stacking energy: -352.791 Base-Backbone interact. energy: -1.213 local terms energy: -509.704009 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -116.556 flat angles C4'-P-C4' energy: -126.988 flat angles P-C4'-P energy: -77.485 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: 37.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1229.424992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.424992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.920106 (E_RNA) where: Base-Base interactions energy: -770.321 where: short stacking energy: -338.082 Base-Backbone interact. energy: -3.006 local terms energy: -481.592475 where: bonds (distance) C4'-P energy: -109.491 bonds (distance) P-C4' energy: -109.102 flat angles C4'-P-C4' energy: -113.407 flat angles P-C4'-P energy: -71.961 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 25.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1018.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.990250 (E_RNA) where: Base-Base interactions energy: -620.058 where: short stacking energy: -252.097 Base-Backbone interact. energy: -1.687 local terms energy: -428.245753 where: bonds (distance) C4'-P energy: -128.353 bonds (distance) P-C4' energy: -103.227 flat angles C4'-P-C4' energy: -110.291 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 31.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1956.344215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.344215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.336437 (E_RNA) where: Base-Base interactions energy: -1283.601 where: short stacking energy: -580.821 Base-Backbone interact. energy: -3.094 local terms energy: -694.642040 where: bonds (distance) C4'-P energy: -146.165 bonds (distance) P-C4' energy: -138.936 flat angles C4'-P-C4' energy: -153.159 flat angles P-C4'-P energy: -87.825 tors. eta vs tors. theta energy: -168.556 Dist. restrs. and SS energy: 24.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1913.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.380025 (E_RNA) where: Base-Base interactions energy: -1258.082 where: short stacking energy: -551.314 Base-Backbone interact. energy: -0.849 local terms energy: -674.449282 where: bonds (distance) C4'-P energy: -139.090 bonds (distance) P-C4' energy: -137.489 flat angles C4'-P-C4' energy: -146.129 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 20.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1856.135233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.135233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.850246 (E_RNA) where: Base-Base interactions energy: -1210.190 where: short stacking energy: -548.014 Base-Backbone interact. energy: 1.736 local terms energy: -661.395480 where: bonds (distance) C4'-P energy: -128.179 bonds (distance) P-C4' energy: -145.321 flat angles C4'-P-C4' energy: -142.891 flat angles P-C4'-P energy: -90.731 tors. eta vs tors. theta energy: -154.275 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1716.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.736378 (E_RNA) where: Base-Base interactions energy: -1136.958 where: short stacking energy: -523.385 Base-Backbone interact. energy: -0.475 local terms energy: -595.302969 where: bonds (distance) C4'-P energy: -112.885 bonds (distance) P-C4' energy: -132.545 flat angles C4'-P-C4' energy: -133.705 flat angles P-C4'-P energy: -79.710 tors. eta vs tors. theta energy: -136.459 Dist. restrs. and SS energy: 16.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1561.239586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.239586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.855643 (E_RNA) where: Base-Base interactions energy: -1001.415 where: short stacking energy: -439.802 Base-Backbone interact. energy: -3.100 local terms energy: -585.340192 where: bonds (distance) C4'-P energy: -119.134 bonds (distance) P-C4' energy: -122.603 flat angles C4'-P-C4' energy: -133.070 flat angles P-C4'-P energy: -96.558 tors. eta vs tors. theta energy: -113.975 Dist. restrs. and SS energy: 28.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1471.741005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.741005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.197714 (E_RNA) where: Base-Base interactions energy: -955.120 where: short stacking energy: -435.761 Base-Backbone interact. energy: -2.260 local terms energy: -541.817573 where: bonds (distance) C4'-P energy: -109.495 bonds (distance) P-C4' energy: -123.156 flat angles C4'-P-C4' energy: -125.728 flat angles P-C4'-P energy: -69.068 tors. eta vs tors. theta energy: -114.370 Dist. restrs. and SS energy: 27.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1343.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.970637 (E_RNA) where: Base-Base interactions energy: -863.253 where: short stacking energy: -389.222 Base-Backbone interact. energy: 0.929 local terms energy: -499.646366 where: bonds (distance) C4'-P energy: -118.087 bonds (distance) P-C4' energy: -124.880 flat angles C4'-P-C4' energy: -103.629 flat angles P-C4'-P energy: -71.740 tors. eta vs tors. theta energy: -81.311 Dist. restrs. and SS energy: 18.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1320.183850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.183850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.032334 (E_RNA) where: Base-Base interactions energy: -868.410 where: short stacking energy: -391.989 Base-Backbone interact. energy: -3.070 local terms energy: -483.551503 where: bonds (distance) C4'-P energy: -111.562 bonds (distance) P-C4' energy: -106.518 flat angles C4'-P-C4' energy: -113.224 flat angles P-C4'-P energy: -74.763 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: 34.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1247.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.175578 (E_RNA) where: Base-Base interactions energy: -811.723 where: short stacking energy: -360.786 Base-Backbone interact. energy: -3.600 local terms energy: -447.852715 where: bonds (distance) C4'-P energy: -97.771 bonds (distance) P-C4' energy: -90.298 flat angles C4'-P-C4' energy: -105.322 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -84.351 Dist. restrs. and SS energy: 16.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1031.476916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.476916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.393200 (E_RNA) where: Base-Base interactions energy: -646.774 where: short stacking energy: -281.511 Base-Backbone interact. energy: 6.135 local terms energy: -420.754508 where: bonds (distance) C4'-P energy: -112.188 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -93.808 flat angles P-C4'-P energy: -79.496 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 29.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1999.393733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.393733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.804920 (E_RNA) where: Base-Base interactions energy: -1332.179 where: short stacking energy: -602.314 Base-Backbone interact. energy: -1.934 local terms energy: -691.692224 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -146.351 flat angles P-C4'-P energy: -106.903 tors. eta vs tors. theta energy: -182.813 Dist. restrs. and SS energy: 26.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1945.728631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.728631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.039153 (E_RNA) where: Base-Base interactions energy: -1272.366 where: short stacking energy: -560.807 Base-Backbone interact. energy: -1.883 local terms energy: -686.790646 where: bonds (distance) C4'-P energy: -131.244 bonds (distance) P-C4' energy: -146.522 flat angles C4'-P-C4' energy: -155.417 flat angles P-C4'-P energy: -98.446 tors. eta vs tors. theta energy: -155.161 Dist. restrs. and SS energy: 15.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1841.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.938356 (E_RNA) where: Base-Base interactions energy: -1211.215 where: short stacking energy: -508.560 Base-Backbone interact. energy: -4.841 local terms energy: -638.882715 where: bonds (distance) C4'-P energy: -132.686 bonds (distance) P-C4' energy: -133.707 flat angles C4'-P-C4' energy: -146.251 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -143.194 Dist. restrs. and SS energy: 12.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1720.834181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.834181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.157699 (E_RNA) where: Base-Base interactions energy: -1134.977 where: short stacking energy: -505.045 Base-Backbone interact. energy: -0.737 local terms energy: -602.443035 where: bonds (distance) C4'-P energy: -122.464 bonds (distance) P-C4' energy: -135.289 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -150.910 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1650.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.746229 (E_RNA) where: Base-Base interactions energy: -1078.813 where: short stacking energy: -506.452 Base-Backbone interact. energy: -1.813 local terms energy: -600.119961 where: bonds (distance) C4'-P energy: -128.159 bonds (distance) P-C4' energy: -118.166 flat angles C4'-P-C4' energy: -147.242 flat angles P-C4'-P energy: -82.809 tors. eta vs tors. theta energy: -123.743 Dist. restrs. and SS energy: 30.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1500.063728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.063728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.709824 (E_RNA) where: Base-Base interactions energy: -974.641 where: short stacking energy: -396.181 Base-Backbone interact. energy: -0.242 local terms energy: -546.827074 where: bonds (distance) C4'-P energy: -114.476 bonds (distance) P-C4' energy: -113.734 flat angles C4'-P-C4' energy: -139.591 flat angles P-C4'-P energy: -77.363 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: 21.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1378.479863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.479863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.787269 (E_RNA) where: Base-Base interactions energy: -891.260 where: short stacking energy: -397.711 Base-Backbone interact. energy: 1.327 local terms energy: -511.854703 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -122.183 flat angles C4'-P-C4' energy: -126.666 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 23.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1283.096228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.096228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.406202 (E_RNA) where: Base-Base interactions energy: -840.027 where: short stacking energy: -353.455 Base-Backbone interact. energy: -2.423 local terms energy: -456.956424 where: bonds (distance) C4'-P energy: -123.702 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -109.814 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 16.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1255.525713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.525713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.661668 (E_RNA) where: Base-Base interactions energy: -795.273 where: short stacking energy: -362.375 Base-Backbone interact. energy: 0.394 local terms energy: -483.782855 where: bonds (distance) C4'-P energy: -107.087 bonds (distance) P-C4' energy: -107.595 flat angles C4'-P-C4' energy: -108.926 flat angles P-C4'-P energy: -74.038 tors. eta vs tors. theta energy: -86.137 Dist. restrs. and SS energy: 23.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1035.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.261968 (E_RNA) where: Base-Base interactions energy: -645.204 where: short stacking energy: -304.546 Base-Backbone interact. energy: -1.044 local terms energy: -427.014752 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -81.121 flat angles C4'-P-C4' energy: -108.740 flat angles P-C4'-P energy: -70.880 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 37.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2012.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.786801 (E_RNA) where: Base-Base interactions energy: -1320.735 where: short stacking energy: -579.694 Base-Backbone interact. energy: -1.155 local terms energy: -716.896739 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -138.458 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -184.549 Dist. restrs. and SS energy: 26.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1957.239019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.239019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.631207 (E_RNA) where: Base-Base interactions energy: -1280.111 where: short stacking energy: -561.391 Base-Backbone interact. energy: -2.892 local terms energy: -693.628060 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -140.847 flat angles C4'-P-C4' energy: -147.355 flat angles P-C4'-P energy: -104.305 tors. eta vs tors. theta energy: -174.187 Dist. restrs. and SS energy: 19.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1878.784919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.784919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.994061 (E_RNA) where: Base-Base interactions energy: -1249.204 where: short stacking energy: -540.590 Base-Backbone interact. energy: -7.554 local terms energy: -635.236046 where: bonds (distance) C4'-P energy: -129.471 bonds (distance) P-C4' energy: -120.967 flat angles C4'-P-C4' energy: -135.912 flat angles P-C4'-P energy: -88.054 tors. eta vs tors. theta energy: -160.832 Dist. restrs. and SS energy: 13.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1723.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.025424 (E_RNA) where: Base-Base interactions energy: -1133.415 where: short stacking energy: -502.239 Base-Backbone interact. energy: -3.923 local terms energy: -610.687763 where: bonds (distance) C4'-P energy: -123.754 bonds (distance) P-C4' energy: -127.875 flat angles C4'-P-C4' energy: -123.519 flat angles P-C4'-P energy: -88.740 tors. eta vs tors. theta energy: -146.800 Dist. restrs. and SS energy: 24.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1668.554771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.554771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.290245 (E_RNA) where: Base-Base interactions energy: -1089.857 where: short stacking energy: -503.685 Base-Backbone interact. energy: 0.221 local terms energy: -599.653757 where: bonds (distance) C4'-P energy: -131.600 bonds (distance) P-C4' energy: -108.856 flat angles C4'-P-C4' energy: -141.625 flat angles P-C4'-P energy: -83.101 tors. eta vs tors. theta energy: -134.471 Dist. restrs. and SS energy: 20.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1554.609672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.609672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.032485 (E_RNA) where: Base-Base interactions energy: -1011.207 where: short stacking energy: -431.180 Base-Backbone interact. energy: -0.276 local terms energy: -548.549835 where: bonds (distance) C4'-P energy: -132.574 bonds (distance) P-C4' energy: -117.629 flat angles C4'-P-C4' energy: -120.724 flat angles P-C4'-P energy: -80.866 tors. eta vs tors. theta energy: -96.757 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1338.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.664474 (E_RNA) where: Base-Base interactions energy: -859.440 where: short stacking energy: -359.437 Base-Backbone interact. energy: -0.156 local terms energy: -506.068197 where: bonds (distance) C4'-P energy: -127.695 bonds (distance) P-C4' energy: -121.144 flat angles C4'-P-C4' energy: -128.483 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 26.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1306.902067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.902067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.036808 (E_RNA) where: Base-Base interactions energy: -839.333 where: short stacking energy: -336.158 Base-Backbone interact. energy: -4.210 local terms energy: -478.493693 where: bonds (distance) C4'-P energy: -113.247 bonds (distance) P-C4' energy: -110.834 flat angles C4'-P-C4' energy: -114.534 flat angles P-C4'-P energy: -76.155 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 15.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1275.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.026681 (E_RNA) where: Base-Base interactions energy: -816.907 where: short stacking energy: -378.879 Base-Backbone interact. energy: -0.784 local terms energy: -479.335656 where: bonds (distance) C4'-P energy: -123.681 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -115.285 flat angles P-C4'-P energy: -63.477 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1100.427740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.427740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.560831 (E_RNA) where: Base-Base interactions energy: -637.580 where: short stacking energy: -274.216 Base-Backbone interact. energy: 1.886 local terms energy: -495.866359 where: bonds (distance) C4'-P energy: -126.096 bonds (distance) P-C4' energy: -131.279 flat angles C4'-P-C4' energy: -121.874 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 31.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2043.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.140808 (E_RNA) where: Base-Base interactions energy: -1359.784 where: short stacking energy: -613.822 Base-Backbone interact. energy: -1.431 local terms energy: -708.925552 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -145.403 flat angles C4'-P-C4' energy: -148.974 flat angles P-C4'-P energy: -111.837 tors. eta vs tors. theta energy: -172.632 Dist. restrs. and SS energy: 26.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1978.606860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.606860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.325976 (E_RNA) where: Base-Base interactions energy: -1301.722 where: short stacking energy: -584.929 Base-Backbone interact. energy: -5.891 local terms energy: -685.712746 where: bonds (distance) C4'-P energy: -137.127 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -102.330 tors. eta vs tors. theta energy: -175.596 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1889.666482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.666482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.452425 (E_RNA) where: Base-Base interactions energy: -1256.773 where: short stacking energy: -563.952 Base-Backbone interact. energy: -2.082 local terms energy: -640.596852 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -125.346 flat angles C4'-P-C4' energy: -145.192 flat angles P-C4'-P energy: -84.224 tors. eta vs tors. theta energy: -158.602 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1731.436768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.436768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.088017 (E_RNA) where: Base-Base interactions energy: -1133.409 where: short stacking energy: -515.001 Base-Backbone interact. energy: 0.222 local terms energy: -616.901026 where: bonds (distance) C4'-P energy: -131.521 bonds (distance) P-C4' energy: -128.992 flat angles C4'-P-C4' energy: -129.940 flat angles P-C4'-P energy: -84.881 tors. eta vs tors. theta energy: -141.568 Dist. restrs. and SS energy: 18.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1655.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.574530 (E_RNA) where: Base-Base interactions energy: -1091.857 where: short stacking energy: -482.481 Base-Backbone interact. energy: -1.103 local terms energy: -576.614697 where: bonds (distance) C4'-P energy: -119.508 bonds (distance) P-C4' energy: -122.359 flat angles C4'-P-C4' energy: -128.356 flat angles P-C4'-P energy: -89.955 tors. eta vs tors. theta energy: -116.437 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1561.067513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.067513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.502736 (E_RNA) where: Base-Base interactions energy: -1015.010 where: short stacking energy: -465.354 Base-Backbone interact. energy: 0.829 local terms energy: -553.321511 where: bonds (distance) C4'-P energy: -123.305 bonds (distance) P-C4' energy: -118.954 flat angles C4'-P-C4' energy: -137.707 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -105.434 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1448.118032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.118032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.197062 (E_RNA) where: Base-Base interactions energy: -916.897 where: short stacking energy: -400.167 Base-Backbone interact. energy: 1.188 local terms energy: -546.488400 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -123.265 flat angles C4'-P-C4' energy: -130.713 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1256.360905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.360905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.293941 (E_RNA) where: Base-Base interactions energy: -835.448 where: short stacking energy: -366.257 Base-Backbone interact. energy: -2.866 local terms energy: -443.980105 where: bonds (distance) C4'-P energy: -109.911 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -115.520 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 25.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1287.433043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.433043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.447314 (E_RNA) where: Base-Base interactions energy: -823.757 where: short stacking energy: -360.525 Base-Backbone interact. energy: -0.816 local terms energy: -482.874376 where: bonds (distance) C4'-P energy: -104.198 bonds (distance) P-C4' energy: -113.944 flat angles C4'-P-C4' energy: -106.031 flat angles P-C4'-P energy: -75.813 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 20.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1101.979287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.979287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.455729 (E_RNA) where: Base-Base interactions energy: -711.227 where: short stacking energy: -301.678 Base-Backbone interact. energy: 2.614 local terms energy: -417.842460 where: bonds (distance) C4'-P energy: -98.837 bonds (distance) P-C4' energy: -100.983 flat angles C4'-P-C4' energy: -105.169 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 24.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2053.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.259859 (E_RNA) where: Base-Base interactions energy: -1389.111 where: short stacking energy: -630.308 Base-Backbone interact. energy: -3.161 local terms energy: -687.987277 where: bonds (distance) C4'-P energy: -144.535 bonds (distance) P-C4' energy: -126.227 flat angles C4'-P-C4' energy: -140.124 flat angles P-C4'-P energy: -94.810 tors. eta vs tors. theta energy: -182.290 Dist. restrs. and SS energy: 26.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1964.621191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.621191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.963104 (E_RNA) where: Base-Base interactions energy: -1308.269 where: short stacking energy: -602.462 Base-Backbone interact. energy: -2.571 local terms energy: -671.123219 where: bonds (distance) C4'-P energy: -126.412 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -174.141 Dist. restrs. and SS energy: 17.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1911.040241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.040241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.290059 (E_RNA) where: Base-Base interactions energy: -1266.108 where: short stacking energy: -571.181 Base-Backbone interact. energy: -3.592 local terms energy: -662.589900 where: bonds (distance) C4'-P energy: -123.806 bonds (distance) P-C4' energy: -138.535 flat angles C4'-P-C4' energy: -146.538 flat angles P-C4'-P energy: -98.432 tors. eta vs tors. theta energy: -155.279 Dist. restrs. and SS energy: 21.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1764.218596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.218596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.420545 (E_RNA) where: Base-Base interactions energy: -1156.520 where: short stacking energy: -502.679 Base-Backbone interact. energy: -2.662 local terms energy: -634.238564 where: bonds (distance) C4'-P energy: -113.342 bonds (distance) P-C4' energy: -140.130 flat angles C4'-P-C4' energy: -136.997 flat angles P-C4'-P energy: -103.129 tors. eta vs tors. theta energy: -140.640 Dist. restrs. and SS energy: 29.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1587.789541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.789541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.658636 (E_RNA) where: Base-Base interactions energy: -1035.009 where: short stacking energy: -442.907 Base-Backbone interact. energy: 3.869 local terms energy: -576.517827 where: bonds (distance) C4'-P energy: -131.235 bonds (distance) P-C4' energy: -120.050 flat angles C4'-P-C4' energy: -132.497 flat angles P-C4'-P energy: -86.561 tors. eta vs tors. theta energy: -106.175 Dist. restrs. and SS energy: 19.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1608.077868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.077868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.400623 (E_RNA) where: Base-Base interactions energy: -1047.993 where: short stacking energy: -456.318 Base-Backbone interact. energy: -2.224 local terms energy: -561.182761 where: bonds (distance) C4'-P energy: -117.945 bonds (distance) P-C4' energy: -123.411 flat angles C4'-P-C4' energy: -135.917 flat angles P-C4'-P energy: -82.649 tors. eta vs tors. theta energy: -101.260 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1427.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.343740 (E_RNA) where: Base-Base interactions energy: -888.169 where: short stacking energy: -404.760 Base-Backbone interact. energy: 0.947 local terms energy: -561.121452 where: bonds (distance) C4'-P energy: -120.287 bonds (distance) P-C4' energy: -129.335 flat angles C4'-P-C4' energy: -136.730 flat angles P-C4'-P energy: -77.783 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 20.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1357.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.100998 (E_RNA) where: Base-Base interactions energy: -859.752 where: short stacking energy: -357.450 Base-Backbone interact. energy: 2.314 local terms energy: -510.662788 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -110.361 flat angles C4'-P-C4' energy: -114.330 flat angles P-C4'-P energy: -82.897 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1115.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.466895 (E_RNA) where: Base-Base interactions energy: -706.793 where: short stacking energy: -313.685 Base-Backbone interact. energy: 1.541 local terms energy: -442.215276 where: bonds (distance) C4'-P energy: -101.992 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -103.085 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 32.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1063.153673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.153673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.740664 (E_RNA) where: Base-Base interactions energy: -664.144 where: short stacking energy: -271.847 Base-Backbone interact. energy: 2.080 local terms energy: -432.676554 where: bonds (distance) C4'-P energy: -102.516 bonds (distance) P-C4' energy: -126.043 flat angles C4'-P-C4' energy: -98.601 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 31.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2066.188430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.188430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.366323 (E_RNA) where: Base-Base interactions energy: -1385.890 where: short stacking energy: -604.691 Base-Backbone interact. energy: -0.001 local terms energy: -703.474682 where: bonds (distance) C4'-P energy: -135.399 bonds (distance) P-C4' energy: -143.231 flat angles C4'-P-C4' energy: -148.222 flat angles P-C4'-P energy: -92.429 tors. eta vs tors. theta energy: -184.193 Dist. restrs. and SS energy: 23.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1985.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.188308 (E_RNA) where: Base-Base interactions energy: -1308.724 where: short stacking energy: -591.394 Base-Backbone interact. energy: 1.389 local terms energy: -693.853928 where: bonds (distance) C4'-P energy: -143.399 bonds (distance) P-C4' energy: -139.562 flat angles C4'-P-C4' energy: -147.159 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -174.520 Dist. restrs. and SS energy: 15.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1918.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.381794 (E_RNA) where: Base-Base interactions energy: -1278.633 where: short stacking energy: -553.695 Base-Backbone interact. energy: -3.293 local terms energy: -647.456564 where: bonds (distance) C4'-P energy: -139.771 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -142.705 flat angles P-C4'-P energy: -90.453 tors. eta vs tors. theta energy: -153.141 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1735.559887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.978339 (E_RNA) where: Base-Base interactions energy: -1147.775 where: short stacking energy: -506.867 Base-Backbone interact. energy: -0.706 local terms energy: -617.497333 where: bonds (distance) C4'-P energy: -140.874 bonds (distance) P-C4' energy: -137.242 flat angles C4'-P-C4' energy: -133.833 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -133.728 Dist. restrs. and SS energy: 30.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1638.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.413845 (E_RNA) where: Base-Base interactions energy: -1066.378 where: short stacking energy: -432.308 Base-Backbone interact. energy: -3.630 local terms energy: -576.405613 where: bonds (distance) C4'-P energy: -125.649 bonds (distance) P-C4' energy: -133.732 flat angles C4'-P-C4' energy: -131.261 flat angles P-C4'-P energy: -73.815 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1577.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.237361 (E_RNA) where: Base-Base interactions energy: -1037.388 where: short stacking energy: -448.669 Base-Backbone interact. energy: -1.251 local terms energy: -562.598603 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -111.559 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -87.415 tors. eta vs tors. theta energy: -112.219 Dist. restrs. and SS energy: 23.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1416.747621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.747621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.623835 (E_RNA) where: Base-Base interactions energy: -905.194 where: short stacking energy: -389.269 Base-Backbone interact. energy: -2.488 local terms energy: -521.942123 where: bonds (distance) C4'-P energy: -115.276 bonds (distance) P-C4' energy: -125.968 flat angles C4'-P-C4' energy: -99.279 flat angles P-C4'-P energy: -93.598 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: 12.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1360.587217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.587217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.928210 (E_RNA) where: Base-Base interactions energy: -853.605 where: short stacking energy: -384.084 Base-Backbone interact. energy: 0.282 local terms energy: -527.605299 where: bonds (distance) C4'-P energy: -131.143 bonds (distance) P-C4' energy: -108.492 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -80.010 tors. eta vs tors. theta energy: -87.082 Dist. restrs. and SS energy: 20.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1121.130891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.130891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.353279 (E_RNA) where: Base-Base interactions energy: -674.033 where: short stacking energy: -291.412 Base-Backbone interact. energy: 1.215 local terms energy: -482.536008 where: bonds (distance) C4'-P energy: -124.191 bonds (distance) P-C4' energy: -120.951 flat angles C4'-P-C4' energy: -118.081 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 34.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1053.749662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.749662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.250132 (E_RNA) where: Base-Base interactions energy: -653.172 where: short stacking energy: -297.214 Base-Backbone interact. energy: -2.743 local terms energy: -420.335023 where: bonds (distance) C4'-P energy: -111.762 bonds (distance) P-C4' energy: -104.766 flat angles C4'-P-C4' energy: -112.617 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 22.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2054.288188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.288188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.226495 (E_RNA) where: Base-Base interactions energy: -1360.032 where: short stacking energy: -611.795 Base-Backbone interact. energy: -3.756 local terms energy: -715.437996 where: bonds (distance) C4'-P energy: -138.170 bonds (distance) P-C4' energy: -145.709 flat angles C4'-P-C4' energy: -163.541 flat angles P-C4'-P energy: -104.856 tors. eta vs tors. theta energy: -163.163 Dist. restrs. and SS energy: 24.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2037.644415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.644415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.547574 (E_RNA) where: Base-Base interactions energy: -1372.324 where: short stacking energy: -610.988 Base-Backbone interact. energy: 2.097 local terms energy: -680.320278 where: bonds (distance) C4'-P energy: -122.762 bonds (distance) P-C4' energy: -151.607 flat angles C4'-P-C4' energy: -146.760 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -181.142 Dist. restrs. and SS energy: 12.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1896.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.384173 (E_RNA) where: Base-Base interactions energy: -1256.476 where: short stacking energy: -565.624 Base-Backbone interact. energy: -0.519 local terms energy: -654.389432 where: bonds (distance) C4'-P energy: -117.284 bonds (distance) P-C4' energy: -132.494 flat angles C4'-P-C4' energy: -141.116 flat angles P-C4'-P energy: -101.718 tors. eta vs tors. theta energy: -161.776 Dist. restrs. and SS energy: 14.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1788.758403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.758403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.125833 (E_RNA) where: Base-Base interactions energy: -1157.641 where: short stacking energy: -521.902 Base-Backbone interact. energy: 0.756 local terms energy: -653.240253 where: bonds (distance) C4'-P energy: -142.150 bonds (distance) P-C4' energy: -130.633 flat angles C4'-P-C4' energy: -132.036 flat angles P-C4'-P energy: -94.405 tors. eta vs tors. theta energy: -154.016 Dist. restrs. and SS energy: 21.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1675.702666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.702666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.839848 (E_RNA) where: Base-Base interactions energy: -1115.457 where: short stacking energy: -485.118 Base-Backbone interact. energy: -4.595 local terms energy: -570.787113 where: bonds (distance) C4'-P energy: -130.816 bonds (distance) P-C4' energy: -116.599 flat angles C4'-P-C4' energy: -116.211 flat angles P-C4'-P energy: -81.465 tors. eta vs tors. theta energy: -125.696 Dist. restrs. and SS energy: 15.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1656.228288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.228288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.897278 (E_RNA) where: Base-Base interactions energy: -1088.364 where: short stacking energy: -475.908 Base-Backbone interact. energy: 4.541 local terms energy: -588.074712 where: bonds (distance) C4'-P energy: -104.437 bonds (distance) P-C4' energy: -125.789 flat angles C4'-P-C4' energy: -128.457 flat angles P-C4'-P energy: -90.366 tors. eta vs tors. theta energy: -139.026 Dist. restrs. and SS energy: 15.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1417.364090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.364090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.876684 (E_RNA) where: Base-Base interactions energy: -902.244 where: short stacking energy: -385.655 Base-Backbone interact. energy: -0.379 local terms energy: -518.253267 where: bonds (distance) C4'-P energy: -102.232 bonds (distance) P-C4' energy: -116.925 flat angles C4'-P-C4' energy: -124.765 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -88.600 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1381.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.517762 (E_RNA) where: Base-Base interactions energy: -861.989 where: short stacking energy: -384.462 Base-Backbone interact. energy: -1.789 local terms energy: -544.740320 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -138.391 flat angles C4'-P-C4' energy: -126.095 flat angles P-C4'-P energy: -84.468 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: 27.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1184.180277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.180277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.218847 (E_RNA) where: Base-Base interactions energy: -708.937 where: short stacking energy: -316.944 Base-Backbone interact. energy: 1.550 local terms energy: -496.831604 where: bonds (distance) C4'-P energy: -116.594 bonds (distance) P-C4' energy: -127.091 flat angles C4'-P-C4' energy: -125.170 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: 20.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1040.321976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.321976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.401079 (E_RNA) where: Base-Base interactions energy: -634.826 where: short stacking energy: -293.718 Base-Backbone interact. energy: 4.882 local terms energy: -446.457953 where: bonds (distance) C4'-P energy: -117.272 bonds (distance) P-C4' energy: -117.648 flat angles C4'-P-C4' energy: -110.157 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 36.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2072.010283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.155963 (E_RNA) where: Base-Base interactions energy: -1384.824 where: short stacking energy: -634.866 Base-Backbone interact. energy: -3.571 local terms energy: -704.760860 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -133.439 flat angles C4'-P-C4' energy: -153.535 flat angles P-C4'-P energy: -95.644 tors. eta vs tors. theta energy: -179.028 Dist. restrs. and SS energy: 21.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2048.012351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.012351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.656432 (E_RNA) where: Base-Base interactions energy: -1364.497 where: short stacking energy: -597.084 Base-Backbone interact. energy: 0.859 local terms energy: -696.018145 where: bonds (distance) C4'-P energy: -134.441 bonds (distance) P-C4' energy: -150.372 flat angles C4'-P-C4' energy: -144.254 flat angles P-C4'-P energy: -98.200 tors. eta vs tors. theta energy: -168.751 Dist. restrs. and SS energy: 11.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1935.208507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.208507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.700276 (E_RNA) where: Base-Base interactions energy: -1312.581 where: short stacking energy: -557.609 Base-Backbone interact. energy: -2.842 local terms energy: -637.277767 where: bonds (distance) C4'-P energy: -127.345 bonds (distance) P-C4' energy: -125.309 flat angles C4'-P-C4' energy: -136.564 flat angles P-C4'-P energy: -89.787 tors. eta vs tors. theta energy: -158.273 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1801.401753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.401753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.202606 (E_RNA) where: Base-Base interactions energy: -1189.601 where: short stacking energy: -535.957 Base-Backbone interact. energy: -2.520 local terms energy: -640.080990 where: bonds (distance) C4'-P energy: -126.420 bonds (distance) P-C4' energy: -128.751 flat angles C4'-P-C4' energy: -129.850 flat angles P-C4'-P energy: -109.170 tors. eta vs tors. theta energy: -145.890 Dist. restrs. and SS energy: 30.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1677.774144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.774144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.582844 (E_RNA) where: Base-Base interactions energy: -1103.171 where: short stacking energy: -499.541 Base-Backbone interact. energy: 7.257 local terms energy: -601.668830 where: bonds (distance) C4'-P energy: -127.187 bonds (distance) P-C4' energy: -137.632 flat angles C4'-P-C4' energy: -143.986 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -123.666 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1641.873413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.873413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.806262 (E_RNA) where: Base-Base interactions energy: -1090.433 where: short stacking energy: -497.568 Base-Backbone interact. energy: -3.231 local terms energy: -558.141808 where: bonds (distance) C4'-P energy: -102.619 bonds (distance) P-C4' energy: -121.377 flat angles C4'-P-C4' energy: -136.222 flat angles P-C4'-P energy: -77.790 tors. eta vs tors. theta energy: -120.135 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1511.535420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.535420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.120429 (E_RNA) where: Base-Base interactions energy: -987.151 where: short stacking energy: -450.638 Base-Backbone interact. energy: -0.366 local terms energy: -531.603634 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -105.017 flat angles C4'-P-C4' energy: -128.224 flat angles P-C4'-P energy: -80.655 tors. eta vs tors. theta energy: -109.151 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1372.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.638067 (E_RNA) where: Base-Base interactions energy: -902.455 where: short stacking energy: -393.955 Base-Backbone interact. energy: -0.009 local terms energy: -493.173748 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -114.340 flat angles C4'-P-C4' energy: -125.560 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: 23.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1227.088876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.964403 (E_RNA) where: Base-Base interactions energy: -778.827 where: short stacking energy: -342.274 Base-Backbone interact. energy: 0.778 local terms energy: -463.916120 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -108.832 flat angles C4'-P-C4' energy: -105.939 flat angles P-C4'-P energy: -67.478 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 14.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1091.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.861278 (E_RNA) where: Base-Base interactions energy: -702.051 where: short stacking energy: -306.012 Base-Backbone interact. energy: -1.895 local terms energy: -415.915805 where: bonds (distance) C4'-P energy: -102.942 bonds (distance) P-C4' energy: -116.523 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 28.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2067.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.497384 (E_RNA) where: Base-Base interactions energy: -1389.590 where: short stacking energy: -620.426 Base-Backbone interact. energy: -1.676 local terms energy: -696.231351 where: bonds (distance) C4'-P energy: -137.616 bonds (distance) P-C4' energy: -142.458 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -169.041 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2016.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.692147 (E_RNA) where: Base-Base interactions energy: -1343.261 where: short stacking energy: -586.688 Base-Backbone interact. energy: -0.983 local terms energy: -686.449072 where: bonds (distance) C4'-P energy: -146.397 bonds (distance) P-C4' energy: -133.569 flat angles C4'-P-C4' energy: -152.262 flat angles P-C4'-P energy: -83.218 tors. eta vs tors. theta energy: -171.005 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1960.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.580190 (E_RNA) where: Base-Base interactions energy: -1301.042 where: short stacking energy: -539.792 Base-Backbone interact. energy: -4.584 local terms energy: -667.953914 where: bonds (distance) C4'-P energy: -147.587 bonds (distance) P-C4' energy: -145.098 flat angles C4'-P-C4' energy: -144.243 flat angles P-C4'-P energy: -82.815 tors. eta vs tors. theta energy: -148.211 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1764.560078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.560078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.036675 (E_RNA) where: Base-Base interactions energy: -1170.006 where: short stacking energy: -516.956 Base-Backbone interact. energy: -0.389 local terms energy: -618.641138 where: bonds (distance) C4'-P energy: -135.165 bonds (distance) P-C4' energy: -124.753 flat angles C4'-P-C4' energy: -125.472 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -148.094 Dist. restrs. and SS energy: 24.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1669.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.603430 (E_RNA) where: Base-Base interactions energy: -1111.873 where: short stacking energy: -477.085 Base-Backbone interact. energy: 1.592 local terms energy: -578.322142 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -133.513 flat angles C4'-P-C4' energy: -116.982 flat angles P-C4'-P energy: -74.712 tors. eta vs tors. theta energy: -129.422 Dist. restrs. and SS energy: 18.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1692.279757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.279757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.562842 (E_RNA) where: Base-Base interactions energy: -1097.135 where: short stacking energy: -485.926 Base-Backbone interact. energy: -4.354 local terms energy: -605.073276 where: bonds (distance) C4'-P energy: -125.309 bonds (distance) P-C4' energy: -134.112 flat angles C4'-P-C4' energy: -124.354 flat angles P-C4'-P energy: -91.519 tors. eta vs tors. theta energy: -129.778 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1533.872273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.872273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.134779 (E_RNA) where: Base-Base interactions energy: -990.429 where: short stacking energy: -455.419 Base-Backbone interact. energy: -1.747 local terms energy: -548.959168 where: bonds (distance) C4'-P energy: -121.107 bonds (distance) P-C4' energy: -112.933 flat angles C4'-P-C4' energy: -112.248 flat angles P-C4'-P energy: -80.742 tors. eta vs tors. theta energy: -121.930 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1311.282566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.282566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.183602 (E_RNA) where: Base-Base interactions energy: -861.329 where: short stacking energy: -373.381 Base-Backbone interact. energy: 2.770 local terms energy: -466.625193 where: bonds (distance) C4'-P energy: -97.844 bonds (distance) P-C4' energy: -115.238 flat angles C4'-P-C4' energy: -121.205 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1173.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.310177 (E_RNA) where: Base-Base interactions energy: -732.596 where: short stacking energy: -331.595 Base-Backbone interact. energy: -0.761 local terms energy: -458.952993 where: bonds (distance) C4'-P energy: -109.436 bonds (distance) P-C4' energy: -100.801 flat angles C4'-P-C4' energy: -121.911 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: 18.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1139.006630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.006630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.430275 (E_RNA) where: Base-Base interactions energy: -731.245 where: short stacking energy: -325.725 Base-Backbone interact. energy: -2.041 local terms energy: -431.144026 where: bonds (distance) C4'-P energy: -111.002 bonds (distance) P-C4' energy: -109.424 flat angles C4'-P-C4' energy: -93.800 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 25.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2069.428219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.722928 (E_RNA) where: Base-Base interactions energy: -1390.329 where: short stacking energy: -623.444 Base-Backbone interact. energy: -4.226 local terms energy: -699.167908 where: bonds (distance) C4'-P energy: -149.241 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -149.930 flat angles P-C4'-P energy: -88.913 tors. eta vs tors. theta energy: -169.236 Dist. restrs. and SS energy: 24.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2053.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.875321 (E_RNA) where: Base-Base interactions energy: -1357.010 where: short stacking energy: -627.561 Base-Backbone interact. energy: -4.542 local terms energy: -707.323156 where: bonds (distance) C4'-P energy: -141.133 bonds (distance) P-C4' energy: -136.158 flat angles C4'-P-C4' energy: -150.841 flat angles P-C4'-P energy: -93.664 tors. eta vs tors. theta energy: -185.527 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1962.832846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.832846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.071930 (E_RNA) where: Base-Base interactions energy: -1301.687 where: short stacking energy: -558.404 Base-Backbone interact. energy: -3.844 local terms energy: -668.541570 where: bonds (distance) C4'-P energy: -133.385 bonds (distance) P-C4' energy: -131.873 flat angles C4'-P-C4' energy: -161.067 flat angles P-C4'-P energy: -82.820 tors. eta vs tors. theta energy: -159.396 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1781.099449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.099449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.544209 (E_RNA) where: Base-Base interactions energy: -1191.807 where: short stacking energy: -514.264 Base-Backbone interact. energy: 0.540 local terms energy: -612.277964 where: bonds (distance) C4'-P energy: -133.569 bonds (distance) P-C4' energy: -130.007 flat angles C4'-P-C4' energy: -134.574 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -142.487 Dist. restrs. and SS energy: 22.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1664.744617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.744617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.886982 (E_RNA) where: Base-Base interactions energy: -1079.714 where: short stacking energy: -469.354 Base-Backbone interact. energy: 1.310 local terms energy: -604.482141 where: bonds (distance) C4'-P energy: -128.290 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -137.118 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -130.206 Dist. restrs. and SS energy: 18.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1659.428515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.428515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.944918 (E_RNA) where: Base-Base interactions energy: -1095.750 where: short stacking energy: -496.084 Base-Backbone interact. energy: 0.832 local terms energy: -575.026880 where: bonds (distance) C4'-P energy: -111.853 bonds (distance) P-C4' energy: -125.445 flat angles C4'-P-C4' energy: -121.779 flat angles P-C4'-P energy: -76.762 tors. eta vs tors. theta energy: -139.188 Dist. restrs. and SS energy: 10.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1484.594474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.594474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.104605 (E_RNA) where: Base-Base interactions energy: -953.113 where: short stacking energy: -431.135 Base-Backbone interact. energy: -4.122 local terms energy: -533.869651 where: bonds (distance) C4'-P energy: -117.867 bonds (distance) P-C4' energy: -116.031 flat angles C4'-P-C4' energy: -116.507 flat angles P-C4'-P energy: -76.918 tors. eta vs tors. theta energy: -106.546 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1323.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.866841 (E_RNA) where: Base-Base interactions energy: -840.796 where: short stacking energy: -386.270 Base-Backbone interact. energy: -2.786 local terms energy: -498.285537 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -111.985 flat angles C4'-P-C4' energy: -105.291 flat angles P-C4'-P energy: -76.808 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: 18.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1250.333903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.333903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.452671 (E_RNA) where: Base-Base interactions energy: -818.163 where: short stacking energy: -371.220 Base-Backbone interact. energy: 5.182 local terms energy: -451.472123 where: bonds (distance) C4'-P energy: -110.111 bonds (distance) P-C4' energy: -107.882 flat angles C4'-P-C4' energy: -107.718 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -83.808 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1131.251859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.251859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.671286 (E_RNA) where: Base-Base interactions energy: -705.059 where: short stacking energy: -299.038 Base-Backbone interact. energy: 0.778 local terms energy: -436.389698 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -99.505 flat angles C4'-P-C4' energy: -114.640 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2065.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.031146 (E_RNA) where: Base-Base interactions energy: -1385.434 where: short stacking energy: -610.834 Base-Backbone interact. energy: -4.387 local terms energy: -701.210858 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -122.627 flat angles C4'-P-C4' energy: -162.588 flat angles P-C4'-P energy: -109.722 tors. eta vs tors. theta energy: -169.266 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2039.950877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.950877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.072108 (E_RNA) where: Base-Base interactions energy: -1354.510 where: short stacking energy: -592.437 Base-Backbone interact. energy: 2.141 local terms energy: -694.702701 where: bonds (distance) C4'-P energy: -119.795 bonds (distance) P-C4' energy: -142.405 flat angles C4'-P-C4' energy: -144.496 flat angles P-C4'-P energy: -98.232 tors. eta vs tors. theta energy: -189.775 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2001.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.629701 (E_RNA) where: Base-Base interactions energy: -1348.214 where: short stacking energy: -571.053 Base-Backbone interact. energy: -2.413 local terms energy: -661.002259 where: bonds (distance) C4'-P energy: -125.269 bonds (distance) P-C4' energy: -129.312 flat angles C4'-P-C4' energy: -131.815 flat angles P-C4'-P energy: -99.188 tors. eta vs tors. theta energy: -175.419 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1747.144163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.736706 (E_RNA) where: Base-Base interactions energy: -1123.568 where: short stacking energy: -491.117 Base-Backbone interact. energy: -0.349 local terms energy: -643.819937 where: bonds (distance) C4'-P energy: -121.702 bonds (distance) P-C4' energy: -138.387 flat angles C4'-P-C4' energy: -136.285 flat angles P-C4'-P energy: -99.601 tors. eta vs tors. theta energy: -147.845 Dist. restrs. and SS energy: 20.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1652.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.905168 (E_RNA) where: Base-Base interactions energy: -1083.062 where: short stacking energy: -479.799 Base-Backbone interact. energy: -1.398 local terms energy: -584.444745 where: bonds (distance) C4'-P energy: -133.955 bonds (distance) P-C4' energy: -125.804 flat angles C4'-P-C4' energy: -122.637 flat angles P-C4'-P energy: -68.739 tors. eta vs tors. theta energy: -133.309 Dist. restrs. and SS energy: 16.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1664.470132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.470132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.217485 (E_RNA) where: Base-Base interactions energy: -1101.319 where: short stacking energy: -490.213 Base-Backbone interact. energy: -1.684 local terms energy: -574.213900 where: bonds (distance) C4'-P energy: -115.007 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -76.968 tors. eta vs tors. theta energy: -138.025 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1490.967979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.761682 (E_RNA) where: Base-Base interactions energy: -931.721 where: short stacking energy: -424.240 Base-Backbone interact. energy: -5.042 local terms energy: -558.998801 where: bonds (distance) C4'-P energy: -129.210 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -111.442 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -115.304 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1320.342168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.342168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.312973 (E_RNA) where: Base-Base interactions energy: -847.827 where: short stacking energy: -353.981 Base-Backbone interact. energy: 0.263 local terms energy: -487.749050 where: bonds (distance) C4'-P energy: -102.318 bonds (distance) P-C4' energy: -113.842 flat angles C4'-P-C4' energy: -111.278 flat angles P-C4'-P energy: -89.861 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 14.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1157.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.740272 (E_RNA) where: Base-Base interactions energy: -723.768 where: short stacking energy: -338.849 Base-Backbone interact. energy: -0.045 local terms energy: -457.927141 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -113.712 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 23.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1166.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.833557 (E_RNA) where: Base-Base interactions energy: -761.001 where: short stacking energy: -317.929 Base-Backbone interact. energy: 4.637 local terms energy: -422.469820 where: bonds (distance) C4'-P energy: -102.413 bonds (distance) P-C4' energy: -124.023 flat angles C4'-P-C4' energy: -103.676 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2111.869941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.869941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.328079 (E_RNA) where: Base-Base interactions energy: -1399.029 where: short stacking energy: -628.229 Base-Backbone interact. energy: -4.261 local terms energy: -729.038690 where: bonds (distance) C4'-P energy: -142.173 bonds (distance) P-C4' energy: -150.205 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -103.661 tors. eta vs tors. theta energy: -181.682 Dist. restrs. and SS energy: 20.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2071.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.653726 (E_RNA) where: Base-Base interactions energy: -1381.336 where: short stacking energy: -655.153 Base-Backbone interact. energy: -4.203 local terms energy: -695.114261 where: bonds (distance) C4'-P energy: -119.103 bonds (distance) P-C4' energy: -146.539 flat angles C4'-P-C4' energy: -150.497 flat angles P-C4'-P energy: -84.884 tors. eta vs tors. theta energy: -194.091 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2008.481038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.481038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.989124 (E_RNA) where: Base-Base interactions energy: -1357.922 where: short stacking energy: -588.600 Base-Backbone interact. energy: 0.645 local terms energy: -660.712407 where: bonds (distance) C4'-P energy: -129.035 bonds (distance) P-C4' energy: -120.181 flat angles C4'-P-C4' energy: -151.196 flat angles P-C4'-P energy: -84.916 tors. eta vs tors. theta energy: -175.384 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1803.474902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.474902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.644236 (E_RNA) where: Base-Base interactions energy: -1190.321 where: short stacking energy: -521.368 Base-Backbone interact. energy: -3.008 local terms energy: -626.314920 where: bonds (distance) C4'-P energy: -139.983 bonds (distance) P-C4' energy: -136.998 flat angles C4'-P-C4' energy: -132.795 flat angles P-C4'-P energy: -73.474 tors. eta vs tors. theta energy: -143.065 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1743.793029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.793029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.866880 (E_RNA) where: Base-Base interactions energy: -1153.911 where: short stacking energy: -509.955 Base-Backbone interact. energy: -0.390 local terms energy: -593.565690 where: bonds (distance) C4'-P energy: -125.183 bonds (distance) P-C4' energy: -109.076 flat angles C4'-P-C4' energy: -132.802 flat angles P-C4'-P energy: -86.601 tors. eta vs tors. theta energy: -139.904 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1612.463756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.463756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.146700 (E_RNA) where: Base-Base interactions energy: -1051.336 where: short stacking energy: -473.245 Base-Backbone interact. energy: 0.291 local terms energy: -575.101265 where: bonds (distance) C4'-P energy: -128.999 bonds (distance) P-C4' energy: -122.767 flat angles C4'-P-C4' energy: -116.797 flat angles P-C4'-P energy: -75.194 tors. eta vs tors. theta energy: -131.344 Dist. restrs. and SS energy: 13.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1356.417634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.417634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.393819 (E_RNA) where: Base-Base interactions energy: -832.895 where: short stacking energy: -374.972 Base-Backbone interact. energy: -2.075 local terms energy: -535.423233 where: bonds (distance) C4'-P energy: -128.325 bonds (distance) P-C4' energy: -111.058 flat angles C4'-P-C4' energy: -134.674 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1411.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.421395 (E_RNA) where: Base-Base interactions energy: -904.152 where: short stacking energy: -409.594 Base-Backbone interact. energy: -2.973 local terms energy: -512.296427 where: bonds (distance) C4'-P energy: -103.588 bonds (distance) P-C4' energy: -113.941 flat angles C4'-P-C4' energy: -122.953 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -100.254 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1259.461462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.461462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.569498 (E_RNA) where: Base-Base interactions energy: -824.748 where: short stacking energy: -327.028 Base-Backbone interact. energy: -3.953 local terms energy: -440.869059 where: bonds (distance) C4'-P energy: -106.889 bonds (distance) P-C4' energy: -127.086 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1107.200655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.200655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.885188 (E_RNA) where: Base-Base interactions energy: -730.500 where: short stacking energy: -291.630 Base-Backbone interact. energy: 3.552 local terms energy: -393.937435 where: bonds (distance) C4'-P energy: -105.372 bonds (distance) P-C4' energy: -96.530 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2132.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.656039 (E_RNA) where: Base-Base interactions energy: -1420.112 where: short stacking energy: -672.737 Base-Backbone interact. energy: -3.700 local terms energy: -724.843680 where: bonds (distance) C4'-P energy: -140.886 bonds (distance) P-C4' energy: -148.731 flat angles C4'-P-C4' energy: -152.271 flat angles P-C4'-P energy: -96.412 tors. eta vs tors. theta energy: -186.544 Dist. restrs. and SS energy: 16.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2056.247175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.247175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.925898 (E_RNA) where: Base-Base interactions energy: -1344.786 where: short stacking energy: -646.445 Base-Backbone interact. energy: -3.497 local terms energy: -717.643023 where: bonds (distance) C4'-P energy: -138.208 bonds (distance) P-C4' energy: -146.627 flat angles C4'-P-C4' energy: -155.915 flat angles P-C4'-P energy: -88.687 tors. eta vs tors. theta energy: -188.205 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2006.728418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.728418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.117875 (E_RNA) where: Base-Base interactions energy: -1337.427 where: short stacking energy: -589.364 Base-Backbone interact. energy: -0.331 local terms energy: -680.359556 where: bonds (distance) C4'-P energy: -111.730 bonds (distance) P-C4' energy: -118.964 flat angles C4'-P-C4' energy: -155.680 flat angles P-C4'-P energy: -112.740 tors. eta vs tors. theta energy: -181.246 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1800.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.196906 (E_RNA) where: Base-Base interactions energy: -1215.179 where: short stacking energy: -555.691 Base-Backbone interact. energy: 4.057 local terms energy: -592.074779 where: bonds (distance) C4'-P energy: -128.879 bonds (distance) P-C4' energy: -114.948 flat angles C4'-P-C4' energy: -129.364 flat angles P-C4'-P energy: -71.661 tors. eta vs tors. theta energy: -147.224 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1702.613691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.613691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.923860 (E_RNA) where: Base-Base interactions energy: -1141.481 where: short stacking energy: -497.385 Base-Backbone interact. energy: 0.850 local terms energy: -580.292615 where: bonds (distance) C4'-P energy: -105.159 bonds (distance) P-C4' energy: -132.065 flat angles C4'-P-C4' energy: -126.301 flat angles P-C4'-P energy: -81.964 tors. eta vs tors. theta energy: -134.804 Dist. restrs. and SS energy: 18.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1629.056330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.056330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.254683 (E_RNA) where: Base-Base interactions energy: -1072.100 where: short stacking energy: -472.647 Base-Backbone interact. energy: 4.983 local terms energy: -574.137261 where: bonds (distance) C4'-P energy: -128.632 bonds (distance) P-C4' energy: -136.999 flat angles C4'-P-C4' energy: -116.840 flat angles P-C4'-P energy: -77.934 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1419.929687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.929687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.642410 (E_RNA) where: Base-Base interactions energy: -889.199 where: short stacking energy: -411.344 Base-Backbone interact. energy: 1.315 local terms energy: -541.757786 where: bonds (distance) C4'-P energy: -122.938 bonds (distance) P-C4' energy: -132.249 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -86.636 tors. eta vs tors. theta energy: -101.461 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1495.518566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.518566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.281923 (E_RNA) where: Base-Base interactions energy: -998.160 where: short stacking energy: -458.221 Base-Backbone interact. energy: -2.503 local terms energy: -498.619276 where: bonds (distance) C4'-P energy: -101.027 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -117.460 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1262.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.600100 (E_RNA) where: Base-Base interactions energy: -800.478 where: short stacking energy: -356.401 Base-Backbone interact. energy: 2.735 local terms energy: -488.857501 where: bonds (distance) C4'-P energy: -111.303 bonds (distance) P-C4' energy: -128.400 flat angles C4'-P-C4' energy: -105.125 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: 23.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1099.081484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.081484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.106930 (E_RNA) where: Base-Base interactions energy: -706.296 where: short stacking energy: -289.193 Base-Backbone interact. energy: 0.771 local terms energy: -426.581552 where: bonds (distance) C4'-P energy: -130.834 bonds (distance) P-C4' energy: -104.904 flat angles C4'-P-C4' energy: -98.650 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 33.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2138.925973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.925973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.801646 (E_RNA) where: Base-Base interactions energy: -1403.026 where: short stacking energy: -642.850 Base-Backbone interact. energy: -0.574 local terms energy: -756.201893 where: bonds (distance) C4'-P energy: -157.433 bonds (distance) P-C4' energy: -145.098 flat angles C4'-P-C4' energy: -158.554 flat angles P-C4'-P energy: -97.296 tors. eta vs tors. theta energy: -197.821 Dist. restrs. and SS energy: 20.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2052.543399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.543399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.958857 (E_RNA) where: Base-Base interactions energy: -1352.248 where: short stacking energy: -632.051 Base-Backbone interact. energy: -1.753 local terms energy: -706.957839 where: bonds (distance) C4'-P energy: -136.072 bonds (distance) P-C4' energy: -146.000 flat angles C4'-P-C4' energy: -147.016 flat angles P-C4'-P energy: -91.654 tors. eta vs tors. theta energy: -186.215 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2015.053835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.053835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.339677 (E_RNA) where: Base-Base interactions energy: -1371.120 where: short stacking energy: -575.158 Base-Backbone interact. energy: -1.630 local terms energy: -654.589741 where: bonds (distance) C4'-P energy: -144.149 bonds (distance) P-C4' energy: -112.278 flat angles C4'-P-C4' energy: -139.557 flat angles P-C4'-P energy: -94.753 tors. eta vs tors. theta energy: -163.854 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1804.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.910896 (E_RNA) where: Base-Base interactions energy: -1178.879 where: short stacking energy: -525.325 Base-Backbone interact. energy: -4.446 local terms energy: -624.585117 where: bonds (distance) C4'-P energy: -130.113 bonds (distance) P-C4' energy: -123.068 flat angles C4'-P-C4' energy: -142.931 flat angles P-C4'-P energy: -87.217 tors. eta vs tors. theta energy: -141.256 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1709.030363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.030363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.237626 (E_RNA) where: Base-Base interactions energy: -1122.877 where: short stacking energy: -470.369 Base-Backbone interact. energy: -1.995 local terms energy: -598.365472 where: bonds (distance) C4'-P energy: -123.759 bonds (distance) P-C4' energy: -139.125 flat angles C4'-P-C4' energy: -148.985 flat angles P-C4'-P energy: -70.469 tors. eta vs tors. theta energy: -116.028 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1603.175139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.175139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.247137 (E_RNA) where: Base-Base interactions energy: -1072.766 where: short stacking energy: -471.148 Base-Backbone interact. energy: -3.052 local terms energy: -537.429308 where: bonds (distance) C4'-P energy: -110.291 bonds (distance) P-C4' energy: -117.516 flat angles C4'-P-C4' energy: -119.014 flat angles P-C4'-P energy: -81.150 tors. eta vs tors. theta energy: -109.459 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1540.061970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.061970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.725472 (E_RNA) where: Base-Base interactions energy: -994.971 where: short stacking energy: -468.344 Base-Backbone interact. energy: -0.697 local terms energy: -549.057968 where: bonds (distance) C4'-P energy: -91.640 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -129.052 flat angles P-C4'-P energy: -83.834 tors. eta vs tors. theta energy: -122.945 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1353.510090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.510090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.781235 (E_RNA) where: Base-Base interactions energy: -838.251 where: short stacking energy: -363.587 Base-Backbone interact. energy: -0.581 local terms energy: -524.949501 where: bonds (distance) C4'-P energy: -102.075 bonds (distance) P-C4' energy: -119.036 flat angles C4'-P-C4' energy: -127.042 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -82.719 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1322.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.750935 (E_RNA) where: Base-Base interactions energy: -856.593 where: short stacking energy: -381.205 Base-Backbone interact. energy: -3.816 local terms energy: -468.341598 where: bonds (distance) C4'-P energy: -107.197 bonds (distance) P-C4' energy: -122.405 flat angles C4'-P-C4' energy: -116.642 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1157.131494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.208679 (E_RNA) where: Base-Base interactions energy: -751.244 where: short stacking energy: -327.918 Base-Backbone interact. energy: 0.482 local terms energy: -429.446434 where: bonds (distance) C4'-P energy: -101.594 bonds (distance) P-C4' energy: -113.309 flat angles C4'-P-C4' energy: -100.127 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 23.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2127.725741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.725741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.353173 (E_RNA) where: Base-Base interactions energy: -1394.959 where: short stacking energy: -632.780 Base-Backbone interact. energy: -0.009 local terms energy: -749.384860 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -151.304 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -108.714 tors. eta vs tors. theta energy: -200.663 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2026.013452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.013452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.357787 (E_RNA) where: Base-Base interactions energy: -1321.154 where: short stacking energy: -572.333 Base-Backbone interact. energy: -2.552 local terms energy: -714.651436 where: bonds (distance) C4'-P energy: -151.846 bonds (distance) P-C4' energy: -137.476 flat angles C4'-P-C4' energy: -141.977 flat angles P-C4'-P energy: -109.155 tors. eta vs tors. theta energy: -174.197 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2021.638610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.638610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.066819 (E_RNA) where: Base-Base interactions energy: -1359.796 where: short stacking energy: -599.146 Base-Backbone interact. energy: -0.079 local terms energy: -677.192467 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -135.664 flat angles C4'-P-C4' energy: -131.988 flat angles P-C4'-P energy: -95.090 tors. eta vs tors. theta energy: -181.002 Dist. restrs. and SS energy: 15.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1824.769031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.769031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.829190 (E_RNA) where: Base-Base interactions energy: -1212.128 where: short stacking energy: -512.415 Base-Backbone interact. energy: -0.513 local terms energy: -616.188309 where: bonds (distance) C4'-P energy: -126.202 bonds (distance) P-C4' energy: -137.622 flat angles C4'-P-C4' energy: -131.027 flat angles P-C4'-P energy: -76.200 tors. eta vs tors. theta energy: -145.137 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1727.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.556522 (E_RNA) where: Base-Base interactions energy: -1164.657 where: short stacking energy: -465.244 Base-Backbone interact. energy: -4.161 local terms energy: -572.738189 where: bonds (distance) C4'-P energy: -116.003 bonds (distance) P-C4' energy: -130.342 flat angles C4'-P-C4' energy: -133.386 flat angles P-C4'-P energy: -68.811 tors. eta vs tors. theta energy: -124.197 Dist. restrs. and SS energy: 13.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1593.011532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.011532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.021320 (E_RNA) where: Base-Base interactions energy: -1024.686 where: short stacking energy: -459.802 Base-Backbone interact. energy: 0.019 local terms energy: -579.354722 where: bonds (distance) C4'-P energy: -120.139 bonds (distance) P-C4' energy: -132.218 flat angles C4'-P-C4' energy: -119.154 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -126.186 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1503.371504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.371504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.764934 (E_RNA) where: Base-Base interactions energy: -942.305 where: short stacking energy: -438.600 Base-Backbone interact. energy: -0.321 local terms energy: -571.138664 where: bonds (distance) C4'-P energy: -125.881 bonds (distance) P-C4' energy: -129.944 flat angles C4'-P-C4' energy: -120.271 flat angles P-C4'-P energy: -87.174 tors. eta vs tors. theta energy: -107.868 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1395.287181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.287181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.974129 (E_RNA) where: Base-Base interactions energy: -868.653 where: short stacking energy: -386.275 Base-Backbone interact. energy: -0.016 local terms energy: -533.304572 where: bonds (distance) C4'-P energy: -112.993 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -128.100 flat angles P-C4'-P energy: -69.023 tors. eta vs tors. theta energy: -89.856 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1319.526585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.526585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.678355 (E_RNA) where: Base-Base interactions energy: -860.732 where: short stacking energy: -403.833 Base-Backbone interact. energy: 4.069 local terms energy: -480.014776 where: bonds (distance) C4'-P energy: -107.295 bonds (distance) P-C4' energy: -123.397 flat angles C4'-P-C4' energy: -99.739 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -97.020 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1175.989113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.989113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.735893 (E_RNA) where: Base-Base interactions energy: -776.728 where: short stacking energy: -337.367 Base-Backbone interact. energy: -0.295 local terms energy: -424.712639 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -110.250 flat angles C4'-P-C4' energy: -105.736 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 25.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2120.131606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.131606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.498735 (E_RNA) where: Base-Base interactions energy: -1389.705 where: short stacking energy: -623.854 Base-Backbone interact. energy: -1.911 local terms energy: -745.883606 where: bonds (distance) C4'-P energy: -136.660 bonds (distance) P-C4' energy: -141.926 flat angles C4'-P-C4' energy: -157.805 flat angles P-C4'-P energy: -109.808 tors. eta vs tors. theta energy: -199.686 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2015.552679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.552679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.041622 (E_RNA) where: Base-Base interactions energy: -1327.147 where: short stacking energy: -592.373 Base-Backbone interact. energy: 5.526 local terms energy: -707.420452 where: bonds (distance) C4'-P energy: -132.632 bonds (distance) P-C4' energy: -133.005 flat angles C4'-P-C4' energy: -156.032 flat angles P-C4'-P energy: -107.557 tors. eta vs tors. theta energy: -178.194 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2044.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.797716 (E_RNA) where: Base-Base interactions energy: -1338.418 where: short stacking energy: -606.158 Base-Backbone interact. energy: -3.343 local terms energy: -714.036648 where: bonds (distance) C4'-P energy: -127.514 bonds (distance) P-C4' energy: -141.688 flat angles C4'-P-C4' energy: -159.344 flat angles P-C4'-P energy: -102.416 tors. eta vs tors. theta energy: -183.076 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1838.559339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.559339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.402969 (E_RNA) where: Base-Base interactions energy: -1212.827 where: short stacking energy: -546.565 Base-Backbone interact. energy: -3.271 local terms energy: -628.305788 where: bonds (distance) C4'-P energy: -129.196 bonds (distance) P-C4' energy: -115.779 flat angles C4'-P-C4' energy: -145.173 flat angles P-C4'-P energy: -87.333 tors. eta vs tors. theta energy: -150.825 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1771.406007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.406007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.648267 (E_RNA) where: Base-Base interactions energy: -1147.292 where: short stacking energy: -517.941 Base-Backbone interact. energy: 1.236 local terms energy: -638.591496 where: bonds (distance) C4'-P energy: -125.755 bonds (distance) P-C4' energy: -133.208 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -88.299 tors. eta vs tors. theta energy: -154.611 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1590.018981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.018981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.040156 (E_RNA) where: Base-Base interactions energy: -1023.932 where: short stacking energy: -492.795 Base-Backbone interact. energy: -3.713 local terms energy: -586.394837 where: bonds (distance) C4'-P energy: -102.467 bonds (distance) P-C4' energy: -145.713 flat angles C4'-P-C4' energy: -136.862 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -140.617 Dist. restrs. and SS energy: 24.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1522.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.884911 (E_RNA) where: Base-Base interactions energy: -992.309 where: short stacking energy: -458.843 Base-Backbone interact. energy: 0.563 local terms energy: -539.138947 where: bonds (distance) C4'-P energy: -114.893 bonds (distance) P-C4' energy: -111.435 flat angles C4'-P-C4' energy: -113.907 flat angles P-C4'-P energy: -89.419 tors. eta vs tors. theta energy: -109.485 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1411.041745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.041745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.385143 (E_RNA) where: Base-Base interactions energy: -899.410 where: short stacking energy: -390.343 Base-Backbone interact. energy: -0.821 local terms energy: -520.154228 where: bonds (distance) C4'-P energy: -115.715 bonds (distance) P-C4' energy: -106.041 flat angles C4'-P-C4' energy: -121.971 flat angles P-C4'-P energy: -81.424 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1291.599764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.599764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.797102 (E_RNA) where: Base-Base interactions energy: -816.800 where: short stacking energy: -371.647 Base-Backbone interact. energy: 0.615 local terms energy: -487.612514 where: bonds (distance) C4'-P energy: -100.007 bonds (distance) P-C4' energy: -113.838 flat angles C4'-P-C4' energy: -118.403 flat angles P-C4'-P energy: -71.113 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1144.648472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.648472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.310710 (E_RNA) where: Base-Base interactions energy: -707.518 where: short stacking energy: -314.004 Base-Backbone interact. energy: 4.051 local terms energy: -463.843342 where: bonds (distance) C4'-P energy: -108.760 bonds (distance) P-C4' energy: -103.559 flat angles C4'-P-C4' energy: -109.839 flat angles P-C4'-P energy: -72.842 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: 22.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2115.151602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.151602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.961643 (E_RNA) where: Base-Base interactions energy: -1400.032 where: short stacking energy: -623.606 Base-Backbone interact. energy: -4.463 local terms energy: -723.465729 where: bonds (distance) C4'-P energy: -146.577 bonds (distance) P-C4' energy: -132.345 flat angles C4'-P-C4' energy: -156.813 flat angles P-C4'-P energy: -110.095 tors. eta vs tors. theta energy: -177.635 Dist. restrs. and SS energy: 12.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2130.390737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.390737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.497318 (E_RNA) where: Base-Base interactions energy: -1419.783 where: short stacking energy: -640.921 Base-Backbone interact. energy: -2.493 local terms energy: -718.221440 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -148.056 flat angles C4'-P-C4' energy: -146.714 flat angles P-C4'-P energy: -80.567 tors. eta vs tors. theta energy: -210.574 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1963.872042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.872042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.522962 (E_RNA) where: Base-Base interactions energy: -1302.819 where: short stacking energy: -577.584 Base-Backbone interact. energy: -6.039 local terms energy: -664.664859 where: bonds (distance) C4'-P energy: -132.819 bonds (distance) P-C4' energy: -125.299 flat angles C4'-P-C4' energy: -153.595 flat angles P-C4'-P energy: -91.573 tors. eta vs tors. theta energy: -161.379 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1821.858612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.858612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.414820 (E_RNA) where: Base-Base interactions energy: -1232.294 where: short stacking energy: -532.176 Base-Backbone interact. energy: 4.718 local terms energy: -605.838730 where: bonds (distance) C4'-P energy: -117.146 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -141.758 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -149.157 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1765.585252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.585252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.711331 (E_RNA) where: Base-Base interactions energy: -1149.876 where: short stacking energy: -504.656 Base-Backbone interact. energy: -2.908 local terms energy: -621.927141 where: bonds (distance) C4'-P energy: -115.893 bonds (distance) P-C4' energy: -138.608 flat angles C4'-P-C4' energy: -136.693 flat angles P-C4'-P energy: -89.046 tors. eta vs tors. theta energy: -141.688 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1613.634982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.634982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.344503 (E_RNA) where: Base-Base interactions energy: -1062.325 where: short stacking energy: -507.622 Base-Backbone interact. energy: -3.371 local terms energy: -561.648376 where: bonds (distance) C4'-P energy: -116.462 bonds (distance) P-C4' energy: -95.253 flat angles C4'-P-C4' energy: -128.941 flat angles P-C4'-P energy: -89.860 tors. eta vs tors. theta energy: -131.133 Dist. restrs. and SS energy: 13.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1541.037595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.037595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.441102 (E_RNA) where: Base-Base interactions energy: -997.250 where: short stacking energy: -476.970 Base-Backbone interact. energy: -0.414 local terms energy: -549.776542 where: bonds (distance) C4'-P energy: -112.187 bonds (distance) P-C4' energy: -121.798 flat angles C4'-P-C4' energy: -112.436 flat angles P-C4'-P energy: -77.110 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1440.907396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.907396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.078217 (E_RNA) where: Base-Base interactions energy: -943.629 where: short stacking energy: -424.396 Base-Backbone interact. energy: -3.295 local terms energy: -509.153603 where: bonds (distance) C4'-P energy: -115.138 bonds (distance) P-C4' energy: -117.841 flat angles C4'-P-C4' energy: -110.453 flat angles P-C4'-P energy: -67.887 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: 15.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1320.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.018880 (E_RNA) where: Base-Base interactions energy: -829.606 where: short stacking energy: -379.917 Base-Backbone interact. energy: -1.828 local terms energy: -511.585811 where: bonds (distance) C4'-P energy: -113.270 bonds (distance) P-C4' energy: -104.927 flat angles C4'-P-C4' energy: -105.351 flat angles P-C4'-P energy: -94.701 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 22.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1169.305484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.305484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.014301 (E_RNA) where: Base-Base interactions energy: -735.999 where: short stacking energy: -317.768 Base-Backbone interact. energy: -0.932 local terms energy: -451.082848 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -113.980 flat angles C4'-P-C4' energy: -123.166 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 18.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2128.888550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.888550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.397899 (E_RNA) where: Base-Base interactions energy: -1410.903 where: short stacking energy: -631.754 Base-Backbone interact. energy: -2.703 local terms energy: -734.791584 where: bonds (distance) C4'-P energy: -141.051 bonds (distance) P-C4' energy: -160.651 flat angles C4'-P-C4' energy: -154.896 flat angles P-C4'-P energy: -92.735 tors. eta vs tors. theta energy: -185.459 Dist. restrs. and SS energy: 19.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2060.068962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.068962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.883490 (E_RNA) where: Base-Base interactions energy: -1357.235 where: short stacking energy: -600.863 Base-Backbone interact. energy: -2.288 local terms energy: -711.360401 where: bonds (distance) C4'-P energy: -140.896 bonds (distance) P-C4' energy: -129.255 flat angles C4'-P-C4' energy: -159.382 flat angles P-C4'-P energy: -109.349 tors. eta vs tors. theta energy: -172.478 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1958.981402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.981402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.739332 (E_RNA) where: Base-Base interactions energy: -1283.167 where: short stacking energy: -544.032 Base-Backbone interact. energy: -3.102 local terms energy: -687.470985 where: bonds (distance) C4'-P energy: -133.536 bonds (distance) P-C4' energy: -141.695 flat angles C4'-P-C4' energy: -160.899 flat angles P-C4'-P energy: -87.484 tors. eta vs tors. theta energy: -163.857 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1911.076195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.076195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.789646 (E_RNA) where: Base-Base interactions energy: -1251.603 where: short stacking energy: -555.707 Base-Backbone interact. energy: -5.433 local terms energy: -671.753005 where: bonds (distance) C4'-P energy: -145.492 bonds (distance) P-C4' energy: -123.471 flat angles C4'-P-C4' energy: -137.830 flat angles P-C4'-P energy: -90.330 tors. eta vs tors. theta energy: -174.630 Dist. restrs. and SS energy: 17.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1793.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.916838 (E_RNA) where: Base-Base interactions energy: -1164.060 where: short stacking energy: -507.680 Base-Backbone interact. energy: 1.739 local terms energy: -635.594941 where: bonds (distance) C4'-P energy: -126.346 bonds (distance) P-C4' energy: -123.668 flat angles C4'-P-C4' energy: -141.543 flat angles P-C4'-P energy: -89.073 tors. eta vs tors. theta energy: -154.964 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1610.558203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.558203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.483960 (E_RNA) where: Base-Base interactions energy: -1055.701 where: short stacking energy: -435.028 Base-Backbone interact. energy: -3.950 local terms energy: -567.832241 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -130.972 flat angles C4'-P-C4' energy: -127.180 flat angles P-C4'-P energy: -83.814 tors. eta vs tors. theta energy: -105.023 Dist. restrs. and SS energy: 16.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1500.018284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.018284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.035088 (E_RNA) where: Base-Base interactions energy: -988.277 where: short stacking energy: -478.541 Base-Backbone interact. energy: 1.595 local terms energy: -526.352908 where: bonds (distance) C4'-P energy: -100.292 bonds (distance) P-C4' energy: -124.467 flat angles C4'-P-C4' energy: -114.081 flat angles P-C4'-P energy: -77.684 tors. eta vs tors. theta energy: -109.829 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1508.641370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.641370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.160904 (E_RNA) where: Base-Base interactions energy: -967.121 where: short stacking energy: -415.218 Base-Backbone interact. energy: -0.446 local terms energy: -545.593666 where: bonds (distance) C4'-P energy: -120.220 bonds (distance) P-C4' energy: -122.014 flat angles C4'-P-C4' energy: -115.370 flat angles P-C4'-P energy: -83.495 tors. eta vs tors. theta energy: -104.494 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1342.969191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.969191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.509829 (E_RNA) where: Base-Base interactions energy: -841.339 where: short stacking energy: -354.980 Base-Backbone interact. energy: -3.577 local terms energy: -514.593552 where: bonds (distance) C4'-P energy: -127.743 bonds (distance) P-C4' energy: -106.107 flat angles C4'-P-C4' energy: -119.314 flat angles P-C4'-P energy: -61.429 tors. eta vs tors. theta energy: -100.000 Dist. restrs. and SS energy: 16.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1146.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.411477 (E_RNA) where: Base-Base interactions energy: -728.516 where: short stacking energy: -303.367 Base-Backbone interact. energy: 1.325 local terms energy: -444.220643 where: bonds (distance) C4'-P energy: -120.080 bonds (distance) P-C4' energy: -126.349 flat angles C4'-P-C4' energy: -102.472 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 25.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2176.298621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.298621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.602629 (E_RNA) where: Base-Base interactions energy: -1441.369 where: short stacking energy: -663.529 Base-Backbone interact. energy: -2.955 local terms energy: -751.278884 where: bonds (distance) C4'-P energy: -141.564 bonds (distance) P-C4' energy: -147.776 flat angles C4'-P-C4' energy: -163.808 flat angles P-C4'-P energy: -101.361 tors. eta vs tors. theta energy: -196.770 Dist. restrs. and SS energy: 19.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2098.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.630191 (E_RNA) where: Base-Base interactions energy: -1392.843 where: short stacking energy: -614.771 Base-Backbone interact. energy: -3.717 local terms energy: -712.071002 where: bonds (distance) C4'-P energy: -131.844 bonds (distance) P-C4' energy: -132.311 flat angles C4'-P-C4' energy: -154.472 flat angles P-C4'-P energy: -110.371 tors. eta vs tors. theta energy: -183.072 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1976.300248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.300248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.283138 (E_RNA) where: Base-Base interactions energy: -1319.817 where: short stacking energy: -587.910 Base-Backbone interact. energy: -2.984 local terms energy: -669.482046 where: bonds (distance) C4'-P energy: -127.050 bonds (distance) P-C4' energy: -126.373 flat angles C4'-P-C4' energy: -149.704 flat angles P-C4'-P energy: -100.490 tors. eta vs tors. theta energy: -165.865 Dist. restrs. and SS energy: 15.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1900.324888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.324888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.816207 (E_RNA) where: Base-Base interactions energy: -1266.909 where: short stacking energy: -535.046 Base-Backbone interact. energy: -2.833 local terms energy: -646.074074 where: bonds (distance) C4'-P energy: -134.931 bonds (distance) P-C4' energy: -126.797 flat angles C4'-P-C4' energy: -130.068 flat angles P-C4'-P energy: -80.725 tors. eta vs tors. theta energy: -173.554 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1825.406132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.406132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.219512 (E_RNA) where: Base-Base interactions energy: -1199.170 where: short stacking energy: -542.513 Base-Backbone interact. energy: -0.946 local terms energy: -627.103079 where: bonds (distance) C4'-P energy: -132.856 bonds (distance) P-C4' energy: -120.955 flat angles C4'-P-C4' energy: -131.555 flat angles P-C4'-P energy: -89.726 tors. eta vs tors. theta energy: -152.011 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1591.649757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.649757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.498864 (E_RNA) where: Base-Base interactions energy: -1004.535 where: short stacking energy: -436.416 Base-Backbone interact. energy: -0.377 local terms energy: -598.586623 where: bonds (distance) C4'-P energy: -134.550 bonds (distance) P-C4' energy: -139.763 flat angles C4'-P-C4' energy: -118.687 flat angles P-C4'-P energy: -83.820 tors. eta vs tors. theta energy: -121.767 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1536.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.403175 (E_RNA) where: Base-Base interactions energy: -982.797 where: short stacking energy: -415.185 Base-Backbone interact. energy: 4.048 local terms energy: -565.654232 where: bonds (distance) C4'-P energy: -125.884 bonds (distance) P-C4' energy: -127.786 flat angles C4'-P-C4' energy: -127.812 flat angles P-C4'-P energy: -77.919 tors. eta vs tors. theta energy: -106.253 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1487.817094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.817094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.025668 (E_RNA) where: Base-Base interactions energy: -971.187 where: short stacking energy: -422.049 Base-Backbone interact. energy: -1.049 local terms energy: -517.788976 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -96.981 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -102.632 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1345.288918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.288918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.921064 (E_RNA) where: Base-Base interactions energy: -855.019 where: short stacking energy: -365.237 Base-Backbone interact. energy: -4.787 local terms energy: -499.114470 where: bonds (distance) C4'-P energy: -99.897 bonds (distance) P-C4' energy: -127.907 flat angles C4'-P-C4' energy: -114.360 flat angles P-C4'-P energy: -71.596 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: 13.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1194.098525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.098525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.499398 (E_RNA) where: Base-Base interactions energy: -747.613 where: short stacking energy: -311.762 Base-Backbone interact. energy: 2.215 local terms energy: -476.100855 where: bonds (distance) C4'-P energy: -101.620 bonds (distance) P-C4' energy: -106.720 flat angles C4'-P-C4' energy: -121.104 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: 27.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2181.940955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.940955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.345455 (E_RNA) where: Base-Base interactions energy: -1444.821 where: short stacking energy: -659.053 Base-Backbone interact. energy: -2.733 local terms energy: -748.791078 where: bonds (distance) C4'-P energy: -145.758 bonds (distance) P-C4' energy: -134.567 flat angles C4'-P-C4' energy: -160.638 flat angles P-C4'-P energy: -110.130 tors. eta vs tors. theta energy: -197.698 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2105.220815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.220815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.441333 (E_RNA) where: Base-Base interactions energy: -1390.330 where: short stacking energy: -606.654 Base-Backbone interact. energy: 0.284 local terms energy: -721.395082 where: bonds (distance) C4'-P energy: -143.646 bonds (distance) P-C4' energy: -129.351 flat angles C4'-P-C4' energy: -160.133 flat angles P-C4'-P energy: -108.316 tors. eta vs tors. theta energy: -179.949 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1962.740352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.740352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.263401 (E_RNA) where: Base-Base interactions energy: -1316.150 where: short stacking energy: -540.054 Base-Backbone interact. energy: -3.801 local terms energy: -656.313085 where: bonds (distance) C4'-P energy: -114.567 bonds (distance) P-C4' energy: -131.417 flat angles C4'-P-C4' energy: -141.806 flat angles P-C4'-P energy: -105.585 tors. eta vs tors. theta energy: -162.939 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1884.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.058985 (E_RNA) where: Base-Base interactions energy: -1256.249 where: short stacking energy: -549.798 Base-Backbone interact. energy: -1.976 local terms energy: -634.834459 where: bonds (distance) C4'-P energy: -121.672 bonds (distance) P-C4' energy: -144.002 flat angles C4'-P-C4' energy: -130.723 flat angles P-C4'-P energy: -89.499 tors. eta vs tors. theta energy: -148.938 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1752.074455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.074455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.004010 (E_RNA) where: Base-Base interactions energy: -1161.471 where: short stacking energy: -502.313 Base-Backbone interact. energy: -4.468 local terms energy: -590.065589 where: bonds (distance) C4'-P energy: -125.484 bonds (distance) P-C4' energy: -125.240 flat angles C4'-P-C4' energy: -124.425 flat angles P-C4'-P energy: -87.247 tors. eta vs tors. theta energy: -127.669 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1588.972273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.972273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.982189 (E_RNA) where: Base-Base interactions energy: -1008.031 where: short stacking energy: -435.872 Base-Backbone interact. energy: -0.688 local terms energy: -595.262783 where: bonds (distance) C4'-P energy: -124.208 bonds (distance) P-C4' energy: -143.920 flat angles C4'-P-C4' energy: -129.822 flat angles P-C4'-P energy: -79.826 tors. eta vs tors. theta energy: -117.487 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1542.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.646412 (E_RNA) where: Base-Base interactions energy: -1006.831 where: short stacking energy: -449.019 Base-Backbone interact. energy: -2.132 local terms energy: -540.682580 where: bonds (distance) C4'-P energy: -110.454 bonds (distance) P-C4' energy: -115.470 flat angles C4'-P-C4' energy: -129.199 flat angles P-C4'-P energy: -81.895 tors. eta vs tors. theta energy: -103.664 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1531.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.586028 (E_RNA) where: Base-Base interactions energy: -999.734 where: short stacking energy: -431.924 Base-Backbone interact. energy: -0.348 local terms energy: -532.504340 where: bonds (distance) C4'-P energy: -104.144 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -122.820 flat angles P-C4'-P energy: -72.517 tors. eta vs tors. theta energy: -112.123 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1266.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.282837 (E_RNA) where: Base-Base interactions energy: -811.043 where: short stacking energy: -356.603 Base-Backbone interact. energy: -1.726 local terms energy: -469.514056 where: bonds (distance) C4'-P energy: -104.812 bonds (distance) P-C4' energy: -121.052 flat angles C4'-P-C4' energy: -109.635 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 15.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1207.322023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.322023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.588955 (E_RNA) where: Base-Base interactions energy: -777.337 where: short stacking energy: -321.921 Base-Backbone interact. energy: 0.777 local terms energy: -458.028683 where: bonds (distance) C4'-P energy: -91.877 bonds (distance) P-C4' energy: -115.154 flat angles C4'-P-C4' energy: -124.536 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 27.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2183.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.462998 (E_RNA) where: Base-Base interactions energy: -1431.592 where: short stacking energy: -643.568 Base-Backbone interact. energy: -1.019 local terms energy: -761.852282 where: bonds (distance) C4'-P energy: -149.940 bonds (distance) P-C4' energy: -142.622 flat angles C4'-P-C4' energy: -157.772 flat angles P-C4'-P energy: -111.442 tors. eta vs tors. theta energy: -200.076 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2058.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.616371 (E_RNA) where: Base-Base interactions energy: -1394.898 where: short stacking energy: -611.292 Base-Backbone interact. energy: -0.379 local terms energy: -672.339181 where: bonds (distance) C4'-P energy: -123.332 bonds (distance) P-C4' energy: -126.792 flat angles C4'-P-C4' energy: -158.544 flat angles P-C4'-P energy: -89.519 tors. eta vs tors. theta energy: -174.152 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1976.794055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.794055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.783832 (E_RNA) where: Base-Base interactions energy: -1325.624 where: short stacking energy: -553.640 Base-Backbone interact. energy: -1.256 local terms energy: -661.903499 where: bonds (distance) C4'-P energy: -131.751 bonds (distance) P-C4' energy: -144.174 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -89.300 tors. eta vs tors. theta energy: -159.193 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1867.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.576633 (E_RNA) where: Base-Base interactions energy: -1276.726 where: short stacking energy: -531.072 Base-Backbone interact. energy: -2.400 local terms energy: -599.450131 where: bonds (distance) C4'-P energy: -120.716 bonds (distance) P-C4' energy: -123.936 flat angles C4'-P-C4' energy: -137.032 flat angles P-C4'-P energy: -80.259 tors. eta vs tors. theta energy: -137.507 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1810.348006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.348006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.490045 (E_RNA) where: Base-Base interactions energy: -1161.191 where: short stacking energy: -490.761 Base-Backbone interact. energy: -2.762 local terms energy: -649.537009 where: bonds (distance) C4'-P energy: -142.551 bonds (distance) P-C4' energy: -120.605 flat angles C4'-P-C4' energy: -157.795 flat angles P-C4'-P energy: -74.763 tors. eta vs tors. theta energy: -153.823 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1631.661886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.661886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.267942 (E_RNA) where: Base-Base interactions energy: -1032.130 where: short stacking energy: -508.436 Base-Backbone interact. energy: -0.779 local terms energy: -612.358903 where: bonds (distance) C4'-P energy: -106.274 bonds (distance) P-C4' energy: -134.310 flat angles C4'-P-C4' energy: -139.432 flat angles P-C4'-P energy: -91.946 tors. eta vs tors. theta energy: -140.397 Dist. restrs. and SS energy: 13.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1470.317807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.317807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.588944 (E_RNA) where: Base-Base interactions energy: -949.799 where: short stacking energy: -420.713 Base-Backbone interact. energy: -1.568 local terms energy: -544.221269 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -118.215 flat angles C4'-P-C4' energy: -113.106 flat angles P-C4'-P energy: -92.077 tors. eta vs tors. theta energy: -107.926 Dist. restrs. and SS energy: 25.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1473.343154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.343154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.390982 (E_RNA) where: Base-Base interactions energy: -942.912 where: short stacking energy: -399.761 Base-Backbone interact. energy: -2.065 local terms energy: -532.414704 where: bonds (distance) C4'-P energy: -88.722 bonds (distance) P-C4' energy: -125.104 flat angles C4'-P-C4' energy: -136.436 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -106.755 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1306.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.862489 (E_RNA) where: Base-Base interactions energy: -826.619 where: short stacking energy: -331.844 Base-Backbone interact. energy: -2.883 local terms energy: -494.360863 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -111.021 flat angles C4'-P-C4' energy: -114.056 flat angles P-C4'-P energy: -71.792 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1252.064882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.469010 (E_RNA) where: Base-Base interactions energy: -810.595 where: short stacking energy: -346.639 Base-Backbone interact. energy: -1.202 local terms energy: -457.671370 where: bonds (distance) C4'-P energy: -101.734 bonds (distance) P-C4' energy: -120.929 flat angles C4'-P-C4' energy: -106.965 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 17.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2215.157016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.157016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.764722 (E_RNA) where: Base-Base interactions energy: -1487.677 where: short stacking energy: -663.044 Base-Backbone interact. energy: -3.089 local terms energy: -736.998392 where: bonds (distance) C4'-P energy: -127.125 bonds (distance) P-C4' energy: -140.241 flat angles C4'-P-C4' energy: -162.775 flat angles P-C4'-P energy: -113.441 tors. eta vs tors. theta energy: -193.417 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2097.090163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.090163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.974272 (E_RNA) where: Base-Base interactions energy: -1422.313 where: short stacking energy: -613.116 Base-Backbone interact. energy: -1.190 local terms energy: -685.471112 where: bonds (distance) C4'-P energy: -136.341 bonds (distance) P-C4' energy: -134.543 flat angles C4'-P-C4' energy: -149.697 flat angles P-C4'-P energy: -92.411 tors. eta vs tors. theta energy: -172.479 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1983.681887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.681887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.489560 (E_RNA) where: Base-Base interactions energy: -1329.280 where: short stacking energy: -568.693 Base-Backbone interact. energy: 0.646 local terms energy: -669.856086 where: bonds (distance) C4'-P energy: -134.239 bonds (distance) P-C4' energy: -134.514 flat angles C4'-P-C4' energy: -151.069 flat angles P-C4'-P energy: -87.875 tors. eta vs tors. theta energy: -162.160 Dist. restrs. and SS energy: 14.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1890.456519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.456519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.748395 (E_RNA) where: Base-Base interactions energy: -1260.815 where: short stacking energy: -530.180 Base-Backbone interact. energy: 8.466 local terms energy: -651.399050 where: bonds (distance) C4'-P energy: -123.810 bonds (distance) P-C4' energy: -136.971 flat angles C4'-P-C4' energy: -140.427 flat angles P-C4'-P energy: -94.054 tors. eta vs tors. theta energy: -156.137 Dist. restrs. and SS energy: 13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1742.102165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.102165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.061778 (E_RNA) where: Base-Base interactions energy: -1138.561 where: short stacking energy: -530.527 Base-Backbone interact. energy: -1.640 local terms energy: -610.860773 where: bonds (distance) C4'-P energy: -129.978 bonds (distance) P-C4' energy: -124.733 flat angles C4'-P-C4' energy: -140.709 flat angles P-C4'-P energy: -82.928 tors. eta vs tors. theta energy: -132.511 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1598.473564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.473564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.181484 (E_RNA) where: Base-Base interactions energy: -1027.606 where: short stacking energy: -475.112 Base-Backbone interact. energy: 4.620 local terms energy: -584.194648 where: bonds (distance) C4'-P energy: -115.519 bonds (distance) P-C4' energy: -122.780 flat angles C4'-P-C4' energy: -131.825 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -127.095 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1567.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.848488 (E_RNA) where: Base-Base interactions energy: -1004.382 where: short stacking energy: -440.453 Base-Backbone interact. energy: -3.546 local terms energy: -560.920570 where: bonds (distance) C4'-P energy: -119.378 bonds (distance) P-C4' energy: -133.370 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -87.950 tors. eta vs tors. theta energy: -116.714 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1436.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.399939 (E_RNA) where: Base-Base interactions energy: -914.953 where: short stacking energy: -409.033 Base-Backbone interact. energy: 3.139 local terms energy: -547.585883 where: bonds (distance) C4'-P energy: -124.436 bonds (distance) P-C4' energy: -126.441 flat angles C4'-P-C4' energy: -111.111 flat angles P-C4'-P energy: -75.170 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 22.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1300.641620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.641620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.417002 (E_RNA) where: Base-Base interactions energy: -828.015 where: short stacking energy: -378.735 Base-Backbone interact. energy: 0.010 local terms energy: -484.412024 where: bonds (distance) C4'-P energy: -104.605 bonds (distance) P-C4' energy: -110.272 flat angles C4'-P-C4' energy: -114.867 flat angles P-C4'-P energy: -75.306 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: 11.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1222.466515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.466515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.012976 (E_RNA) where: Base-Base interactions energy: -784.616 where: short stacking energy: -330.135 Base-Backbone interact. energy: -0.017 local terms energy: -461.379737 where: bonds (distance) C4'-P energy: -104.470 bonds (distance) P-C4' energy: -108.215 flat angles C4'-P-C4' energy: -115.611 flat angles P-C4'-P energy: -79.063 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 23.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2229.753504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.753504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.410379 (E_RNA) where: Base-Base interactions energy: -1479.063 where: short stacking energy: -669.676 Base-Backbone interact. energy: -2.285 local terms energy: -758.062319 where: bonds (distance) C4'-P energy: -136.978 bonds (distance) P-C4' energy: -157.014 flat angles C4'-P-C4' energy: -149.276 flat angles P-C4'-P energy: -107.897 tors. eta vs tors. theta energy: -206.897 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2091.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.125805 (E_RNA) where: Base-Base interactions energy: -1386.782 where: short stacking energy: -628.588 Base-Backbone interact. energy: 0.545 local terms energy: -712.888593 where: bonds (distance) C4'-P energy: -140.799 bonds (distance) P-C4' energy: -148.818 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -177.007 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1940.618713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.618713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.416692 (E_RNA) where: Base-Base interactions energy: -1312.096 where: short stacking energy: -560.416 Base-Backbone interact. energy: -2.029 local terms energy: -643.291522 where: bonds (distance) C4'-P energy: -116.979 bonds (distance) P-C4' energy: -112.916 flat angles C4'-P-C4' energy: -153.477 flat angles P-C4'-P energy: -95.175 tors. eta vs tors. theta energy: -164.744 Dist. restrs. and SS energy: 16.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1883.259525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.259525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.900154 (E_RNA) where: Base-Base interactions energy: -1267.918 where: short stacking energy: -526.720 Base-Backbone interact. energy: 1.160 local terms energy: -629.142603 where: bonds (distance) C4'-P energy: -130.215 bonds (distance) P-C4' energy: -132.241 flat angles C4'-P-C4' energy: -141.686 flat angles P-C4'-P energy: -75.225 tors. eta vs tors. theta energy: -149.776 Dist. restrs. and SS energy: 12.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1789.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.515555 (E_RNA) where: Base-Base interactions energy: -1177.168 where: short stacking energy: -490.414 Base-Backbone interact. energy: -2.562 local terms energy: -611.786332 where: bonds (distance) C4'-P energy: -113.679 bonds (distance) P-C4' energy: -125.066 flat angles C4'-P-C4' energy: -140.345 flat angles P-C4'-P energy: -84.394 tors. eta vs tors. theta energy: -148.303 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1615.467916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.467916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.153503 (E_RNA) where: Base-Base interactions energy: -1067.644 where: short stacking energy: -469.235 Base-Backbone interact. energy: 1.119 local terms energy: -550.628441 where: bonds (distance) C4'-P energy: -101.509 bonds (distance) P-C4' energy: -134.060 flat angles C4'-P-C4' energy: -124.657 flat angles P-C4'-P energy: -65.506 tors. eta vs tors. theta energy: -124.897 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1585.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.559921 (E_RNA) where: Base-Base interactions energy: -1010.843 where: short stacking energy: -474.236 Base-Backbone interact. energy: -0.287 local terms energy: -581.429703 where: bonds (distance) C4'-P energy: -111.834 bonds (distance) P-C4' energy: -128.543 flat angles C4'-P-C4' energy: -141.299 flat angles P-C4'-P energy: -72.643 tors. eta vs tors. theta energy: -127.110 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1454.780812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.780812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.299029 (E_RNA) where: Base-Base interactions energy: -957.463 where: short stacking energy: -420.148 Base-Backbone interact. energy: -1.627 local terms energy: -509.208950 where: bonds (distance) C4'-P energy: -106.283 bonds (distance) P-C4' energy: -122.054 flat angles C4'-P-C4' energy: -117.529 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -106.590 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1317.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.922336 (E_RNA) where: Base-Base interactions energy: -821.542 where: short stacking energy: -363.534 Base-Backbone interact. energy: 1.278 local terms energy: -511.658198 where: bonds (distance) C4'-P energy: -118.599 bonds (distance) P-C4' energy: -115.480 flat angles C4'-P-C4' energy: -110.020 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -94.023 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1192.310634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.310634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.081028 (E_RNA) where: Base-Base interactions energy: -755.193 where: short stacking energy: -331.959 Base-Backbone interact. energy: 1.442 local terms energy: -462.330148 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -114.684 flat angles C4'-P-C4' energy: -117.911 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: 23.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2184.044564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.044564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.744788 (E_RNA) where: Base-Base interactions energy: -1469.092 where: short stacking energy: -632.847 Base-Backbone interact. energy: 0.428 local terms energy: -727.081108 where: bonds (distance) C4'-P energy: -125.235 bonds (distance) P-C4' energy: -157.361 flat angles C4'-P-C4' energy: -143.815 flat angles P-C4'-P energy: -108.626 tors. eta vs tors. theta energy: -192.045 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2060.757029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.757029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.141838 (E_RNA) where: Base-Base interactions energy: -1373.699 where: short stacking energy: -602.323 Base-Backbone interact. energy: -3.351 local terms energy: -691.091637 where: bonds (distance) C4'-P energy: -128.559 bonds (distance) P-C4' energy: -137.364 flat angles C4'-P-C4' energy: -161.384 flat angles P-C4'-P energy: -94.046 tors. eta vs tors. theta energy: -169.738 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1984.077104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.077104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.221994 (E_RNA) where: Base-Base interactions energy: -1334.747 where: short stacking energy: -590.197 Base-Backbone interact. energy: -1.198 local terms energy: -663.276615 where: bonds (distance) C4'-P energy: -132.036 bonds (distance) P-C4' energy: -128.931 flat angles C4'-P-C4' energy: -140.341 flat angles P-C4'-P energy: -88.927 tors. eta vs tors. theta energy: -173.042 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1921.019764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.019764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.612560 (E_RNA) where: Base-Base interactions energy: -1273.907 where: short stacking energy: -547.243 Base-Backbone interact. energy: -1.763 local terms energy: -655.942466 where: bonds (distance) C4'-P energy: -125.272 bonds (distance) P-C4' energy: -142.486 flat angles C4'-P-C4' energy: -140.201 flat angles P-C4'-P energy: -101.866 tors. eta vs tors. theta energy: -146.117 Dist. restrs. and SS energy: 10.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1789.740096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.220803 (E_RNA) where: Base-Base interactions energy: -1151.779 where: short stacking energy: -488.961 Base-Backbone interact. energy: 0.342 local terms energy: -639.783910 where: bonds (distance) C4'-P energy: -140.002 bonds (distance) P-C4' energy: -135.640 flat angles C4'-P-C4' energy: -130.017 flat angles P-C4'-P energy: -96.744 tors. eta vs tors. theta energy: -137.381 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1685.563971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.563971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.257784 (E_RNA) where: Base-Base interactions energy: -1111.956 where: short stacking energy: -474.687 Base-Backbone interact. energy: -2.705 local terms energy: -572.596861 where: bonds (distance) C4'-P energy: -117.200 bonds (distance) P-C4' energy: -116.578 flat angles C4'-P-C4' energy: -140.175 flat angles P-C4'-P energy: -70.133 tors. eta vs tors. theta energy: -128.510 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1533.631692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.631692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.125055 (E_RNA) where: Base-Base interactions energy: -980.710 where: short stacking energy: -446.783 Base-Backbone interact. energy: 2.261 local terms energy: -564.676451 where: bonds (distance) C4'-P energy: -118.082 bonds (distance) P-C4' energy: -116.778 flat angles C4'-P-C4' energy: -131.407 flat angles P-C4'-P energy: -80.367 tors. eta vs tors. theta energy: -118.041 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1483.220243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.220243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.230642 (E_RNA) where: Base-Base interactions energy: -965.573 where: short stacking energy: -452.780 Base-Backbone interact. energy: -1.385 local terms energy: -523.273580 where: bonds (distance) C4'-P energy: -98.852 bonds (distance) P-C4' energy: -120.025 flat angles C4'-P-C4' energy: -125.330 flat angles P-C4'-P energy: -72.779 tors. eta vs tors. theta energy: -106.287 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1294.151859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.151859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.709867 (E_RNA) where: Base-Base interactions energy: -856.060 where: short stacking energy: -363.771 Base-Backbone interact. energy: -0.671 local terms energy: -451.978461 where: bonds (distance) C4'-P energy: -93.097 bonds (distance) P-C4' energy: -117.922 flat angles C4'-P-C4' energy: -100.884 flat angles P-C4'-P energy: -71.088 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1182.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.644845 (E_RNA) where: Base-Base interactions energy: -766.462 where: short stacking energy: -349.184 Base-Backbone interact. energy: 6.906 local terms energy: -449.089189 where: bonds (distance) C4'-P energy: -101.354 bonds (distance) P-C4' energy: -113.804 flat angles C4'-P-C4' energy: -111.604 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 25.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2213.415443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.415443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.834602 (E_RNA) where: Base-Base interactions energy: -1477.594 where: short stacking energy: -651.796 Base-Backbone interact. energy: -5.095 local terms energy: -741.145943 where: bonds (distance) C4'-P energy: -145.665 bonds (distance) P-C4' energy: -131.899 flat angles C4'-P-C4' energy: -155.450 flat angles P-C4'-P energy: -104.634 tors. eta vs tors. theta energy: -203.498 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2089.642132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.642132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.440822 (E_RNA) where: Base-Base interactions energy: -1401.942 where: short stacking energy: -618.091 Base-Backbone interact. energy: -1.345 local terms energy: -695.153790 where: bonds (distance) C4'-P energy: -148.668 bonds (distance) P-C4' energy: -118.070 flat angles C4'-P-C4' energy: -148.431 flat angles P-C4'-P energy: -95.132 tors. eta vs tors. theta energy: -184.853 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1956.135127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.135127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.948533 (E_RNA) where: Base-Base interactions energy: -1298.651 where: short stacking energy: -548.853 Base-Backbone interact. energy: -2.143 local terms energy: -668.155074 where: bonds (distance) C4'-P energy: -138.055 bonds (distance) P-C4' energy: -142.085 flat angles C4'-P-C4' energy: -143.498 flat angles P-C4'-P energy: -85.885 tors. eta vs tors. theta energy: -158.633 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1924.916684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.916684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.947487 (E_RNA) where: Base-Base interactions energy: -1282.634 where: short stacking energy: -542.476 Base-Backbone interact. energy: -0.561 local terms energy: -652.752649 where: bonds (distance) C4'-P energy: -112.189 bonds (distance) P-C4' energy: -122.324 flat angles C4'-P-C4' energy: -159.934 flat angles P-C4'-P energy: -103.221 tors. eta vs tors. theta energy: -155.085 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1877.087304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.087304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.987331 (E_RNA) where: Base-Base interactions energy: -1268.877 where: short stacking energy: -561.674 Base-Backbone interact. energy: 1.600 local terms energy: -611.710257 where: bonds (distance) C4'-P energy: -124.449 bonds (distance) P-C4' energy: -108.494 flat angles C4'-P-C4' energy: -140.941 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -162.288 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1712.356574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.356574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.651003 (E_RNA) where: Base-Base interactions energy: -1115.667 where: short stacking energy: -497.810 Base-Backbone interact. energy: 0.887 local terms energy: -598.870422 where: bonds (distance) C4'-P energy: -113.420 bonds (distance) P-C4' energy: -119.080 flat angles C4'-P-C4' energy: -137.703 flat angles P-C4'-P energy: -88.566 tors. eta vs tors. theta energy: -140.102 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1533.823987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.823987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.552643 (E_RNA) where: Base-Base interactions energy: -982.547 where: short stacking energy: -434.881 Base-Backbone interact. energy: -1.137 local terms energy: -556.868558 where: bonds (distance) C4'-P energy: -128.107 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -128.475 flat angles P-C4'-P energy: -70.252 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1512.497376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.497376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.376615 (E_RNA) where: Base-Base interactions energy: -1021.388 where: short stacking energy: -394.099 Base-Backbone interact. energy: -0.605 local terms energy: -499.384345 where: bonds (distance) C4'-P energy: -107.094 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -114.963 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -82.297 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1359.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.142681 (E_RNA) where: Base-Base interactions energy: -872.241 where: short stacking energy: -380.920 Base-Backbone interact. energy: -2.420 local terms energy: -492.482369 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -102.458 flat angles C4'-P-C4' energy: -116.749 flat angles P-C4'-P energy: -77.961 tors. eta vs tors. theta energy: -88.895 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1279.976148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.976148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.148833 (E_RNA) where: Base-Base interactions energy: -804.520 where: short stacking energy: -360.898 Base-Backbone interact. energy: 1.151 local terms energy: -488.779877 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -110.006 flat angles C4'-P-C4' energy: -129.348 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -86.381 Dist. restrs. and SS energy: 12.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2212.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.003012 (E_RNA) where: Base-Base interactions energy: -1444.431 where: short stacking energy: -661.431 Base-Backbone interact. energy: -3.917 local terms energy: -773.655296 where: bonds (distance) C4'-P energy: -135.949 bonds (distance) P-C4' energy: -151.179 flat angles C4'-P-C4' energy: -173.449 flat angles P-C4'-P energy: -100.274 tors. eta vs tors. theta energy: -212.805 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2050.482502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.482502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.174091 (E_RNA) where: Base-Base interactions energy: -1363.029 where: short stacking energy: -595.356 Base-Backbone interact. energy: 0.511 local terms energy: -696.656442 where: bonds (distance) C4'-P energy: -132.115 bonds (distance) P-C4' energy: -140.303 flat angles C4'-P-C4' energy: -156.855 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -182.057 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1990.210507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.210507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.030257 (E_RNA) where: Base-Base interactions energy: -1322.018 where: short stacking energy: -595.964 Base-Backbone interact. energy: -1.960 local terms energy: -677.052125 where: bonds (distance) C4'-P energy: -131.016 bonds (distance) P-C4' energy: -130.548 flat angles C4'-P-C4' energy: -157.350 flat angles P-C4'-P energy: -95.814 tors. eta vs tors. theta energy: -162.324 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1880.364155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.364155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.310043 (E_RNA) where: Base-Base interactions energy: -1250.584 where: short stacking energy: -557.179 Base-Backbone interact. energy: -1.207 local terms energy: -638.518681 where: bonds (distance) C4'-P energy: -110.491 bonds (distance) P-C4' energy: -138.323 flat angles C4'-P-C4' energy: -142.507 flat angles P-C4'-P energy: -85.889 tors. eta vs tors. theta energy: -161.308 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1906.634235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.634235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.106559 (E_RNA) where: Base-Base interactions energy: -1247.721 where: short stacking energy: -547.836 Base-Backbone interact. energy: 1.166 local terms energy: -662.551866 where: bonds (distance) C4'-P energy: -135.193 bonds (distance) P-C4' energy: -124.241 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -96.631 tors. eta vs tors. theta energy: -163.579 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1691.804950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.804950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.292333 (E_RNA) where: Base-Base interactions energy: -1093.333 where: short stacking energy: -492.660 Base-Backbone interact. energy: 0.263 local terms energy: -601.221971 where: bonds (distance) C4'-P energy: -123.514 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -140.999 flat angles P-C4'-P energy: -69.981 tors. eta vs tors. theta energy: -135.500 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1540.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.855672 (E_RNA) where: Base-Base interactions energy: -1013.859 where: short stacking energy: -437.410 Base-Backbone interact. energy: -0.089 local terms energy: -535.906788 where: bonds (distance) C4'-P energy: -114.539 bonds (distance) P-C4' energy: -124.544 flat angles C4'-P-C4' energy: -114.859 flat angles P-C4'-P energy: -70.313 tors. eta vs tors. theta energy: -111.651 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1435.658537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.658537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.750796 (E_RNA) where: Base-Base interactions energy: -952.412 where: short stacking energy: -413.531 Base-Backbone interact. energy: 0.138 local terms energy: -493.476838 where: bonds (distance) C4'-P energy: -104.576 bonds (distance) P-C4' energy: -114.397 flat angles C4'-P-C4' energy: -113.308 flat angles P-C4'-P energy: -78.562 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1351.816885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.816885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.891531 (E_RNA) where: Base-Base interactions energy: -879.623 where: short stacking energy: -386.848 Base-Backbone interact. energy: -0.302 local terms energy: -479.965615 where: bonds (distance) C4'-P energy: -113.444 bonds (distance) P-C4' energy: -98.597 flat angles C4'-P-C4' energy: -101.145 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -92.342 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1180.187318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.187318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.155728 (E_RNA) where: Base-Base interactions energy: -738.612 where: short stacking energy: -330.848 Base-Backbone interact. energy: 2.123 local terms energy: -475.666684 where: bonds (distance) C4'-P energy: -110.814 bonds (distance) P-C4' energy: -114.199 flat angles C4'-P-C4' energy: -116.612 flat angles P-C4'-P energy: -70.764 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 31.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2264.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.543717 (E_RNA) where: Base-Base interactions energy: -1513.272 where: short stacking energy: -669.228 Base-Backbone interact. energy: -2.860 local terms energy: -756.411088 where: bonds (distance) C4'-P energy: -144.232 bonds (distance) P-C4' energy: -139.809 flat angles C4'-P-C4' energy: -151.583 flat angles P-C4'-P energy: -108.546 tors. eta vs tors. theta energy: -212.242 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2032.672505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.672505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.925803 (E_RNA) where: Base-Base interactions energy: -1336.793 where: short stacking energy: -587.854 Base-Backbone interact. energy: -1.438 local terms energy: -703.694060 where: bonds (distance) C4'-P energy: -139.477 bonds (distance) P-C4' energy: -133.763 flat angles C4'-P-C4' energy: -147.042 flat angles P-C4'-P energy: -116.443 tors. eta vs tors. theta energy: -166.969 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2020.810066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.810066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.932202 (E_RNA) where: Base-Base interactions energy: -1378.848 where: short stacking energy: -618.092 Base-Backbone interact. energy: -6.362 local terms energy: -646.722894 where: bonds (distance) C4'-P energy: -114.211 bonds (distance) P-C4' energy: -130.487 flat angles C4'-P-C4' energy: -141.165 flat angles P-C4'-P energy: -87.097 tors. eta vs tors. theta energy: -173.763 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1966.989796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.989796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.355901 (E_RNA) where: Base-Base interactions energy: -1285.004 where: short stacking energy: -578.136 Base-Backbone interact. energy: -0.668 local terms energy: -682.684494 where: bonds (distance) C4'-P energy: -122.621 bonds (distance) P-C4' energy: -142.233 flat angles C4'-P-C4' energy: -149.560 flat angles P-C4'-P energy: -101.053 tors. eta vs tors. theta energy: -167.218 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1853.399932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.399932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.381203 (E_RNA) where: Base-Base interactions energy: -1235.436 where: short stacking energy: -539.959 Base-Backbone interact. energy: -4.766 local terms energy: -624.179579 where: bonds (distance) C4'-P energy: -126.775 bonds (distance) P-C4' energy: -126.750 flat angles C4'-P-C4' energy: -128.422 flat angles P-C4'-P energy: -81.163 tors. eta vs tors. theta energy: -161.069 Dist. restrs. and SS energy: 10.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1599.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.962228 (E_RNA) where: Base-Base interactions energy: -1038.781 where: short stacking energy: -462.748 Base-Backbone interact. energy: -1.508 local terms energy: -561.673950 where: bonds (distance) C4'-P energy: -115.456 bonds (distance) P-C4' energy: -107.025 flat angles C4'-P-C4' energy: -139.691 flat angles P-C4'-P energy: -79.536 tors. eta vs tors. theta energy: -119.966 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1552.549723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.549723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.677017 (E_RNA) where: Base-Base interactions energy: -1024.218 where: short stacking energy: -455.403 Base-Backbone interact. energy: -4.847 local terms energy: -531.612375 where: bonds (distance) C4'-P energy: -104.654 bonds (distance) P-C4' energy: -106.019 flat angles C4'-P-C4' energy: -114.736 flat angles P-C4'-P energy: -75.758 tors. eta vs tors. theta energy: -130.445 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1448.385350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.385350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.416038 (E_RNA) where: Base-Base interactions energy: -987.412 where: short stacking energy: -415.995 Base-Backbone interact. energy: 0.961 local terms energy: -480.964573 where: bonds (distance) C4'-P energy: -102.229 bonds (distance) P-C4' energy: -111.111 flat angles C4'-P-C4' energy: -107.417 flat angles P-C4'-P energy: -65.298 tors. eta vs tors. theta energy: -94.910 Dist. restrs. and SS energy: 19.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1338.127725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.127725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.201557 (E_RNA) where: Base-Base interactions energy: -853.286 where: short stacking energy: -373.568 Base-Backbone interact. energy: -2.677 local terms energy: -494.238051 where: bonds (distance) C4'-P energy: -98.921 bonds (distance) P-C4' energy: -121.135 flat angles C4'-P-C4' energy: -122.961 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: 12.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1194.632836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.632836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.566377 (E_RNA) where: Base-Base interactions energy: -793.272 where: short stacking energy: -350.798 Base-Backbone interact. energy: 4.067 local terms energy: -434.361624 where: bonds (distance) C4'-P energy: -106.034 bonds (distance) P-C4' energy: -98.121 flat angles C4'-P-C4' energy: -102.085 flat angles P-C4'-P energy: -71.249 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 28.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2259.499700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.499700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.597619 (E_RNA) where: Base-Base interactions energy: -1501.633 where: short stacking energy: -667.626 Base-Backbone interact. energy: -3.121 local terms energy: -761.844465 where: bonds (distance) C4'-P energy: -144.598 bonds (distance) P-C4' energy: -140.798 flat angles C4'-P-C4' energy: -154.204 flat angles P-C4'-P energy: -107.758 tors. eta vs tors. theta energy: -214.486 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2041.848580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.848580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.550375 (E_RNA) where: Base-Base interactions energy: -1346.979 where: short stacking energy: -601.597 Base-Backbone interact. energy: -2.458 local terms energy: -700.112994 where: bonds (distance) C4'-P energy: -132.075 bonds (distance) P-C4' energy: -136.015 flat angles C4'-P-C4' energy: -151.867 flat angles P-C4'-P energy: -102.412 tors. eta vs tors. theta energy: -177.744 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2043.902547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.902547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.203740 (E_RNA) where: Base-Base interactions energy: -1366.027 where: short stacking energy: -611.977 Base-Backbone interact. energy: -1.757 local terms energy: -687.419578 where: bonds (distance) C4'-P energy: -122.397 bonds (distance) P-C4' energy: -140.752 flat angles C4'-P-C4' energy: -149.635 flat angles P-C4'-P energy: -91.829 tors. eta vs tors. theta energy: -182.806 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1961.746758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.746758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.242188 (E_RNA) where: Base-Base interactions energy: -1285.838 where: short stacking energy: -550.047 Base-Backbone interact. energy: -3.016 local terms energy: -675.388119 where: bonds (distance) C4'-P energy: -129.521 bonds (distance) P-C4' energy: -133.752 flat angles C4'-P-C4' energy: -143.301 flat angles P-C4'-P energy: -104.897 tors. eta vs tors. theta energy: -163.917 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1813.925395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.925395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.421116 (E_RNA) where: Base-Base interactions energy: -1193.627 where: short stacking energy: -520.411 Base-Backbone interact. energy: -4.326 local terms energy: -629.467643 where: bonds (distance) C4'-P energy: -136.197 bonds (distance) P-C4' energy: -138.766 flat angles C4'-P-C4' energy: -130.425 flat angles P-C4'-P energy: -75.504 tors. eta vs tors. theta energy: -148.576 Dist. restrs. and SS energy: 13.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1595.572057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.572057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.344118 (E_RNA) where: Base-Base interactions energy: -1014.198 where: short stacking energy: -423.718 Base-Backbone interact. energy: -1.125 local terms energy: -582.021158 where: bonds (distance) C4'-P energy: -125.993 bonds (distance) P-C4' energy: -138.635 flat angles C4'-P-C4' energy: -137.356 flat angles P-C4'-P energy: -74.822 tors. eta vs tors. theta energy: -105.216 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1550.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.191618 (E_RNA) where: Base-Base interactions energy: -1008.286 where: short stacking energy: -446.222 Base-Backbone interact. energy: -2.486 local terms energy: -545.419900 where: bonds (distance) C4'-P energy: -108.344 bonds (distance) P-C4' energy: -122.609 flat angles C4'-P-C4' energy: -128.801 flat angles P-C4'-P energy: -76.055 tors. eta vs tors. theta energy: -109.610 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1471.107895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.107895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.789429 (E_RNA) where: Base-Base interactions energy: -975.035 where: short stacking energy: -419.498 Base-Backbone interact. energy: 1.397 local terms energy: -507.151726 where: bonds (distance) C4'-P energy: -105.915 bonds (distance) P-C4' energy: -101.721 flat angles C4'-P-C4' energy: -114.557 flat angles P-C4'-P energy: -75.583 tors. eta vs tors. theta energy: -109.376 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1320.706670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.706670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.822194 (E_RNA) where: Base-Base interactions energy: -825.031 where: short stacking energy: -371.598 Base-Backbone interact. energy: 0.403 local terms energy: -501.193879 where: bonds (distance) C4'-P energy: -100.086 bonds (distance) P-C4' energy: -131.327 flat angles C4'-P-C4' energy: -118.296 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1220.282796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.282796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.229870 (E_RNA) where: Base-Base interactions energy: -795.319 where: short stacking energy: -345.168 Base-Backbone interact. energy: -1.103 local terms energy: -442.808436 where: bonds (distance) C4'-P energy: -104.433 bonds (distance) P-C4' energy: -90.851 flat angles C4'-P-C4' energy: -106.541 flat angles P-C4'-P energy: -67.755 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: 18.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2238.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.607747 (E_RNA) where: Base-Base interactions energy: -1507.154 where: short stacking energy: -673.903 Base-Backbone interact. energy: 3.080 local terms energy: -746.533353 where: bonds (distance) C4'-P energy: -134.985 bonds (distance) P-C4' energy: -138.892 flat angles C4'-P-C4' energy: -159.016 flat angles P-C4'-P energy: -110.457 tors. eta vs tors. theta energy: -203.183 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2040.073573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.073573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.381691 (E_RNA) where: Base-Base interactions energy: -1347.735 where: short stacking energy: -600.176 Base-Backbone interact. energy: -1.749 local terms energy: -695.897622 where: bonds (distance) C4'-P energy: -141.459 bonds (distance) P-C4' energy: -127.059 flat angles C4'-P-C4' energy: -145.650 flat angles P-C4'-P energy: -106.788 tors. eta vs tors. theta energy: -174.941 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1988.421550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.421550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.513477 (E_RNA) where: Base-Base interactions energy: -1332.256 where: short stacking energy: -594.887 Base-Backbone interact. energy: -3.126 local terms energy: -665.131973 where: bonds (distance) C4'-P energy: -117.847 bonds (distance) P-C4' energy: -104.943 flat angles C4'-P-C4' energy: -154.917 flat angles P-C4'-P energy: -109.549 tors. eta vs tors. theta energy: -177.876 Dist. restrs. and SS energy: 12.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1972.356090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.356090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.306041 (E_RNA) where: Base-Base interactions energy: -1310.022 where: short stacking energy: -564.245 Base-Backbone interact. energy: -2.591 local terms energy: -660.693553 where: bonds (distance) C4'-P energy: -119.888 bonds (distance) P-C4' energy: -130.736 flat angles C4'-P-C4' energy: -151.003 flat angles P-C4'-P energy: -96.140 tors. eta vs tors. theta energy: -162.927 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1782.039048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.039048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.744026 (E_RNA) where: Base-Base interactions energy: -1165.195 where: short stacking energy: -501.152 Base-Backbone interact. energy: 4.021 local terms energy: -633.570409 where: bonds (distance) C4'-P energy: -127.829 bonds (distance) P-C4' energy: -135.858 flat angles C4'-P-C4' energy: -142.323 flat angles P-C4'-P energy: -89.265 tors. eta vs tors. theta energy: -138.295 Dist. restrs. and SS energy: 12.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1585.832525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.832525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.043046 (E_RNA) where: Base-Base interactions energy: -1028.339 where: short stacking energy: -462.546 Base-Backbone interact. energy: 3.243 local terms energy: -564.947625 where: bonds (distance) C4'-P energy: -107.897 bonds (distance) P-C4' energy: -126.266 flat angles C4'-P-C4' energy: -151.800 flat angles P-C4'-P energy: -78.364 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1495.674642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.674642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.705761 (E_RNA) where: Base-Base interactions energy: -996.668 where: short stacking energy: -419.857 Base-Backbone interact. energy: 3.746 local terms energy: -507.783562 where: bonds (distance) C4'-P energy: -123.702 bonds (distance) P-C4' energy: -107.299 flat angles C4'-P-C4' energy: -124.348 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1459.131896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.131896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.007506 (E_RNA) where: Base-Base interactions energy: -969.457 where: short stacking energy: -398.414 Base-Backbone interact. energy: -3.558 local terms energy: -494.993121 where: bonds (distance) C4'-P energy: -111.435 bonds (distance) P-C4' energy: -128.407 flat angles C4'-P-C4' energy: -106.442 flat angles P-C4'-P energy: -70.874 tors. eta vs tors. theta energy: -77.834 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1348.066271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.066271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.273141 (E_RNA) where: Base-Base interactions energy: -872.343 where: short stacking energy: -345.005 Base-Backbone interact. energy: 0.080 local terms energy: -491.009510 where: bonds (distance) C4'-P energy: -99.784 bonds (distance) P-C4' energy: -131.274 flat angles C4'-P-C4' energy: -120.116 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1284.451236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.451236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.937778 (E_RNA) where: Base-Base interactions energy: -845.759 where: short stacking energy: -344.290 Base-Backbone interact. energy: 3.558 local terms energy: -461.737154 where: bonds (distance) C4'-P energy: -103.985 bonds (distance) P-C4' energy: -113.754 flat angles C4'-P-C4' energy: -104.370 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 19.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2231.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.157462 (E_RNA) where: Base-Base interactions energy: -1488.005 where: short stacking energy: -660.917 Base-Backbone interact. energy: -3.578 local terms energy: -756.575339 where: bonds (distance) C4'-P energy: -136.132 bonds (distance) P-C4' energy: -141.080 flat angles C4'-P-C4' energy: -163.035 flat angles P-C4'-P energy: -109.000 tors. eta vs tors. theta energy: -207.328 Dist. restrs. and SS energy: 16.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2049.468914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.468914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.024050 (E_RNA) where: Base-Base interactions energy: -1350.462 where: short stacking energy: -596.982 Base-Backbone interact. energy: -3.466 local terms energy: -703.096311 where: bonds (distance) C4'-P energy: -129.751 bonds (distance) P-C4' energy: -139.114 flat angles C4'-P-C4' energy: -156.218 flat angles P-C4'-P energy: -106.225 tors. eta vs tors. theta energy: -171.788 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2013.712944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.712944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.996271 (E_RNA) where: Base-Base interactions energy: -1341.885 where: short stacking energy: -583.544 Base-Backbone interact. energy: -2.126 local terms energy: -685.985805 where: bonds (distance) C4'-P energy: -134.197 bonds (distance) P-C4' energy: -123.666 flat angles C4'-P-C4' energy: -151.803 flat angles P-C4'-P energy: -96.491 tors. eta vs tors. theta energy: -179.830 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1979.097890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.097890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.506676 (E_RNA) where: Base-Base interactions energy: -1298.994 where: short stacking energy: -570.783 Base-Backbone interact. energy: -1.186 local terms energy: -682.326206 where: bonds (distance) C4'-P energy: -134.562 bonds (distance) P-C4' energy: -118.376 flat angles C4'-P-C4' energy: -154.111 flat angles P-C4'-P energy: -105.523 tors. eta vs tors. theta energy: -169.754 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1793.179787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.179787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.569596 (E_RNA) where: Base-Base interactions energy: -1203.969 where: short stacking energy: -524.144 Base-Backbone interact. energy: 1.023 local terms energy: -598.623286 where: bonds (distance) C4'-P energy: -119.159 bonds (distance) P-C4' energy: -117.697 flat angles C4'-P-C4' energy: -137.616 flat angles P-C4'-P energy: -88.322 tors. eta vs tors. theta energy: -135.830 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1627.562227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.562227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.242223 (E_RNA) where: Base-Base interactions energy: -1026.559 where: short stacking energy: -475.800 Base-Backbone interact. energy: -2.508 local terms energy: -604.175988 where: bonds (distance) C4'-P energy: -137.582 bonds (distance) P-C4' energy: -129.349 flat angles C4'-P-C4' energy: -126.803 flat angles P-C4'-P energy: -88.495 tors. eta vs tors. theta energy: -121.947 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1552.648677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.648677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.792563 (E_RNA) where: Base-Base interactions energy: -1013.494 where: short stacking energy: -441.159 Base-Backbone interact. energy: 1.545 local terms energy: -545.843864 where: bonds (distance) C4'-P energy: -101.105 bonds (distance) P-C4' energy: -107.976 flat angles C4'-P-C4' energy: -125.424 flat angles P-C4'-P energy: -99.430 tors. eta vs tors. theta energy: -111.908 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1432.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.682073 (E_RNA) where: Base-Base interactions energy: -938.507 where: short stacking energy: -372.932 Base-Backbone interact. energy: -4.356 local terms energy: -500.818608 where: bonds (distance) C4'-P energy: -110.543 bonds (distance) P-C4' energy: -115.640 flat angles C4'-P-C4' energy: -116.804 flat angles P-C4'-P energy: -74.039 tors. eta vs tors. theta energy: -83.792 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1337.004512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.004512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.591186 (E_RNA) where: Base-Base interactions energy: -872.030 where: short stacking energy: -362.339 Base-Backbone interact. energy: -3.656 local terms energy: -473.904799 where: bonds (distance) C4'-P energy: -125.501 bonds (distance) P-C4' energy: -96.249 flat angles C4'-P-C4' energy: -111.394 flat angles P-C4'-P energy: -61.221 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 12.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1273.656218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.656218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.142814 (E_RNA) where: Base-Base interactions energy: -855.982 where: short stacking energy: -372.460 Base-Backbone interact. energy: 4.870 local terms energy: -433.030718 where: bonds (distance) C4'-P energy: -108.724 bonds (distance) P-C4' energy: -95.025 flat angles C4'-P-C4' energy: -100.671 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2248.221757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.221757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.836504 (E_RNA) where: Base-Base interactions energy: -1501.807 where: short stacking energy: -678.024 Base-Backbone interact. energy: -2.412 local terms energy: -755.617978 where: bonds (distance) C4'-P energy: -129.999 bonds (distance) P-C4' energy: -142.855 flat angles C4'-P-C4' energy: -165.127 flat angles P-C4'-P energy: -105.609 tors. eta vs tors. theta energy: -212.027 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2098.041754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.041754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.307248 (E_RNA) where: Base-Base interactions energy: -1405.669 where: short stacking energy: -602.983 Base-Backbone interact. energy: -3.153 local terms energy: -703.486131 where: bonds (distance) C4'-P energy: -134.512 bonds (distance) P-C4' energy: -138.836 flat angles C4'-P-C4' energy: -151.696 flat angles P-C4'-P energy: -97.458 tors. eta vs tors. theta energy: -180.985 Dist. restrs. and SS energy: 14.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1988.557701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.557701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.127669 (E_RNA) where: Base-Base interactions energy: -1331.096 where: short stacking energy: -596.630 Base-Backbone interact. energy: -2.568 local terms energy: -660.463856 where: bonds (distance) C4'-P energy: -116.503 bonds (distance) P-C4' energy: -132.030 flat angles C4'-P-C4' energy: -135.252 flat angles P-C4'-P energy: -99.312 tors. eta vs tors. theta energy: -177.367 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1967.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.131828 (E_RNA) where: Base-Base interactions energy: -1292.701 where: short stacking energy: -583.286 Base-Backbone interact. energy: -4.257 local terms energy: -673.173721 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -137.280 flat angles C4'-P-C4' energy: -143.785 flat angles P-C4'-P energy: -92.033 tors. eta vs tors. theta energy: -172.843 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1763.845733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.845733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.459391 (E_RNA) where: Base-Base interactions energy: -1159.282 where: short stacking energy: -479.488 Base-Backbone interact. energy: -3.089 local terms energy: -608.088964 where: bonds (distance) C4'-P energy: -129.076 bonds (distance) P-C4' energy: -127.659 flat angles C4'-P-C4' energy: -144.276 flat angles P-C4'-P energy: -73.123 tors. eta vs tors. theta energy: -133.955 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1656.730737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.730737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.206210 (E_RNA) where: Base-Base interactions energy: -1091.741 where: short stacking energy: -474.716 Base-Backbone interact. energy: 1.941 local terms energy: -568.405811 where: bonds (distance) C4'-P energy: -134.405 bonds (distance) P-C4' energy: -108.439 flat angles C4'-P-C4' energy: -124.387 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -124.190 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1553.643853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.643853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.910387 (E_RNA) where: Base-Base interactions energy: -1009.754 where: short stacking energy: -437.644 Base-Backbone interact. energy: 3.221 local terms energy: -553.377132 where: bonds (distance) C4'-P energy: -123.576 bonds (distance) P-C4' energy: -121.427 flat angles C4'-P-C4' energy: -124.636 flat angles P-C4'-P energy: -71.041 tors. eta vs tors. theta energy: -112.697 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1420.591808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.591808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.481157 (E_RNA) where: Base-Base interactions energy: -930.380 where: short stacking energy: -399.439 Base-Backbone interact. energy: -5.839 local terms energy: -489.262512 where: bonds (distance) C4'-P energy: -95.758 bonds (distance) P-C4' energy: -91.417 flat angles C4'-P-C4' energy: -122.575 flat angles P-C4'-P energy: -75.697 tors. eta vs tors. theta energy: -103.816 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1363.064438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.064438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.179920 (E_RNA) where: Base-Base interactions energy: -872.146 where: short stacking energy: -379.169 Base-Backbone interact. energy: -1.129 local terms energy: -502.905215 where: bonds (distance) C4'-P energy: -115.010 bonds (distance) P-C4' energy: -103.954 flat angles C4'-P-C4' energy: -133.657 flat angles P-C4'-P energy: -71.655 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1291.664746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.664746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.681788 (E_RNA) where: Base-Base interactions energy: -841.881 where: short stacking energy: -373.815 Base-Backbone interact. energy: -0.927 local terms energy: -458.873970 where: bonds (distance) C4'-P energy: -76.271 bonds (distance) P-C4' energy: -113.935 flat angles C4'-P-C4' energy: -112.659 flat angles P-C4'-P energy: -74.911 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2238.666667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.666667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.471941 (E_RNA) where: Base-Base interactions energy: -1522.813 where: short stacking energy: -671.991 Base-Backbone interact. energy: -2.291 local terms energy: -726.367892 where: bonds (distance) C4'-P energy: -128.892 bonds (distance) P-C4' energy: -139.048 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -98.792 tors. eta vs tors. theta energy: -200.673 Dist. restrs. and SS energy: 12.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2090.707585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.707585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.523934 (E_RNA) where: Base-Base interactions energy: -1403.504 where: short stacking energy: -621.407 Base-Backbone interact. energy: 1.939 local terms energy: -699.959036 where: bonds (distance) C4'-P energy: -130.052 bonds (distance) P-C4' energy: -133.886 flat angles C4'-P-C4' energy: -142.069 flat angles P-C4'-P energy: -99.581 tors. eta vs tors. theta energy: -194.371 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2053.492360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.492360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.721387 (E_RNA) where: Base-Base interactions energy: -1355.313 where: short stacking energy: -612.910 Base-Backbone interact. energy: 0.527 local terms energy: -699.935369 where: bonds (distance) C4'-P energy: -120.981 bonds (distance) P-C4' energy: -141.591 flat angles C4'-P-C4' energy: -159.325 flat angles P-C4'-P energy: -100.869 tors. eta vs tors. theta energy: -177.169 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1912.599084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.599084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.755227 (E_RNA) where: Base-Base interactions energy: -1272.302 where: short stacking energy: -547.539 Base-Backbone interact. energy: -1.355 local terms energy: -647.098484 where: bonds (distance) C4'-P energy: -109.899 bonds (distance) P-C4' energy: -138.992 flat angles C4'-P-C4' energy: -151.572 flat angles P-C4'-P energy: -83.117 tors. eta vs tors. theta energy: -163.519 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1818.564235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.564235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.087578 (E_RNA) where: Base-Base interactions energy: -1221.122 where: short stacking energy: -487.174 Base-Backbone interact. energy: -2.917 local terms energy: -609.048406 where: bonds (distance) C4'-P energy: -132.851 bonds (distance) P-C4' energy: -133.008 flat angles C4'-P-C4' energy: -140.999 flat angles P-C4'-P energy: -69.566 tors. eta vs tors. theta energy: -132.625 Dist. restrs. and SS energy: 14.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1622.641388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.641388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.099986 (E_RNA) where: Base-Base interactions energy: -1080.888 where: short stacking energy: -458.057 Base-Backbone interact. energy: 3.761 local terms energy: -546.972552 where: bonds (distance) C4'-P energy: -135.440 bonds (distance) P-C4' energy: -98.533 flat angles C4'-P-C4' energy: -129.859 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -110.753 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1526.501212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.501212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.155009 (E_RNA) where: Base-Base interactions energy: -1000.733 where: short stacking energy: -430.563 Base-Backbone interact. energy: 1.891 local terms energy: -533.313138 where: bonds (distance) C4'-P energy: -126.256 bonds (distance) P-C4' energy: -101.156 flat angles C4'-P-C4' energy: -109.876 flat angles P-C4'-P energy: -100.549 tors. eta vs tors. theta energy: -95.477 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1417.761469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.761469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.790842 (E_RNA) where: Base-Base interactions energy: -930.791 where: short stacking energy: -398.552 Base-Backbone interact. energy: 0.621 local terms energy: -498.621179 where: bonds (distance) C4'-P energy: -102.134 bonds (distance) P-C4' energy: -113.364 flat angles C4'-P-C4' energy: -117.190 flat angles P-C4'-P energy: -79.240 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1394.321410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.321410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.472142 (E_RNA) where: Base-Base interactions energy: -906.230 where: short stacking energy: -402.396 Base-Backbone interact. energy: -0.381 local terms energy: -498.860638 where: bonds (distance) C4'-P energy: -100.468 bonds (distance) P-C4' energy: -113.708 flat angles C4'-P-C4' energy: -117.691 flat angles P-C4'-P energy: -79.222 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1265.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.116591 (E_RNA) where: Base-Base interactions energy: -823.616 where: short stacking energy: -354.364 Base-Backbone interact. energy: 3.579 local terms energy: -459.079278 where: bonds (distance) C4'-P energy: -95.793 bonds (distance) P-C4' energy: -116.893 flat angles C4'-P-C4' energy: -114.006 flat angles P-C4'-P energy: -69.656 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2261.539670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.539670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.625882 (E_RNA) where: Base-Base interactions energy: -1509.615 where: short stacking energy: -677.752 Base-Backbone interact. energy: 3.428 local terms energy: -765.438995 where: bonds (distance) C4'-P energy: -138.257 bonds (distance) P-C4' energy: -142.152 flat angles C4'-P-C4' energy: -166.774 flat angles P-C4'-P energy: -107.925 tors. eta vs tors. theta energy: -210.331 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2082.808993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.808993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.503814 (E_RNA) where: Base-Base interactions energy: -1386.699 where: short stacking energy: -624.683 Base-Backbone interact. energy: -3.434 local terms energy: -694.370784 where: bonds (distance) C4'-P energy: -138.187 bonds (distance) P-C4' energy: -141.971 flat angles C4'-P-C4' energy: -140.716 flat angles P-C4'-P energy: -95.191 tors. eta vs tors. theta energy: -178.306 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2040.919247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.919247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.467820 (E_RNA) where: Base-Base interactions energy: -1346.678 where: short stacking energy: -596.939 Base-Backbone interact. energy: -3.603 local terms energy: -703.187320 where: bonds (distance) C4'-P energy: -144.610 bonds (distance) P-C4' energy: -134.113 flat angles C4'-P-C4' energy: -133.622 flat angles P-C4'-P energy: -100.549 tors. eta vs tors. theta energy: -190.293 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1873.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.341052 (E_RNA) where: Base-Base interactions energy: -1241.377 where: short stacking energy: -552.376 Base-Backbone interact. energy: -0.400 local terms energy: -636.564018 where: bonds (distance) C4'-P energy: -129.823 bonds (distance) P-C4' energy: -125.568 flat angles C4'-P-C4' energy: -145.652 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -155.220 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1761.408469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.408469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.242305 (E_RNA) where: Base-Base interactions energy: -1172.413 where: short stacking energy: -534.440 Base-Backbone interact. energy: 2.712 local terms energy: -607.541367 where: bonds (distance) C4'-P energy: -116.954 bonds (distance) P-C4' energy: -124.496 flat angles C4'-P-C4' energy: -129.506 flat angles P-C4'-P energy: -98.334 tors. eta vs tors. theta energy: -138.253 Dist. restrs. and SS energy: 15.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1649.840412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.840412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.837387 (E_RNA) where: Base-Base interactions energy: -1068.950 where: short stacking energy: -465.405 Base-Backbone interact. energy: -1.369 local terms energy: -581.517998 where: bonds (distance) C4'-P energy: -111.140 bonds (distance) P-C4' energy: -137.191 flat angles C4'-P-C4' energy: -138.939 flat angles P-C4'-P energy: -84.678 tors. eta vs tors. theta energy: -109.569 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1548.581012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.581012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.313605 (E_RNA) where: Base-Base interactions energy: -991.907 where: short stacking energy: -443.994 Base-Backbone interact. energy: -2.323 local terms energy: -558.083340 where: bonds (distance) C4'-P energy: -120.993 bonds (distance) P-C4' energy: -129.868 flat angles C4'-P-C4' energy: -134.172 flat angles P-C4'-P energy: -70.943 tors. eta vs tors. theta energy: -102.107 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1421.917906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.917906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.327145 (E_RNA) where: Base-Base interactions energy: -931.350 where: short stacking energy: -390.912 Base-Backbone interact. energy: -1.883 local terms energy: -498.094805 where: bonds (distance) C4'-P energy: -125.991 bonds (distance) P-C4' energy: -120.872 flat angles C4'-P-C4' energy: -95.938 flat angles P-C4'-P energy: -60.254 tors. eta vs tors. theta energy: -95.040 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1339.907193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.907193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.086830 (E_RNA) where: Base-Base interactions energy: -878.328 where: short stacking energy: -371.059 Base-Backbone interact. energy: -1.432 local terms energy: -471.326816 where: bonds (distance) C4'-P energy: -120.606 bonds (distance) P-C4' energy: -93.454 flat angles C4'-P-C4' energy: -106.169 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -90.059 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1273.369611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.369611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.112359 (E_RNA) where: Base-Base interactions energy: -794.047 where: short stacking energy: -322.578 Base-Backbone interact. energy: 3.181 local terms energy: -495.246845 where: bonds (distance) C4'-P energy: -89.991 bonds (distance) P-C4' energy: -119.417 flat angles C4'-P-C4' energy: -137.180 flat angles P-C4'-P energy: -67.881 tors. eta vs tors. theta energy: -80.778 Dist. restrs. and SS energy: 12.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2265.800446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.800446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.239973 (E_RNA) where: Base-Base interactions energy: -1490.756 where: short stacking energy: -674.081 Base-Backbone interact. energy: -2.934 local terms energy: -784.549957 where: bonds (distance) C4'-P energy: -137.095 bonds (distance) P-C4' energy: -157.306 flat angles C4'-P-C4' energy: -165.474 flat angles P-C4'-P energy: -111.329 tors. eta vs tors. theta energy: -213.345 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2076.320868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.320868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.455857 (E_RNA) where: Base-Base interactions energy: -1369.422 where: short stacking energy: -607.320 Base-Backbone interact. energy: -1.058 local terms energy: -707.976322 where: bonds (distance) C4'-P energy: -143.166 bonds (distance) P-C4' energy: -126.913 flat angles C4'-P-C4' energy: -158.889 flat angles P-C4'-P energy: -104.068 tors. eta vs tors. theta energy: -174.940 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2042.581535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.581535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.768982 (E_RNA) where: Base-Base interactions energy: -1375.267 where: short stacking energy: -559.830 Base-Backbone interact. energy: -2.855 local terms energy: -675.647017 where: bonds (distance) C4'-P energy: -147.352 bonds (distance) P-C4' energy: -141.932 flat angles C4'-P-C4' energy: -144.634 flat angles P-C4'-P energy: -80.426 tors. eta vs tors. theta energy: -161.303 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1879.211421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.211421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.257812 (E_RNA) where: Base-Base interactions energy: -1248.939 where: short stacking energy: -545.704 Base-Backbone interact. energy: -2.459 local terms energy: -633.859836 where: bonds (distance) C4'-P energy: -123.008 bonds (distance) P-C4' energy: -122.271 flat angles C4'-P-C4' energy: -140.263 flat angles P-C4'-P energy: -94.118 tors. eta vs tors. theta energy: -154.200 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1726.309213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.309213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.291547 (E_RNA) where: Base-Base interactions energy: -1144.165 where: short stacking energy: -485.941 Base-Backbone interact. energy: -4.000 local terms energy: -596.127156 where: bonds (distance) C4'-P energy: -124.978 bonds (distance) P-C4' energy: -128.688 flat angles C4'-P-C4' energy: -135.995 flat angles P-C4'-P energy: -71.068 tors. eta vs tors. theta energy: -135.399 Dist. restrs. and SS energy: 17.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1641.580781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.580781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.991517 (E_RNA) where: Base-Base interactions energy: -1072.026 where: short stacking energy: -471.264 Base-Backbone interact. energy: 0.829 local terms energy: -571.794632 where: bonds (distance) C4'-P energy: -117.713 bonds (distance) P-C4' energy: -125.461 flat angles C4'-P-C4' energy: -134.119 flat angles P-C4'-P energy: -76.043 tors. eta vs tors. theta energy: -118.458 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1613.440686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.440686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.748052 (E_RNA) where: Base-Base interactions energy: -1044.733 where: short stacking energy: -458.533 Base-Backbone interact. energy: 1.972 local terms energy: -574.987873 where: bonds (distance) C4'-P energy: -116.755 bonds (distance) P-C4' energy: -122.480 flat angles C4'-P-C4' energy: -129.167 flat angles P-C4'-P energy: -85.885 tors. eta vs tors. theta energy: -120.700 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1412.567284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.238461 (E_RNA) where: Base-Base interactions energy: -912.903 where: short stacking energy: -391.254 Base-Backbone interact. energy: 0.191 local terms energy: -511.526254 where: bonds (distance) C4'-P energy: -101.592 bonds (distance) P-C4' energy: -109.455 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -80.348 tors. eta vs tors. theta energy: -108.146 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1387.242603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.242603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.890899 (E_RNA) where: Base-Base interactions energy: -881.516 where: short stacking energy: -397.433 Base-Backbone interact. energy: -1.374 local terms energy: -518.000407 where: bonds (distance) C4'-P energy: -123.327 bonds (distance) P-C4' energy: -126.680 flat angles C4'-P-C4' energy: -100.444 flat angles P-C4'-P energy: -70.387 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: 13.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1339.392271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.392271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.872116 (E_RNA) where: Base-Base interactions energy: -833.703 where: short stacking energy: -331.861 Base-Backbone interact. energy: 3.984 local terms energy: -520.153146 where: bonds (distance) C4'-P energy: -123.762 bonds (distance) P-C4' energy: -143.732 flat angles C4'-P-C4' energy: -106.590 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2285.227840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.227840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.261837 (E_RNA) where: Base-Base interactions energy: -1520.652 where: short stacking energy: -673.443 Base-Backbone interact. energy: -1.778 local terms energy: -772.832033 where: bonds (distance) C4'-P energy: -159.169 bonds (distance) P-C4' energy: -139.948 flat angles C4'-P-C4' energy: -154.437 flat angles P-C4'-P energy: -98.876 tors. eta vs tors. theta energy: -220.403 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2136.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.582826 (E_RNA) where: Base-Base interactions energy: -1427.111 where: short stacking energy: -627.265 Base-Backbone interact. energy: -4.277 local terms energy: -706.194812 where: bonds (distance) C4'-P energy: -145.478 bonds (distance) P-C4' energy: -123.364 flat angles C4'-P-C4' energy: -150.987 flat angles P-C4'-P energy: -105.302 tors. eta vs tors. theta energy: -181.064 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2032.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.388820 (E_RNA) where: Base-Base interactions energy: -1371.574 where: short stacking energy: -561.712 Base-Backbone interact. energy: -4.620 local terms energy: -668.195298 where: bonds (distance) C4'-P energy: -138.717 bonds (distance) P-C4' energy: -142.502 flat angles C4'-P-C4' energy: -147.627 flat angles P-C4'-P energy: -83.040 tors. eta vs tors. theta energy: -156.309 Dist. restrs. and SS energy: 11.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1864.866667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.431575 (E_RNA) where: Base-Base interactions energy: -1231.133 where: short stacking energy: -576.427 Base-Backbone interact. energy: -4.118 local terms energy: -645.180840 where: bonds (distance) C4'-P energy: -137.539 bonds (distance) P-C4' energy: -123.150 flat angles C4'-P-C4' energy: -136.250 flat angles P-C4'-P energy: -80.250 tors. eta vs tors. theta energy: -167.991 Dist. restrs. and SS energy: 15.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1867.106451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.106451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.586771 (E_RNA) where: Base-Base interactions energy: -1235.668 where: short stacking energy: -517.105 Base-Backbone interact. energy: 2.404 local terms energy: -639.322986 where: bonds (distance) C4'-P energy: -117.804 bonds (distance) P-C4' energy: -124.419 flat angles C4'-P-C4' energy: -146.510 flat angles P-C4'-P energy: -90.836 tors. eta vs tors. theta energy: -159.755 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1615.208858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.208858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.591851 (E_RNA) where: Base-Base interactions energy: -1057.897 where: short stacking energy: -471.559 Base-Backbone interact. energy: -3.509 local terms energy: -558.185503 where: bonds (distance) C4'-P energy: -122.133 bonds (distance) P-C4' energy: -119.253 flat angles C4'-P-C4' energy: -117.877 flat angles P-C4'-P energy: -83.931 tors. eta vs tors. theta energy: -114.991 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1474.783214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.783214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.897007 (E_RNA) where: Base-Base interactions energy: -934.442 where: short stacking energy: -413.575 Base-Backbone interact. energy: 3.220 local terms energy: -548.674538 where: bonds (distance) C4'-P energy: -131.175 bonds (distance) P-C4' energy: -127.490 flat angles C4'-P-C4' energy: -121.963 flat angles P-C4'-P energy: -73.028 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1464.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.045023 (E_RNA) where: Base-Base interactions energy: -942.853 where: short stacking energy: -406.933 Base-Backbone interact. energy: -0.704 local terms energy: -532.487654 where: bonds (distance) C4'-P energy: -101.006 bonds (distance) P-C4' energy: -111.258 flat angles C4'-P-C4' energy: -133.375 flat angles P-C4'-P energy: -81.981 tors. eta vs tors. theta energy: -104.868 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1385.229799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.229799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.087651 (E_RNA) where: Base-Base interactions energy: -916.583 where: short stacking energy: -400.575 Base-Backbone interact. energy: -2.500 local terms energy: -486.003862 where: bonds (distance) C4'-P energy: -94.792 bonds (distance) P-C4' energy: -112.703 flat angles C4'-P-C4' energy: -109.495 flat angles P-C4'-P energy: -78.729 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: 19.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1324.629112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.629112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.428256 (E_RNA) where: Base-Base interactions energy: -862.545 where: short stacking energy: -379.869 Base-Backbone interact. energy: -1.942 local terms energy: -470.940675 where: bonds (distance) C4'-P energy: -71.949 bonds (distance) P-C4' energy: -108.730 flat angles C4'-P-C4' energy: -130.864 flat angles P-C4'-P energy: -66.699 tors. eta vs tors. theta energy: -92.699 Dist. restrs. and SS energy: 10.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2245.491194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.491194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.808134 (E_RNA) where: Base-Base interactions energy: -1494.716 where: short stacking energy: -681.893 Base-Backbone interact. energy: -2.650 local terms energy: -756.442388 where: bonds (distance) C4'-P energy: -126.922 bonds (distance) P-C4' energy: -145.642 flat angles C4'-P-C4' energy: -151.568 flat angles P-C4'-P energy: -119.344 tors. eta vs tors. theta energy: -212.967 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2113.732700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.732700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.312602 (E_RNA) where: Base-Base interactions energy: -1421.929 where: short stacking energy: -633.774 Base-Backbone interact. energy: -2.600 local terms energy: -691.783557 where: bonds (distance) C4'-P energy: -127.313 bonds (distance) P-C4' energy: -131.570 flat angles C4'-P-C4' energy: -153.502 flat angles P-C4'-P energy: -89.712 tors. eta vs tors. theta energy: -189.686 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1995.558309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.558309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.527151 (E_RNA) where: Base-Base interactions energy: -1329.384 where: short stacking energy: -574.584 Base-Backbone interact. energy: -2.307 local terms energy: -675.835934 where: bonds (distance) C4'-P energy: -130.872 bonds (distance) P-C4' energy: -150.782 flat angles C4'-P-C4' energy: -129.692 flat angles P-C4'-P energy: -102.347 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1889.543108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.543108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.642568 (E_RNA) where: Base-Base interactions energy: -1216.070 where: short stacking energy: -538.735 Base-Backbone interact. energy: -2.037 local terms energy: -681.535321 where: bonds (distance) C4'-P energy: -137.147 bonds (distance) P-C4' energy: -135.526 flat angles C4'-P-C4' energy: -141.643 flat angles P-C4'-P energy: -100.117 tors. eta vs tors. theta energy: -167.103 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1903.256323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.256323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.793322 (E_RNA) where: Base-Base interactions energy: -1253.171 where: short stacking energy: -557.434 Base-Backbone interact. energy: -1.473 local terms energy: -656.149067 where: bonds (distance) C4'-P energy: -132.105 bonds (distance) P-C4' energy: -129.342 flat angles C4'-P-C4' energy: -140.761 flat angles P-C4'-P energy: -85.723 tors. eta vs tors. theta energy: -168.218 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1658.985817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.985817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.667592 (E_RNA) where: Base-Base interactions energy: -1061.833 where: short stacking energy: -483.522 Base-Backbone interact. energy: 1.585 local terms energy: -604.419800 where: bonds (distance) C4'-P energy: -134.897 bonds (distance) P-C4' energy: -129.858 flat angles C4'-P-C4' energy: -121.172 flat angles P-C4'-P energy: -79.404 tors. eta vs tors. theta energy: -139.089 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1489.523606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.523606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.200525 (E_RNA) where: Base-Base interactions energy: -986.789 where: short stacking energy: -432.604 Base-Backbone interact. energy: 5.847 local terms energy: -514.258712 where: bonds (distance) C4'-P energy: -110.293 bonds (distance) P-C4' energy: -105.352 flat angles C4'-P-C4' energy: -126.261 flat angles P-C4'-P energy: -79.610 tors. eta vs tors. theta energy: -92.743 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1423.529580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.529580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.458427 (E_RNA) where: Base-Base interactions energy: -912.745 where: short stacking energy: -401.172 Base-Backbone interact. energy: -3.995 local terms energy: -522.718228 where: bonds (distance) C4'-P energy: -112.598 bonds (distance) P-C4' energy: -118.264 flat angles C4'-P-C4' energy: -118.539 flat angles P-C4'-P energy: -74.499 tors. eta vs tors. theta energy: -98.819 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1281.946670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.946670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.375985 (E_RNA) where: Base-Base interactions energy: -780.589 where: short stacking energy: -343.102 Base-Backbone interact. energy: -1.817 local terms energy: -512.970644 where: bonds (distance) C4'-P energy: -105.231 bonds (distance) P-C4' energy: -114.938 flat angles C4'-P-C4' energy: -119.015 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: 13.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1200.788838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.788838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.142762 (E_RNA) where: Base-Base interactions energy: -783.123 where: short stacking energy: -324.410 Base-Backbone interact. energy: -0.905 local terms energy: -433.114689 where: bonds (distance) C4'-P energy: -75.097 bonds (distance) P-C4' energy: -124.558 flat angles C4'-P-C4' energy: -97.780 flat angles P-C4'-P energy: -71.736 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2226.442232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.442232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.197028 (E_RNA) where: Base-Base interactions energy: -1486.257 where: short stacking energy: -682.919 Base-Backbone interact. energy: -0.418 local terms energy: -759.522446 where: bonds (distance) C4'-P energy: -138.662 bonds (distance) P-C4' energy: -136.784 flat angles C4'-P-C4' energy: -159.645 flat angles P-C4'-P energy: -115.720 tors. eta vs tors. theta energy: -208.712 Dist. restrs. and SS energy: 19.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2125.235891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.235891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.436620 (E_RNA) where: Base-Base interactions energy: -1421.463 where: short stacking energy: -609.090 Base-Backbone interact. energy: -3.301 local terms energy: -701.673075 where: bonds (distance) C4'-P energy: -143.630 bonds (distance) P-C4' energy: -141.791 flat angles C4'-P-C4' energy: -142.760 flat angles P-C4'-P energy: -90.507 tors. eta vs tors. theta energy: -182.986 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2010.244088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.244088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.690841 (E_RNA) where: Base-Base interactions energy: -1340.994 where: short stacking energy: -576.366 Base-Backbone interact. energy: -4.807 local terms energy: -675.890077 where: bonds (distance) C4'-P energy: -124.246 bonds (distance) P-C4' energy: -127.805 flat angles C4'-P-C4' energy: -147.675 flat angles P-C4'-P energy: -101.786 tors. eta vs tors. theta energy: -174.378 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1919.603879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.603879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.812154 (E_RNA) where: Base-Base interactions energy: -1282.102 where: short stacking energy: -584.274 Base-Backbone interact. energy: -4.366 local terms energy: -642.343540 where: bonds (distance) C4'-P energy: -131.218 bonds (distance) P-C4' energy: -126.597 flat angles C4'-P-C4' energy: -134.238 flat angles P-C4'-P energy: -89.206 tors. eta vs tors. theta energy: -161.085 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1825.990639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.990639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.709739 (E_RNA) where: Base-Base interactions energy: -1207.723 where: short stacking energy: -550.153 Base-Backbone interact. energy: -0.604 local terms energy: -627.382916 where: bonds (distance) C4'-P energy: -119.642 bonds (distance) P-C4' energy: -111.810 flat angles C4'-P-C4' energy: -130.738 flat angles P-C4'-P energy: -105.163 tors. eta vs tors. theta energy: -160.030 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1727.560388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.560388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.672835 (E_RNA) where: Base-Base interactions energy: -1153.680 where: short stacking energy: -509.309 Base-Backbone interact. energy: -2.820 local terms energy: -579.172765 where: bonds (distance) C4'-P energy: -105.871 bonds (distance) P-C4' energy: -121.103 flat angles C4'-P-C4' energy: -134.700 flat angles P-C4'-P energy: -83.281 tors. eta vs tors. theta energy: -134.218 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1505.175144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.175144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.551165 (E_RNA) where: Base-Base interactions energy: -971.166 where: short stacking energy: -411.844 Base-Backbone interact. energy: -1.731 local terms energy: -540.654002 where: bonds (distance) C4'-P energy: -111.462 bonds (distance) P-C4' energy: -106.852 flat angles C4'-P-C4' energy: -123.565 flat angles P-C4'-P energy: -77.949 tors. eta vs tors. theta energy: -120.825 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1436.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.655526 (E_RNA) where: Base-Base interactions energy: -928.142 where: short stacking energy: -431.626 Base-Backbone interact. energy: -2.538 local terms energy: -518.975220 where: bonds (distance) C4'-P energy: -108.134 bonds (distance) P-C4' energy: -133.779 flat angles C4'-P-C4' energy: -98.170 flat angles P-C4'-P energy: -67.288 tors. eta vs tors. theta energy: -111.604 Dist. restrs. and SS energy: 13.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1359.270836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.270836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.706861 (E_RNA) where: Base-Base interactions energy: -903.062 where: short stacking energy: -387.432 Base-Backbone interact. energy: -0.303 local terms energy: -465.341878 where: bonds (distance) C4'-P energy: -100.977 bonds (distance) P-C4' energy: -114.806 flat angles C4'-P-C4' energy: -113.416 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1224.475920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.475920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.906243 (E_RNA) where: Base-Base interactions energy: -816.664 where: short stacking energy: -353.796 Base-Backbone interact. energy: -1.937 local terms energy: -415.305533 where: bonds (distance) C4'-P energy: -98.524 bonds (distance) P-C4' energy: -107.169 flat angles C4'-P-C4' energy: -98.962 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2277.090407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.090407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.004619 (E_RNA) where: Base-Base interactions energy: -1542.528 where: short stacking energy: -698.485 Base-Backbone interact. energy: 1.544 local terms energy: -756.020505 where: bonds (distance) C4'-P energy: -143.471 bonds (distance) P-C4' energy: -126.708 flat angles C4'-P-C4' energy: -168.199 flat angles P-C4'-P energy: -103.882 tors. eta vs tors. theta energy: -213.761 Dist. restrs. and SS energy: 19.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2136.009353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.009353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.987358 (E_RNA) where: Base-Base interactions energy: -1407.861 where: short stacking energy: -646.647 Base-Backbone interact. energy: -2.974 local terms energy: -727.152212 where: bonds (distance) C4'-P energy: -138.513 bonds (distance) P-C4' energy: -140.686 flat angles C4'-P-C4' energy: -155.648 flat angles P-C4'-P energy: -100.814 tors. eta vs tors. theta energy: -191.491 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1998.343026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.343026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.779118 (E_RNA) where: Base-Base interactions energy: -1365.265 where: short stacking energy: -561.393 Base-Backbone interact. energy: -4.880 local terms energy: -643.633602 where: bonds (distance) C4'-P energy: -122.049 bonds (distance) P-C4' energy: -124.513 flat angles C4'-P-C4' energy: -136.354 flat angles P-C4'-P energy: -98.118 tors. eta vs tors. theta energy: -162.599 Dist. restrs. and SS energy: 15.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1937.495116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.495116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.623848 (E_RNA) where: Base-Base interactions energy: -1299.679 where: short stacking energy: -578.543 Base-Backbone interact. energy: 0.178 local terms energy: -650.123528 where: bonds (distance) C4'-P energy: -120.894 bonds (distance) P-C4' energy: -130.689 flat angles C4'-P-C4' energy: -141.398 flat angles P-C4'-P energy: -84.147 tors. eta vs tors. theta energy: -172.996 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1708.786056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.786056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.001972 (E_RNA) where: Base-Base interactions energy: -1149.284 where: short stacking energy: -493.694 Base-Backbone interact. energy: -2.417 local terms energy: -567.301214 where: bonds (distance) C4'-P energy: -126.629 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -118.211 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -132.546 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1746.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.938931 (E_RNA) where: Base-Base interactions energy: -1175.244 where: short stacking energy: -506.499 Base-Backbone interact. energy: 2.556 local terms energy: -579.250418 where: bonds (distance) C4'-P energy: -109.075 bonds (distance) P-C4' energy: -128.723 flat angles C4'-P-C4' energy: -142.898 flat angles P-C4'-P energy: -71.956 tors. eta vs tors. theta energy: -126.599 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1512.887307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.887307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.284929 (E_RNA) where: Base-Base interactions energy: -943.833 where: short stacking energy: -436.516 Base-Backbone interact. energy: -0.307 local terms energy: -581.144425 where: bonds (distance) C4'-P energy: -118.986 bonds (distance) P-C4' energy: -141.129 flat angles C4'-P-C4' energy: -118.154 flat angles P-C4'-P energy: -91.418 tors. eta vs tors. theta energy: -111.458 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1420.424393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.424393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.292535 (E_RNA) where: Base-Base interactions energy: -917.644 where: short stacking energy: -380.369 Base-Backbone interact. energy: -0.951 local terms energy: -503.696839 where: bonds (distance) C4'-P energy: -99.794 bonds (distance) P-C4' energy: -124.950 flat angles C4'-P-C4' energy: -135.287 flat angles P-C4'-P energy: -82.918 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1322.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.609545 (E_RNA) where: Base-Base interactions energy: -846.323 where: short stacking energy: -362.860 Base-Backbone interact. energy: -1.571 local terms energy: -482.714786 where: bonds (distance) C4'-P energy: -111.748 bonds (distance) P-C4' energy: -100.601 flat angles C4'-P-C4' energy: -100.213 flat angles P-C4'-P energy: -70.736 tors. eta vs tors. theta energy: -99.417 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1206.303373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.303373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.054304 (E_RNA) where: Base-Base interactions energy: -785.219 where: short stacking energy: -320.543 Base-Backbone interact. energy: 2.587 local terms energy: -437.422958 where: bonds (distance) C4'-P energy: -100.157 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -108.184 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 13.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2270.628058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.628058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.959118 (E_RNA) where: Base-Base interactions energy: -1521.401 where: short stacking energy: -671.386 Base-Backbone interact. energy: -3.354 local terms energy: -757.204599 where: bonds (distance) C4'-P energy: -137.515 bonds (distance) P-C4' energy: -135.309 flat angles C4'-P-C4' energy: -151.001 flat angles P-C4'-P energy: -112.988 tors. eta vs tors. theta energy: -220.391 Dist. restrs. and SS energy: 11.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2201.888381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.888381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.193652 (E_RNA) where: Base-Base interactions energy: -1485.991 where: short stacking energy: -646.562 Base-Backbone interact. energy: -3.088 local terms energy: -714.114226 where: bonds (distance) C4'-P energy: -140.899 bonds (distance) P-C4' energy: -146.681 flat angles C4'-P-C4' energy: -144.051 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -193.137 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2027.601289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.601289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.664302 (E_RNA) where: Base-Base interactions energy: -1386.464 where: short stacking energy: -583.487 Base-Backbone interact. energy: -5.959 local terms energy: -649.241675 where: bonds (distance) C4'-P energy: -141.176 bonds (distance) P-C4' energy: -120.786 flat angles C4'-P-C4' energy: -134.928 flat angles P-C4'-P energy: -91.785 tors. eta vs tors. theta energy: -160.567 Dist. restrs. and SS energy: 14.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1910.321673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.321673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.860329 (E_RNA) where: Base-Base interactions energy: -1258.002 where: short stacking energy: -505.454 Base-Backbone interact. energy: -2.022 local terms energy: -663.836989 where: bonds (distance) C4'-P energy: -113.392 bonds (distance) P-C4' energy: -143.086 flat angles C4'-P-C4' energy: -143.905 flat angles P-C4'-P energy: -89.767 tors. eta vs tors. theta energy: -173.686 Dist. restrs. and SS energy: 13.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1711.024731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.024731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.833522 (E_RNA) where: Base-Base interactions energy: -1107.456 where: short stacking energy: -480.990 Base-Backbone interact. energy: -3.368 local terms energy: -611.009374 where: bonds (distance) C4'-P energy: -131.323 bonds (distance) P-C4' energy: -119.563 flat angles C4'-P-C4' energy: -140.290 flat angles P-C4'-P energy: -79.011 tors. eta vs tors. theta energy: -140.822 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1750.688271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.688271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.282159 (E_RNA) where: Base-Base interactions energy: -1151.905 where: short stacking energy: -518.749 Base-Backbone interact. energy: -2.974 local terms energy: -601.403128 where: bonds (distance) C4'-P energy: -120.971 bonds (distance) P-C4' energy: -121.179 flat angles C4'-P-C4' energy: -128.423 flat angles P-C4'-P energy: -85.094 tors. eta vs tors. theta energy: -145.735 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1498.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.026310 (E_RNA) where: Base-Base interactions energy: -958.673 where: short stacking energy: -422.945 Base-Backbone interact. energy: -2.598 local terms energy: -552.755374 where: bonds (distance) C4'-P energy: -123.111 bonds (distance) P-C4' energy: -123.005 flat angles C4'-P-C4' energy: -127.018 flat angles P-C4'-P energy: -84.569 tors. eta vs tors. theta energy: -95.052 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1400.803796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.803796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.138216 (E_RNA) where: Base-Base interactions energy: -891.548 where: short stacking energy: -371.375 Base-Backbone interact. energy: -3.354 local terms energy: -508.236236 where: bonds (distance) C4'-P energy: -106.589 bonds (distance) P-C4' energy: -126.674 flat angles C4'-P-C4' energy: -130.116 flat angles P-C4'-P energy: -71.314 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1278.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.241846 (E_RNA) where: Base-Base interactions energy: -838.548 where: short stacking energy: -337.307 Base-Backbone interact. energy: 1.896 local terms energy: -456.590293 where: bonds (distance) C4'-P energy: -104.055 bonds (distance) P-C4' energy: -99.540 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -65.262 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 14.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1222.582296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.582296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.720159 (E_RNA) where: Base-Base interactions energy: -794.719 where: short stacking energy: -333.608 Base-Backbone interact. energy: 3.828 local terms energy: -444.829223 where: bonds (distance) C4'-P energy: -100.889 bonds (distance) P-C4' energy: -118.119 flat angles C4'-P-C4' energy: -103.951 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2247.520523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.520523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.739827 (E_RNA) where: Base-Base interactions energy: -1507.298 where: short stacking energy: -681.325 Base-Backbone interact. energy: -2.810 local terms energy: -748.632439 where: bonds (distance) C4'-P energy: -144.108 bonds (distance) P-C4' energy: -145.288 flat angles C4'-P-C4' energy: -153.298 flat angles P-C4'-P energy: -102.733 tors. eta vs tors. theta energy: -203.206 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2224.194139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.194139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.259808 (E_RNA) where: Base-Base interactions energy: -1482.961 where: short stacking energy: -663.751 Base-Backbone interact. energy: -6.282 local terms energy: -737.016295 where: bonds (distance) C4'-P energy: -128.854 bonds (distance) P-C4' energy: -145.251 flat angles C4'-P-C4' energy: -153.494 flat angles P-C4'-P energy: -97.049 tors. eta vs tors. theta energy: -212.369 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2028.272457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.272457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.674549 (E_RNA) where: Base-Base interactions energy: -1363.971 where: short stacking energy: -591.495 Base-Backbone interact. energy: -1.520 local terms energy: -676.184086 where: bonds (distance) C4'-P energy: -126.764 bonds (distance) P-C4' energy: -131.225 flat angles C4'-P-C4' energy: -150.552 flat angles P-C4'-P energy: -88.006 tors. eta vs tors. theta energy: -179.637 Dist. restrs. and SS energy: 13.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1929.911897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.911897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.126490 (E_RNA) where: Base-Base interactions energy: -1284.652 where: short stacking energy: -565.168 Base-Backbone interact. energy: 0.482 local terms energy: -659.956539 where: bonds (distance) C4'-P energy: -126.463 bonds (distance) P-C4' energy: -128.669 flat angles C4'-P-C4' energy: -135.570 flat angles P-C4'-P energy: -103.479 tors. eta vs tors. theta energy: -165.775 Dist. restrs. and SS energy: 14.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1843.015234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.015234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.939674 (E_RNA) where: Base-Base interactions energy: -1223.636 where: short stacking energy: -541.151 Base-Backbone interact. energy: -0.371 local terms energy: -625.932117 where: bonds (distance) C4'-P energy: -131.381 bonds (distance) P-C4' energy: -128.681 flat angles C4'-P-C4' energy: -130.695 flat angles P-C4'-P energy: -83.955 tors. eta vs tors. theta energy: -151.220 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1713.124530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.124530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.954451 (E_RNA) where: Base-Base interactions energy: -1135.167 where: short stacking energy: -488.526 Base-Backbone interact. energy: -5.006 local terms energy: -582.781970 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -121.181 flat angles C4'-P-C4' energy: -135.426 flat angles P-C4'-P energy: -82.802 tors. eta vs tors. theta energy: -132.064 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1476.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.983248 (E_RNA) where: Base-Base interactions energy: -943.120 where: short stacking energy: -400.204 Base-Backbone interact. energy: -4.896 local terms energy: -539.967467 where: bonds (distance) C4'-P energy: -109.961 bonds (distance) P-C4' energy: -127.275 flat angles C4'-P-C4' energy: -123.201 flat angles P-C4'-P energy: -78.298 tors. eta vs tors. theta energy: -101.232 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1423.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.794013 (E_RNA) where: Base-Base interactions energy: -921.029 where: short stacking energy: -400.602 Base-Backbone interact. energy: 0.256 local terms energy: -510.021254 where: bonds (distance) C4'-P energy: -105.248 bonds (distance) P-C4' energy: -101.567 flat angles C4'-P-C4' energy: -114.846 flat angles P-C4'-P energy: -96.306 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1342.588094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.588094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.739750 (E_RNA) where: Base-Base interactions energy: -868.831 where: short stacking energy: -375.895 Base-Backbone interact. energy: -2.868 local terms energy: -484.040662 where: bonds (distance) C4'-P energy: -105.270 bonds (distance) P-C4' energy: -112.252 flat angles C4'-P-C4' energy: -107.657 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -91.811 Dist. restrs. and SS energy: 13.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1170.807678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.807678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.479741 (E_RNA) where: Base-Base interactions energy: -771.281 where: short stacking energy: -311.569 Base-Backbone interact. energy: -1.319 local terms energy: -413.879662 where: bonds (distance) C4'-P energy: -100.435 bonds (distance) P-C4' energy: -118.923 flat angles C4'-P-C4' energy: -102.785 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2247.395293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.395293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.335763 (E_RNA) where: Base-Base interactions energy: -1485.501 where: short stacking energy: -670.269 Base-Backbone interact. energy: -2.092 local terms energy: -773.743311 where: bonds (distance) C4'-P energy: -152.024 bonds (distance) P-C4' energy: -149.577 flat angles C4'-P-C4' energy: -167.121 flat angles P-C4'-P energy: -106.190 tors. eta vs tors. theta energy: -198.831 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2223.313130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.313130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.656286 (E_RNA) where: Base-Base interactions energy: -1519.332 where: short stacking energy: -664.071 Base-Backbone interact. energy: -3.348 local terms energy: -702.976284 where: bonds (distance) C4'-P energy: -125.291 bonds (distance) P-C4' energy: -132.155 flat angles C4'-P-C4' energy: -150.863 flat angles P-C4'-P energy: -90.598 tors. eta vs tors. theta energy: -204.069 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2018.591260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.591260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.412171 (E_RNA) where: Base-Base interactions energy: -1340.365 where: short stacking energy: -583.366 Base-Backbone interact. energy: -4.531 local terms energy: -688.516034 where: bonds (distance) C4'-P energy: -142.862 bonds (distance) P-C4' energy: -134.556 flat angles C4'-P-C4' energy: -158.518 flat angles P-C4'-P energy: -85.169 tors. eta vs tors. theta energy: -167.412 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1922.965796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.965796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.831919 (E_RNA) where: Base-Base interactions energy: -1280.320 where: short stacking energy: -541.904 Base-Backbone interact. energy: 0.976 local terms energy: -649.487519 where: bonds (distance) C4'-P energy: -138.816 bonds (distance) P-C4' energy: -140.496 flat angles C4'-P-C4' energy: -127.517 flat angles P-C4'-P energy: -86.374 tors. eta vs tors. theta energy: -156.285 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1851.782506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.782506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.235663 (E_RNA) where: Base-Base interactions energy: -1235.031 where: short stacking energy: -524.336 Base-Backbone interact. energy: 1.383 local terms energy: -623.587772 where: bonds (distance) C4'-P energy: -128.617 bonds (distance) P-C4' energy: -131.915 flat angles C4'-P-C4' energy: -121.518 flat angles P-C4'-P energy: -92.713 tors. eta vs tors. theta energy: -148.825 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1668.653728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.653728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.958363 (E_RNA) where: Base-Base interactions energy: -1046.397 where: short stacking energy: -466.379 Base-Backbone interact. energy: -0.671 local terms energy: -632.890543 where: bonds (distance) C4'-P energy: -133.030 bonds (distance) P-C4' energy: -141.115 flat angles C4'-P-C4' energy: -125.726 flat angles P-C4'-P energy: -90.470 tors. eta vs tors. theta energy: -142.548 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1507.295579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.295579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.112246 (E_RNA) where: Base-Base interactions energy: -986.871 where: short stacking energy: -433.148 Base-Backbone interact. energy: -2.105 local terms energy: -531.135750 where: bonds (distance) C4'-P energy: -109.728 bonds (distance) P-C4' energy: -131.439 flat angles C4'-P-C4' energy: -106.922 flat angles P-C4'-P energy: -86.110 tors. eta vs tors. theta energy: -96.937 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1439.743323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.743323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.664312 (E_RNA) where: Base-Base interactions energy: -910.671 where: short stacking energy: -386.528 Base-Backbone interact. energy: -3.979 local terms energy: -528.014008 where: bonds (distance) C4'-P energy: -102.266 bonds (distance) P-C4' energy: -140.086 flat angles C4'-P-C4' energy: -128.429 flat angles P-C4'-P energy: -75.255 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1319.977746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.977746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.126922 (E_RNA) where: Base-Base interactions energy: -886.311 where: short stacking energy: -360.318 Base-Backbone interact. energy: 0.790 local terms energy: -443.606099 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -112.899 flat angles C4'-P-C4' energy: -116.406 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1186.439477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.439477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.164170 (E_RNA) where: Base-Base interactions energy: -758.254 where: short stacking energy: -321.770 Base-Backbone interact. energy: -1.458 local terms energy: -441.452162 where: bonds (distance) C4'-P energy: -115.379 bonds (distance) P-C4' energy: -110.469 flat angles C4'-P-C4' energy: -101.445 flat angles P-C4'-P energy: -70.078 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 14.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2242.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.382891 (E_RNA) where: Base-Base interactions energy: -1477.600 where: short stacking energy: -681.554 Base-Backbone interact. energy: -2.726 local terms energy: -772.056864 where: bonds (distance) C4'-P energy: -150.555 bonds (distance) P-C4' energy: -146.425 flat angles C4'-P-C4' energy: -161.443 flat angles P-C4'-P energy: -114.435 tors. eta vs tors. theta energy: -199.199 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2214.003647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.003647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.751286 (E_RNA) where: Base-Base interactions energy: -1475.285 where: short stacking energy: -655.813 Base-Backbone interact. energy: -3.295 local terms energy: -738.171014 where: bonds (distance) C4'-P energy: -140.954 bonds (distance) P-C4' energy: -132.173 flat angles C4'-P-C4' energy: -162.196 flat angles P-C4'-P energy: -110.258 tors. eta vs tors. theta energy: -192.590 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2013.770932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.770932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.159892 (E_RNA) where: Base-Base interactions energy: -1362.839 where: short stacking energy: -568.161 Base-Backbone interact. energy: -2.605 local terms energy: -660.716467 where: bonds (distance) C4'-P energy: -128.258 bonds (distance) P-C4' energy: -120.371 flat angles C4'-P-C4' energy: -153.499 flat angles P-C4'-P energy: -100.752 tors. eta vs tors. theta energy: -157.836 Dist. restrs. and SS energy: 12.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1964.340353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.340353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.667189 (E_RNA) where: Base-Base interactions energy: -1325.717 where: short stacking energy: -592.085 Base-Backbone interact. energy: -2.255 local terms energy: -645.695140 where: bonds (distance) C4'-P energy: -134.190 bonds (distance) P-C4' energy: -124.143 flat angles C4'-P-C4' energy: -145.088 flat angles P-C4'-P energy: -84.846 tors. eta vs tors. theta energy: -157.427 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1839.601809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.601809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.332598 (E_RNA) where: Base-Base interactions energy: -1194.872 where: short stacking energy: -517.107 Base-Backbone interact. energy: 0.159 local terms energy: -651.619954 where: bonds (distance) C4'-P energy: -132.651 bonds (distance) P-C4' energy: -125.991 flat angles C4'-P-C4' energy: -141.348 flat angles P-C4'-P energy: -89.265 tors. eta vs tors. theta energy: -162.364 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1690.003556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.003556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.590166 (E_RNA) where: Base-Base interactions energy: -1105.351 where: short stacking energy: -460.726 Base-Backbone interact. energy: -3.998 local terms energy: -589.241300 where: bonds (distance) C4'-P energy: -134.352 bonds (distance) P-C4' energy: -120.627 flat angles C4'-P-C4' energy: -113.545 flat angles P-C4'-P energy: -89.157 tors. eta vs tors. theta energy: -131.560 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1545.207519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.207519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.027041 (E_RNA) where: Base-Base interactions energy: -1002.480 where: short stacking energy: -451.737 Base-Backbone interact. energy: -3.172 local terms energy: -544.375116 where: bonds (distance) C4'-P energy: -111.220 bonds (distance) P-C4' energy: -124.044 flat angles C4'-P-C4' energy: -130.121 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -110.736 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1450.787264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.787264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.102041 (E_RNA) where: Base-Base interactions energy: -955.343 where: short stacking energy: -421.036 Base-Backbone interact. energy: 3.727 local terms energy: -509.485868 where: bonds (distance) C4'-P energy: -97.901 bonds (distance) P-C4' energy: -126.842 flat angles C4'-P-C4' energy: -122.220 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -101.608 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1371.831664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.004620 (E_RNA) where: Base-Base interactions energy: -892.809 where: short stacking energy: -368.195 Base-Backbone interact. energy: -4.377 local terms energy: -480.818829 where: bonds (distance) C4'-P energy: -102.153 bonds (distance) P-C4' energy: -99.517 flat angles C4'-P-C4' energy: -126.240 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1249.538940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.538940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.517995 (E_RNA) where: Base-Base interactions energy: -773.080 where: short stacking energy: -334.312 Base-Backbone interact. energy: -0.300 local terms energy: -490.137954 where: bonds (distance) C4'-P energy: -128.470 bonds (distance) P-C4' energy: -126.020 flat angles C4'-P-C4' energy: -112.628 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 13.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2235.562346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.562346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.761112 (E_RNA) where: Base-Base interactions energy: -1489.705 where: short stacking energy: -642.847 Base-Backbone interact. energy: -3.687 local terms energy: -751.369882 where: bonds (distance) C4'-P energy: -132.737 bonds (distance) P-C4' energy: -146.776 flat angles C4'-P-C4' energy: -164.786 flat angles P-C4'-P energy: -108.384 tors. eta vs tors. theta energy: -198.687 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2228.939837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.939837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.649567 (E_RNA) where: Base-Base interactions energy: -1500.765 where: short stacking energy: -650.913 Base-Backbone interact. energy: -4.357 local terms energy: -724.527895 where: bonds (distance) C4'-P energy: -145.986 bonds (distance) P-C4' energy: -145.155 flat angles C4'-P-C4' energy: -156.244 flat angles P-C4'-P energy: -82.098 tors. eta vs tors. theta energy: -195.045 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2073.296364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.296364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.729104 (E_RNA) where: Base-Base interactions energy: -1401.054 where: short stacking energy: -591.942 Base-Backbone interact. energy: -2.785 local terms energy: -678.890475 where: bonds (distance) C4'-P energy: -141.054 bonds (distance) P-C4' energy: -134.004 flat angles C4'-P-C4' energy: -149.325 flat angles P-C4'-P energy: -99.738 tors. eta vs tors. theta energy: -154.769 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1950.385141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.385141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.960442 (E_RNA) where: Base-Base interactions energy: -1282.880 where: short stacking energy: -577.092 Base-Backbone interact. energy: -4.751 local terms energy: -672.329309 where: bonds (distance) C4'-P energy: -137.982 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -145.415 flat angles P-C4'-P energy: -94.234 tors. eta vs tors. theta energy: -170.307 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1798.950898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.950898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.229166 (E_RNA) where: Base-Base interactions energy: -1199.264 where: short stacking energy: -518.095 Base-Backbone interact. energy: -1.943 local terms energy: -601.021958 where: bonds (distance) C4'-P energy: -128.317 bonds (distance) P-C4' energy: -115.793 flat angles C4'-P-C4' energy: -144.321 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -130.644 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1667.596493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.596493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.312569 (E_RNA) where: Base-Base interactions energy: -1104.705 where: short stacking energy: -465.353 Base-Backbone interact. energy: 3.925 local terms energy: -568.532536 where: bonds (distance) C4'-P energy: -108.187 bonds (distance) P-C4' energy: -112.434 flat angles C4'-P-C4' energy: -126.055 flat angles P-C4'-P energy: -84.490 tors. eta vs tors. theta energy: -137.367 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1586.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.033254 (E_RNA) where: Base-Base interactions energy: -1042.307 where: short stacking energy: -482.167 Base-Backbone interact. energy: -0.896 local terms energy: -554.829624 where: bonds (distance) C4'-P energy: -109.404 bonds (distance) P-C4' energy: -116.539 flat angles C4'-P-C4' energy: -124.763 flat angles P-C4'-P energy: -79.232 tors. eta vs tors. theta energy: -124.891 Dist. restrs. and SS energy: 12.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1460.410810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.410810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.725091 (E_RNA) where: Base-Base interactions energy: -923.087 where: short stacking energy: -406.379 Base-Backbone interact. energy: -0.622 local terms energy: -544.015676 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -134.195 flat angles C4'-P-C4' energy: -121.763 flat angles P-C4'-P energy: -69.932 tors. eta vs tors. theta energy: -92.640 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1383.499279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.499279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.937120 (E_RNA) where: Base-Base interactions energy: -919.354 where: short stacking energy: -400.944 Base-Backbone interact. energy: 4.342 local terms energy: -484.925186 where: bonds (distance) C4'-P energy: -106.249 bonds (distance) P-C4' energy: -100.541 flat angles C4'-P-C4' energy: -121.734 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -95.331 Dist. restrs. and SS energy: 16.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1215.690497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.690497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.824959 (E_RNA) where: Base-Base interactions energy: -764.608 where: short stacking energy: -323.345 Base-Backbone interact. energy: 3.662 local terms energy: -468.879050 where: bonds (distance) C4'-P energy: -102.446 bonds (distance) P-C4' energy: -125.837 flat angles C4'-P-C4' energy: -112.732 flat angles P-C4'-P energy: -57.071 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 14.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2276.378661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.378661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.420055 (E_RNA) where: Base-Base interactions energy: -1538.158 where: short stacking energy: -671.471 Base-Backbone interact. energy: -1.913 local terms energy: -738.348493 where: bonds (distance) C4'-P energy: -137.879 bonds (distance) P-C4' energy: -137.388 flat angles C4'-P-C4' energy: -160.939 flat angles P-C4'-P energy: -106.434 tors. eta vs tors. theta energy: -195.708 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2178.039760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.039760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.786531 (E_RNA) where: Base-Base interactions energy: -1491.109 where: short stacking energy: -656.489 Base-Backbone interact. energy: -0.044 local terms energy: -699.634108 where: bonds (distance) C4'-P energy: -106.061 bonds (distance) P-C4' energy: -140.162 flat angles C4'-P-C4' energy: -158.596 flat angles P-C4'-P energy: -100.121 tors. eta vs tors. theta energy: -194.694 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2096.332353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.332353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.554297 (E_RNA) where: Base-Base interactions energy: -1398.446 where: short stacking energy: -595.879 Base-Backbone interact. energy: 0.069 local terms energy: -708.177397 where: bonds (distance) C4'-P energy: -137.881 bonds (distance) P-C4' energy: -139.160 flat angles C4'-P-C4' energy: -153.495 flat angles P-C4'-P energy: -91.336 tors. eta vs tors. theta energy: -186.306 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1943.830290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.830290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.515779 (E_RNA) where: Base-Base interactions energy: -1291.610 where: short stacking energy: -566.073 Base-Backbone interact. energy: 0.791 local terms energy: -660.696650 where: bonds (distance) C4'-P energy: -123.672 bonds (distance) P-C4' energy: -128.434 flat angles C4'-P-C4' energy: -145.463 flat angles P-C4'-P energy: -87.724 tors. eta vs tors. theta energy: -175.403 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1826.555828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.555828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.497919 (E_RNA) where: Base-Base interactions energy: -1248.740 where: short stacking energy: -537.249 Base-Backbone interact. energy: 3.604 local terms energy: -583.361383 where: bonds (distance) C4'-P energy: -120.586 bonds (distance) P-C4' energy: -111.138 flat angles C4'-P-C4' energy: -127.974 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -144.794 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1650.931512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.931512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.136026 (E_RNA) where: Base-Base interactions energy: -1088.579 where: short stacking energy: -464.811 Base-Backbone interact. energy: -1.219 local terms energy: -563.338001 where: bonds (distance) C4'-P energy: -111.362 bonds (distance) P-C4' energy: -102.020 flat angles C4'-P-C4' energy: -129.966 flat angles P-C4'-P energy: -90.306 tors. eta vs tors. theta energy: -129.683 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1559.344118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.344118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.277720 (E_RNA) where: Base-Base interactions energy: -1006.824 where: short stacking energy: -457.118 Base-Backbone interact. energy: 1.439 local terms energy: -565.893478 where: bonds (distance) C4'-P energy: -124.290 bonds (distance) P-C4' energy: -124.282 flat angles C4'-P-C4' energy: -120.407 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: -121.417 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1444.708725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.708725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.621757 (E_RNA) where: Base-Base interactions energy: -946.950 where: short stacking energy: -411.294 Base-Backbone interact. energy: 5.853 local terms energy: -515.525718 where: bonds (distance) C4'-P energy: -118.095 bonds (distance) P-C4' energy: -122.682 flat angles C4'-P-C4' energy: -120.081 flat angles P-C4'-P energy: -59.257 tors. eta vs tors. theta energy: -95.411 Dist. restrs. and SS energy: 11.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1324.225329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.225329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.800538 (E_RNA) where: Base-Base interactions energy: -872.230 where: short stacking energy: -363.733 Base-Backbone interact. energy: 0.199 local terms energy: -463.769115 where: bonds (distance) C4'-P energy: -100.715 bonds (distance) P-C4' energy: -116.272 flat angles C4'-P-C4' energy: -110.286 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -83.533 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1231.761109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.761109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.601903 (E_RNA) where: Base-Base interactions energy: -788.382 where: short stacking energy: -335.930 Base-Backbone interact. energy: -1.626 local terms energy: -460.593287 where: bonds (distance) C4'-P energy: -114.250 bonds (distance) P-C4' energy: -119.426 flat angles C4'-P-C4' energy: -103.804 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 18.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2280.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.547328 (E_RNA) where: Base-Base interactions energy: -1533.529 where: short stacking energy: -670.167 Base-Backbone interact. energy: -5.583 local terms energy: -743.435271 where: bonds (distance) C4'-P energy: -128.583 bonds (distance) P-C4' energy: -142.417 flat angles C4'-P-C4' energy: -161.572 flat angles P-C4'-P energy: -102.274 tors. eta vs tors. theta energy: -208.589 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2153.506524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.506524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.995385 (E_RNA) where: Base-Base interactions energy: -1460.459 where: short stacking energy: -626.970 Base-Backbone interact. energy: 1.548 local terms energy: -705.084256 where: bonds (distance) C4'-P energy: -123.450 bonds (distance) P-C4' energy: -135.994 flat angles C4'-P-C4' energy: -161.483 flat angles P-C4'-P energy: -102.070 tors. eta vs tors. theta energy: -182.088 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2068.027202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.027202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.846052 (E_RNA) where: Base-Base interactions energy: -1411.555 where: short stacking energy: -589.318 Base-Backbone interact. energy: -0.107 local terms energy: -668.184645 where: bonds (distance) C4'-P energy: -115.137 bonds (distance) P-C4' energy: -129.876 flat angles C4'-P-C4' energy: -156.183 flat angles P-C4'-P energy: -94.074 tors. eta vs tors. theta energy: -172.915 Dist. restrs. and SS energy: 11.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1914.156710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.156710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.605678 (E_RNA) where: Base-Base interactions energy: -1263.595 where: short stacking energy: -548.612 Base-Backbone interact. energy: -1.036 local terms energy: -651.975535 where: bonds (distance) C4'-P energy: -118.369 bonds (distance) P-C4' energy: -142.261 flat angles C4'-P-C4' energy: -143.628 flat angles P-C4'-P energy: -98.361 tors. eta vs tors. theta energy: -149.357 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1870.303587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.303587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.898071 (E_RNA) where: Base-Base interactions energy: -1291.048 where: short stacking energy: -545.458 Base-Backbone interact. energy: -2.558 local terms energy: -588.292613 where: bonds (distance) C4'-P energy: -127.139 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -139.035 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -150.166 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1632.768181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.768181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.761178 (E_RNA) where: Base-Base interactions energy: -1068.503 where: short stacking energy: -479.215 Base-Backbone interact. energy: -1.595 local terms energy: -565.663355 where: bonds (distance) C4'-P energy: -109.752 bonds (distance) P-C4' energy: -112.472 flat angles C4'-P-C4' energy: -133.358 flat angles P-C4'-P energy: -92.347 tors. eta vs tors. theta energy: -117.736 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1591.146172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.146172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.226960 (E_RNA) where: Base-Base interactions energy: -1055.001 where: short stacking energy: -460.029 Base-Backbone interact. energy: -2.838 local terms energy: -551.387438 where: bonds (distance) C4'-P energy: -125.610 bonds (distance) P-C4' energy: -125.221 flat angles C4'-P-C4' energy: -118.026 flat angles P-C4'-P energy: -69.099 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1466.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.743989 (E_RNA) where: Base-Base interactions energy: -969.803 where: short stacking energy: -399.962 Base-Backbone interact. energy: -6.574 local terms energy: -496.367845 where: bonds (distance) C4'-P energy: -114.485 bonds (distance) P-C4' energy: -122.682 flat angles C4'-P-C4' energy: -125.672 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1315.257141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.257141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.278856 (E_RNA) where: Base-Base interactions energy: -860.581 where: short stacking energy: -350.491 Base-Backbone interact. energy: -4.768 local terms energy: -472.930366 where: bonds (distance) C4'-P energy: -111.901 bonds (distance) P-C4' energy: -109.238 flat angles C4'-P-C4' energy: -112.959 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 23.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1215.800497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.800497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.844544 (E_RNA) where: Base-Base interactions energy: -778.484 where: short stacking energy: -314.125 Base-Backbone interact. energy: -0.754 local terms energy: -444.606154 where: bonds (distance) C4'-P energy: -106.986 bonds (distance) P-C4' energy: -113.233 flat angles C4'-P-C4' energy: -112.367 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2275.870639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.870639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.761681 (E_RNA) where: Base-Base interactions energy: -1539.465 where: short stacking energy: -655.426 Base-Backbone interact. energy: -1.415 local terms energy: -735.881678 where: bonds (distance) C4'-P energy: -129.396 bonds (distance) P-C4' energy: -145.563 flat angles C4'-P-C4' energy: -167.221 flat angles P-C4'-P energy: -87.967 tors. eta vs tors. theta energy: -205.734 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2212.609876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.609876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.697894 (E_RNA) where: Base-Base interactions energy: -1496.066 where: short stacking energy: -695.949 Base-Backbone interact. energy: -4.365 local terms energy: -719.267360 where: bonds (distance) C4'-P energy: -114.494 bonds (distance) P-C4' energy: -135.393 flat angles C4'-P-C4' energy: -162.162 flat angles P-C4'-P energy: -101.139 tors. eta vs tors. theta energy: -206.080 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2041.673213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.673213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.588480 (E_RNA) where: Base-Base interactions energy: -1378.138 where: short stacking energy: -617.637 Base-Backbone interact. energy: 1.295 local terms energy: -679.745691 where: bonds (distance) C4'-P energy: -121.019 bonds (distance) P-C4' energy: -135.310 flat angles C4'-P-C4' energy: -151.645 flat angles P-C4'-P energy: -89.148 tors. eta vs tors. theta energy: -182.624 Dist. restrs. and SS energy: 14.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1911.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.170665 (E_RNA) where: Base-Base interactions energy: -1289.269 where: short stacking energy: -544.278 Base-Backbone interact. energy: 0.246 local terms energy: -625.147179 where: bonds (distance) C4'-P energy: -115.557 bonds (distance) P-C4' energy: -124.864 flat angles C4'-P-C4' energy: -133.726 flat angles P-C4'-P energy: -97.148 tors. eta vs tors. theta energy: -153.853 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1906.102070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.102070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.089605 (E_RNA) where: Base-Base interactions energy: -1309.052 where: short stacking energy: -550.298 Base-Backbone interact. energy: 6.815 local terms energy: -620.852210 where: bonds (distance) C4'-P energy: -120.297 bonds (distance) P-C4' energy: -131.582 flat angles C4'-P-C4' energy: -112.233 flat angles P-C4'-P energy: -95.865 tors. eta vs tors. theta energy: -160.876 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1608.479565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.479565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.941341 (E_RNA) where: Base-Base interactions energy: -1073.856 where: short stacking energy: -434.448 Base-Backbone interact. energy: -2.177 local terms energy: -537.908835 where: bonds (distance) C4'-P energy: -119.940 bonds (distance) P-C4' energy: -100.640 flat angles C4'-P-C4' energy: -127.657 flat angles P-C4'-P energy: -88.440 tors. eta vs tors. theta energy: -101.232 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1573.340355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.340355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.277851 (E_RNA) where: Base-Base interactions energy: -1021.489 where: short stacking energy: -433.200 Base-Backbone interact. energy: 1.915 local terms energy: -566.703700 where: bonds (distance) C4'-P energy: -116.859 bonds (distance) P-C4' energy: -115.121 flat angles C4'-P-C4' energy: -138.952 flat angles P-C4'-P energy: -79.602 tors. eta vs tors. theta energy: -116.170 Dist. restrs. and SS energy: 12.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1442.515620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.515620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.032054 (E_RNA) where: Base-Base interactions energy: -933.764 where: short stacking energy: -402.512 Base-Backbone interact. energy: 0.922 local terms energy: -514.189451 where: bonds (distance) C4'-P energy: -107.361 bonds (distance) P-C4' energy: -130.750 flat angles C4'-P-C4' energy: -128.326 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -89.233 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1370.710653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.710653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.228544 (E_RNA) where: Base-Base interactions energy: -892.628 where: short stacking energy: -379.310 Base-Backbone interact. energy: -0.423 local terms energy: -497.178023 where: bonds (distance) C4'-P energy: -102.181 bonds (distance) P-C4' energy: -136.029 flat angles C4'-P-C4' energy: -111.809 flat angles P-C4'-P energy: -68.750 tors. eta vs tors. theta energy: -78.409 Dist. restrs. and SS energy: 19.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1256.388867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.388867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.436693 (E_RNA) where: Base-Base interactions energy: -821.778 where: short stacking energy: -327.522 Base-Backbone interact. energy: 0.707 local terms energy: -449.365154 where: bonds (distance) C4'-P energy: -101.974 bonds (distance) P-C4' energy: -111.009 flat angles C4'-P-C4' energy: -94.864 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2326.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.395594 (E_RNA) where: Base-Base interactions energy: -1550.517 where: short stacking energy: -677.701 Base-Backbone interact. energy: -4.147 local terms energy: -772.731022 where: bonds (distance) C4'-P energy: -132.919 bonds (distance) P-C4' energy: -161.504 flat angles C4'-P-C4' energy: -163.422 flat angles P-C4'-P energy: -101.759 tors. eta vs tors. theta energy: -213.127 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2209.088150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.088150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.053941 (E_RNA) where: Base-Base interactions energy: -1501.559 where: short stacking energy: -655.301 Base-Backbone interact. energy: -1.422 local terms energy: -712.072650 where: bonds (distance) C4'-P energy: -130.715 bonds (distance) P-C4' energy: -122.362 flat angles C4'-P-C4' energy: -162.960 flat angles P-C4'-P energy: -94.928 tors. eta vs tors. theta energy: -201.107 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2066.029888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.029888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.180899 (E_RNA) where: Base-Base interactions energy: -1386.093 where: short stacking energy: -593.063 Base-Backbone interact. energy: -4.549 local terms energy: -692.539068 where: bonds (distance) C4'-P energy: -123.973 bonds (distance) P-C4' energy: -132.550 flat angles C4'-P-C4' energy: -153.953 flat angles P-C4'-P energy: -101.634 tors. eta vs tors. theta energy: -180.431 Dist. restrs. and SS energy: 17.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1954.608903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.608903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.834842 (E_RNA) where: Base-Base interactions energy: -1304.632 where: short stacking energy: -573.137 Base-Backbone interact. energy: -3.066 local terms energy: -662.136584 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -133.674 flat angles C4'-P-C4' energy: -127.376 flat angles P-C4'-P energy: -100.112 tors. eta vs tors. theta energy: -168.317 Dist. restrs. and SS energy: 15.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1841.726052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.726052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.673329 (E_RNA) where: Base-Base interactions energy: -1224.535 where: short stacking energy: -528.869 Base-Backbone interact. energy: -1.424 local terms energy: -618.713986 where: bonds (distance) C4'-P energy: -131.820 bonds (distance) P-C4' energy: -120.837 flat angles C4'-P-C4' energy: -141.520 flat angles P-C4'-P energy: -69.109 tors. eta vs tors. theta energy: -155.428 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1633.557517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.151886 (E_RNA) where: Base-Base interactions energy: -1086.313 where: short stacking energy: -467.350 Base-Backbone interact. energy: -0.423 local terms energy: -551.415863 where: bonds (distance) C4'-P energy: -107.600 bonds (distance) P-C4' energy: -112.789 flat angles C4'-P-C4' energy: -141.271 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -126.688 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1583.084636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.084636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.851294 (E_RNA) where: Base-Base interactions energy: -1042.368 where: short stacking energy: -462.825 Base-Backbone interact. energy: 3.964 local terms energy: -555.447416 where: bonds (distance) C4'-P energy: -117.937 bonds (distance) P-C4' energy: -109.884 flat angles C4'-P-C4' energy: -127.149 flat angles P-C4'-P energy: -80.750 tors. eta vs tors. theta energy: -119.727 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1438.571672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.571672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.515088 (E_RNA) where: Base-Base interactions energy: -964.253 where: short stacking energy: -379.575 Base-Backbone interact. energy: 2.899 local terms energy: -485.161116 where: bonds (distance) C4'-P energy: -94.572 bonds (distance) P-C4' energy: -131.586 flat angles C4'-P-C4' energy: -120.989 flat angles P-C4'-P energy: -73.748 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1332.734183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.734183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.968636 (E_RNA) where: Base-Base interactions energy: -863.633 where: short stacking energy: -370.842 Base-Backbone interact. energy: -3.607 local terms energy: -477.728969 where: bonds (distance) C4'-P energy: -104.275 bonds (distance) P-C4' energy: -118.730 flat angles C4'-P-C4' energy: -115.011 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -85.677 Dist. restrs. and SS energy: 12.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1256.339558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.339558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.459543 (E_RNA) where: Base-Base interactions energy: -823.090 where: short stacking energy: -352.585 Base-Backbone interact. energy: 1.750 local terms energy: -449.119550 where: bonds (distance) C4'-P energy: -113.894 bonds (distance) P-C4' energy: -99.724 flat angles C4'-P-C4' energy: -122.640 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2312.882201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.882201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.278782 (E_RNA) where: Base-Base interactions energy: -1581.023 where: short stacking energy: -688.922 Base-Backbone interact. energy: -3.844 local terms energy: -729.411709 where: bonds (distance) C4'-P energy: -120.952 bonds (distance) P-C4' energy: -141.030 flat angles C4'-P-C4' energy: -157.261 flat angles P-C4'-P energy: -95.889 tors. eta vs tors. theta energy: -214.280 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2202.888424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.888424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.418095 (E_RNA) where: Base-Base interactions energy: -1470.276 where: short stacking energy: -634.032 Base-Backbone interact. energy: -3.454 local terms energy: -734.687677 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -147.853 flat angles C4'-P-C4' energy: -158.197 flat angles P-C4'-P energy: -114.158 tors. eta vs tors. theta energy: -199.621 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2090.490443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.490443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.149716 (E_RNA) where: Base-Base interactions energy: -1416.022 where: short stacking energy: -601.079 Base-Backbone interact. energy: -2.494 local terms energy: -690.633698 where: bonds (distance) C4'-P energy: -126.003 bonds (distance) P-C4' energy: -147.563 flat angles C4'-P-C4' energy: -148.539 flat angles P-C4'-P energy: -99.926 tors. eta vs tors. theta energy: -168.603 Dist. restrs. and SS energy: 18.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1947.639795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.639795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.105305 (E_RNA) where: Base-Base interactions energy: -1292.803 where: short stacking energy: -543.758 Base-Backbone interact. energy: 1.428 local terms energy: -664.730223 where: bonds (distance) C4'-P energy: -131.446 bonds (distance) P-C4' energy: -141.188 flat angles C4'-P-C4' energy: -148.444 flat angles P-C4'-P energy: -85.872 tors. eta vs tors. theta energy: -157.780 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1821.079725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.079725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.476074 (E_RNA) where: Base-Base interactions energy: -1225.522 where: short stacking energy: -527.670 Base-Backbone interact. energy: -1.426 local terms energy: -596.528443 where: bonds (distance) C4'-P energy: -111.025 bonds (distance) P-C4' energy: -125.489 flat angles C4'-P-C4' energy: -142.446 flat angles P-C4'-P energy: -84.381 tors. eta vs tors. theta energy: -133.187 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1650.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.273180 (E_RNA) where: Base-Base interactions energy: -1046.301 where: short stacking energy: -454.509 Base-Backbone interact. energy: -3.583 local terms energy: -607.389662 where: bonds (distance) C4'-P energy: -133.902 bonds (distance) P-C4' energy: -126.614 flat angles C4'-P-C4' energy: -144.085 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -118.971 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1542.617349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.617349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.394846 (E_RNA) where: Base-Base interactions energy: -991.844 where: short stacking energy: -434.993 Base-Backbone interact. energy: -1.179 local terms energy: -556.371665 where: bonds (distance) C4'-P energy: -110.591 bonds (distance) P-C4' energy: -125.101 flat angles C4'-P-C4' energy: -133.257 flat angles P-C4'-P energy: -82.594 tors. eta vs tors. theta energy: -104.829 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1462.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.293810 (E_RNA) where: Base-Base interactions energy: -932.875 where: short stacking energy: -403.541 Base-Backbone interact. energy: 0.971 local terms energy: -533.389369 where: bonds (distance) C4'-P energy: -107.621 bonds (distance) P-C4' energy: -122.286 flat angles C4'-P-C4' energy: -126.639 flat angles P-C4'-P energy: -75.951 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1328.861236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.861236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.797720 (E_RNA) where: Base-Base interactions energy: -842.805 where: short stacking energy: -377.084 Base-Backbone interact. energy: 1.631 local terms energy: -496.623950 where: bonds (distance) C4'-P energy: -115.023 bonds (distance) P-C4' energy: -122.386 flat angles C4'-P-C4' energy: -105.782 flat angles P-C4'-P energy: -68.264 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1242.661047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.661047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.389034 (E_RNA) where: Base-Base interactions energy: -806.356 where: short stacking energy: -337.298 Base-Backbone interact. energy: 0.745 local terms energy: -454.778975 where: bonds (distance) C4'-P energy: -106.200 bonds (distance) P-C4' energy: -118.689 flat angles C4'-P-C4' energy: -97.588 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 17.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2273.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.476140 (E_RNA) where: Base-Base interactions energy: -1540.662 where: short stacking energy: -694.166 Base-Backbone interact. energy: 2.530 local terms energy: -736.344584 where: bonds (distance) C4'-P energy: -136.496 bonds (distance) P-C4' energy: -137.614 flat angles C4'-P-C4' energy: -156.126 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -205.870 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2208.445119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.445119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.892485 (E_RNA) where: Base-Base interactions energy: -1480.433 where: short stacking energy: -641.804 Base-Backbone interact. energy: -3.126 local terms energy: -732.334269 where: bonds (distance) C4'-P energy: -144.493 bonds (distance) P-C4' energy: -127.327 flat angles C4'-P-C4' energy: -157.829 flat angles P-C4'-P energy: -97.194 tors. eta vs tors. theta energy: -205.491 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2065.758239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.758239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.569222 (E_RNA) where: Base-Base interactions energy: -1403.553 where: short stacking energy: -598.101 Base-Backbone interact. energy: -2.971 local terms energy: -671.044577 where: bonds (distance) C4'-P energy: -134.155 bonds (distance) P-C4' energy: -122.589 flat angles C4'-P-C4' energy: -144.553 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -182.972 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1914.505764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.505764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.681128 (E_RNA) where: Base-Base interactions energy: -1276.041 where: short stacking energy: -563.272 Base-Backbone interact. energy: -0.771 local terms energy: -650.869084 where: bonds (distance) C4'-P energy: -122.905 bonds (distance) P-C4' energy: -132.024 flat angles C4'-P-C4' energy: -154.796 flat angles P-C4'-P energy: -75.221 tors. eta vs tors. theta energy: -165.921 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1831.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.660629 (E_RNA) where: Base-Base interactions energy: -1229.074 where: short stacking energy: -515.767 Base-Backbone interact. energy: -2.184 local terms energy: -606.402332 where: bonds (distance) C4'-P energy: -102.594 bonds (distance) P-C4' energy: -119.493 flat angles C4'-P-C4' energy: -150.524 flat angles P-C4'-P energy: -87.778 tors. eta vs tors. theta energy: -146.013 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1638.015352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.015352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.285152 (E_RNA) where: Base-Base interactions energy: -1063.799 where: short stacking energy: -473.440 Base-Backbone interact. energy: -4.109 local terms energy: -575.377224 where: bonds (distance) C4'-P energy: -123.261 bonds (distance) P-C4' energy: -114.649 flat angles C4'-P-C4' energy: -125.622 flat angles P-C4'-P energy: -87.396 tors. eta vs tors. theta energy: -124.448 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1536.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.674491 (E_RNA) where: Base-Base interactions energy: -973.725 where: short stacking energy: -413.705 Base-Backbone interact. energy: 0.728 local terms energy: -569.677804 where: bonds (distance) C4'-P energy: -132.069 bonds (distance) P-C4' energy: -118.990 flat angles C4'-P-C4' energy: -135.901 flat angles P-C4'-P energy: -87.041 tors. eta vs tors. theta energy: -95.677 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1484.508765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.508765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.620199 (E_RNA) where: Base-Base interactions energy: -980.557 where: short stacking energy: -425.238 Base-Backbone interact. energy: -3.382 local terms energy: -502.681273 where: bonds (distance) C4'-P energy: -103.214 bonds (distance) P-C4' energy: -130.957 flat angles C4'-P-C4' energy: -120.496 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -97.673 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1343.944584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.944584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.950305 (E_RNA) where: Base-Base interactions energy: -872.353 where: short stacking energy: -368.211 Base-Backbone interact. energy: -1.354 local terms energy: -490.243979 where: bonds (distance) C4'-P energy: -99.479 bonds (distance) P-C4' energy: -106.685 flat angles C4'-P-C4' energy: -125.688 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -94.730 Dist. restrs. and SS energy: 20.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1250.862870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.001160 (E_RNA) where: Base-Base interactions energy: -828.485 where: short stacking energy: -341.711 Base-Backbone interact. energy: -4.919 local terms energy: -430.596513 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -102.536 flat angles C4'-P-C4' energy: -112.284 flat angles P-C4'-P energy: -64.480 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2248.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.573522 (E_RNA) where: Base-Base interactions energy: -1495.260 where: short stacking energy: -665.737 Base-Backbone interact. energy: -2.326 local terms energy: -757.987528 where: bonds (distance) C4'-P energy: -141.568 bonds (distance) P-C4' energy: -147.835 flat angles C4'-P-C4' energy: -164.022 flat angles P-C4'-P energy: -98.796 tors. eta vs tors. theta energy: -205.767 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2185.746510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.746510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.990976 (E_RNA) where: Base-Base interactions energy: -1457.244 where: short stacking energy: -641.534 Base-Backbone interact. energy: -4.456 local terms energy: -725.290486 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -131.755 flat angles C4'-P-C4' energy: -162.106 flat angles P-C4'-P energy: -94.512 tors. eta vs tors. theta energy: -201.833 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2110.365967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.365967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.706722 (E_RNA) where: Base-Base interactions energy: -1417.242 where: short stacking energy: -613.340 Base-Backbone interact. energy: -5.701 local terms energy: -697.763856 where: bonds (distance) C4'-P energy: -125.104 bonds (distance) P-C4' energy: -135.119 flat angles C4'-P-C4' energy: -145.418 flat angles P-C4'-P energy: -106.865 tors. eta vs tors. theta energy: -185.257 Dist. restrs. and SS energy: 10.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1932.916572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.916572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.050677 (E_RNA) where: Base-Base interactions energy: -1273.949 where: short stacking energy: -560.348 Base-Backbone interact. energy: -1.783 local terms energy: -670.319234 where: bonds (distance) C4'-P energy: -132.168 bonds (distance) P-C4' energy: -140.382 flat angles C4'-P-C4' energy: -140.126 flat angles P-C4'-P energy: -87.737 tors. eta vs tors. theta energy: -169.906 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1888.750185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.836320 (E_RNA) where: Base-Base interactions energy: -1253.906 where: short stacking energy: -548.453 Base-Backbone interact. energy: -4.557 local terms energy: -633.373362 where: bonds (distance) C4'-P energy: -144.549 bonds (distance) P-C4' energy: -117.005 flat angles C4'-P-C4' energy: -136.198 flat angles P-C4'-P energy: -85.040 tors. eta vs tors. theta energy: -150.581 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1634.275392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.275392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.323750 (E_RNA) where: Base-Base interactions energy: -1073.134 where: short stacking energy: -462.942 Base-Backbone interact. energy: -3.153 local terms energy: -566.036872 where: bonds (distance) C4'-P energy: -112.045 bonds (distance) P-C4' energy: -115.451 flat angles C4'-P-C4' energy: -130.154 flat angles P-C4'-P energy: -97.873 tors. eta vs tors. theta energy: -110.514 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1510.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.100928 (E_RNA) where: Base-Base interactions energy: -989.095 where: short stacking energy: -435.003 Base-Backbone interact. energy: -2.692 local terms energy: -523.313834 where: bonds (distance) C4'-P energy: -116.238 bonds (distance) P-C4' energy: -120.932 flat angles C4'-P-C4' energy: -115.577 flat angles P-C4'-P energy: -73.026 tors. eta vs tors. theta energy: -97.541 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1509.318572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.318572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.262233 (E_RNA) where: Base-Base interactions energy: -987.769 where: short stacking energy: -415.215 Base-Backbone interact. energy: -1.164 local terms energy: -527.329269 where: bonds (distance) C4'-P energy: -105.851 bonds (distance) P-C4' energy: -123.619 flat angles C4'-P-C4' energy: -120.934 flat angles P-C4'-P energy: -75.590 tors. eta vs tors. theta energy: -101.335 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1247.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.423741 (E_RNA) where: Base-Base interactions energy: -801.081 where: short stacking energy: -357.137 Base-Backbone interact. energy: -1.002 local terms energy: -465.340533 where: bonds (distance) C4'-P energy: -106.929 bonds (distance) P-C4' energy: -115.240 flat angles C4'-P-C4' energy: -107.223 flat angles P-C4'-P energy: -66.567 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 19.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1283.690651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.690651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.533020 (E_RNA) where: Base-Base interactions energy: -829.090 where: short stacking energy: -364.844 Base-Backbone interact. energy: -2.386 local terms energy: -468.056681 where: bonds (distance) C4'-P energy: -105.591 bonds (distance) P-C4' energy: -106.619 flat angles C4'-P-C4' energy: -104.625 flat angles P-C4'-P energy: -71.193 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: 15.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2271.360155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.360155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.834520 (E_RNA) where: Base-Base interactions energy: -1500.340 where: short stacking energy: -659.598 Base-Backbone interact. energy: -5.223 local terms energy: -774.270726 where: bonds (distance) C4'-P energy: -145.843 bonds (distance) P-C4' energy: -142.275 flat angles C4'-P-C4' energy: -168.490 flat angles P-C4'-P energy: -110.826 tors. eta vs tors. theta energy: -206.835 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2229.612367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.612367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.641517 (E_RNA) where: Base-Base interactions energy: -1493.767 where: short stacking energy: -643.648 Base-Backbone interact. energy: -6.394 local terms energy: -731.479953 where: bonds (distance) C4'-P energy: -134.771 bonds (distance) P-C4' energy: -144.045 flat angles C4'-P-C4' energy: -148.309 flat angles P-C4'-P energy: -106.018 tors. eta vs tors. theta energy: -198.337 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2068.796726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.796726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.471100 (E_RNA) where: Base-Base interactions energy: -1399.009 where: short stacking energy: -577.875 Base-Backbone interact. energy: -2.000 local terms energy: -678.462671 where: bonds (distance) C4'-P energy: -139.915 bonds (distance) P-C4' energy: -131.412 flat angles C4'-P-C4' energy: -152.193 flat angles P-C4'-P energy: -92.643 tors. eta vs tors. theta energy: -162.300 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1923.983098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.983098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.825956 (E_RNA) where: Base-Base interactions energy: -1301.155 where: short stacking energy: -563.286 Base-Backbone interact. energy: 2.105 local terms energy: -641.775683 where: bonds (distance) C4'-P energy: -121.949 bonds (distance) P-C4' energy: -129.259 flat angles C4'-P-C4' energy: -131.510 flat angles P-C4'-P energy: -95.730 tors. eta vs tors. theta energy: -163.327 Dist. restrs. and SS energy: 16.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1812.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.391238 (E_RNA) where: Base-Base interactions energy: -1212.190 where: short stacking energy: -508.644 Base-Backbone interact. energy: 0.334 local terms energy: -603.534722 where: bonds (distance) C4'-P energy: -107.179 bonds (distance) P-C4' energy: -126.601 flat angles C4'-P-C4' energy: -142.663 flat angles P-C4'-P energy: -85.241 tors. eta vs tors. theta energy: -141.850 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1681.044825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.044825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.668835 (E_RNA) where: Base-Base interactions energy: -1131.212 where: short stacking energy: -469.487 Base-Backbone interact. energy: 0.567 local terms energy: -559.024287 where: bonds (distance) C4'-P energy: -106.217 bonds (distance) P-C4' energy: -129.945 flat angles C4'-P-C4' energy: -126.708 flat angles P-C4'-P energy: -87.935 tors. eta vs tors. theta energy: -108.219 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1634.739911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.739911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.428917 (E_RNA) where: Base-Base interactions energy: -1107.837 where: short stacking energy: -478.229 Base-Backbone interact. energy: 0.796 local terms energy: -541.387543 where: bonds (distance) C4'-P energy: -118.553 bonds (distance) P-C4' energy: -101.527 flat angles C4'-P-C4' energy: -132.024 flat angles P-C4'-P energy: -77.732 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1485.830310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.830310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.382020 (E_RNA) where: Base-Base interactions energy: -960.987 where: short stacking energy: -413.831 Base-Backbone interact. energy: -1.994 local terms energy: -528.401534 where: bonds (distance) C4'-P energy: -110.331 bonds (distance) P-C4' energy: -122.335 flat angles C4'-P-C4' energy: -112.923 flat angles P-C4'-P energy: -78.864 tors. eta vs tors. theta energy: -103.949 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1263.268203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.268203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.256347 (E_RNA) where: Base-Base interactions energy: -794.652 where: short stacking energy: -345.081 Base-Backbone interact. energy: -2.426 local terms energy: -497.178905 where: bonds (distance) C4'-P energy: -128.594 bonds (distance) P-C4' energy: -113.097 flat angles C4'-P-C4' energy: -108.833 flat angles P-C4'-P energy: -85.695 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 30.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1204.500087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.924056 (E_RNA) where: Base-Base interactions energy: -803.850 where: short stacking energy: -323.213 Base-Backbone interact. energy: 9.632 local terms energy: -417.706254 where: bonds (distance) C4'-P energy: -115.868 bonds (distance) P-C4' energy: -113.427 flat angles C4'-P-C4' energy: -104.542 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2270.178854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.996127 (E_RNA) where: Base-Base interactions energy: -1547.645 where: short stacking energy: -678.835 Base-Backbone interact. energy: 3.509 local terms energy: -731.859535 where: bonds (distance) C4'-P energy: -127.525 bonds (distance) P-C4' energy: -129.991 flat angles C4'-P-C4' energy: -152.716 flat angles P-C4'-P energy: -109.198 tors. eta vs tors. theta energy: -212.429 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2195.027529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.027529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.563962 (E_RNA) where: Base-Base interactions energy: -1469.368 where: short stacking energy: -631.296 Base-Backbone interact. energy: -4.143 local terms energy: -723.052560 where: bonds (distance) C4'-P energy: -142.070 bonds (distance) P-C4' energy: -127.481 flat angles C4'-P-C4' energy: -155.357 flat angles P-C4'-P energy: -108.552 tors. eta vs tors. theta energy: -189.593 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2052.377654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.377654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.188548 (E_RNA) where: Base-Base interactions energy: -1370.937 where: short stacking energy: -588.568 Base-Backbone interact. energy: -0.368 local terms energy: -692.883397 where: bonds (distance) C4'-P energy: -125.220 bonds (distance) P-C4' energy: -131.188 flat angles C4'-P-C4' energy: -146.825 flat angles P-C4'-P energy: -108.146 tors. eta vs tors. theta energy: -181.503 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1915.166356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.166356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.223330 (E_RNA) where: Base-Base interactions energy: -1284.977 where: short stacking energy: -567.331 Base-Backbone interact. energy: -7.230 local terms energy: -637.016092 where: bonds (distance) C4'-P energy: -108.419 bonds (distance) P-C4' energy: -140.773 flat angles C4'-P-C4' energy: -146.812 flat angles P-C4'-P energy: -84.961 tors. eta vs tors. theta energy: -156.051 Dist. restrs. and SS energy: 14.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1854.615335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.615335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.342413 (E_RNA) where: Base-Base interactions energy: -1238.151 where: short stacking energy: -514.643 Base-Backbone interact. energy: -1.676 local terms energy: -620.514706 where: bonds (distance) C4'-P energy: -111.347 bonds (distance) P-C4' energy: -118.684 flat angles C4'-P-C4' energy: -142.210 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -151.301 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1686.671380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.671380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.088048 (E_RNA) where: Base-Base interactions energy: -1116.563 where: short stacking energy: -493.196 Base-Backbone interact. energy: 0.700 local terms energy: -580.225271 where: bonds (distance) C4'-P energy: -126.352 bonds (distance) P-C4' energy: -121.616 flat angles C4'-P-C4' energy: -120.104 flat angles P-C4'-P energy: -80.151 tors. eta vs tors. theta energy: -132.002 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1610.516293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.516293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.073844 (E_RNA) where: Base-Base interactions energy: -1075.373 where: short stacking energy: -476.799 Base-Backbone interact. energy: -6.021 local terms energy: -537.679527 where: bonds (distance) C4'-P energy: -109.722 bonds (distance) P-C4' energy: -107.036 flat angles C4'-P-C4' energy: -127.640 flat angles P-C4'-P energy: -86.225 tors. eta vs tors. theta energy: -107.056 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1411.779946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.779946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.327511 (E_RNA) where: Base-Base interactions energy: -900.338 where: short stacking energy: -397.545 Base-Backbone interact. energy: -1.193 local terms energy: -518.795643 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -122.052 flat angles C4'-P-C4' energy: -119.348 flat angles P-C4'-P energy: -85.844 tors. eta vs tors. theta energy: -85.703 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1314.317426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.317426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.895933 (E_RNA) where: Base-Base interactions energy: -823.171 where: short stacking energy: -347.050 Base-Backbone interact. energy: -3.201 local terms energy: -498.524760 where: bonds (distance) C4'-P energy: -110.080 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -122.426 flat angles P-C4'-P energy: -78.103 tors. eta vs tors. theta energy: -71.138 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1221.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.046991 (E_RNA) where: Base-Base interactions energy: -780.117 where: short stacking energy: -342.327 Base-Backbone interact. energy: 7.570 local terms energy: -473.500400 where: bonds (distance) C4'-P energy: -118.050 bonds (distance) P-C4' energy: -128.115 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -68.548 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 24.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2213.308146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.308146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.720863 (E_RNA) where: Base-Base interactions energy: -1481.297 where: short stacking energy: -633.294 Base-Backbone interact. energy: -2.667 local terms energy: -734.756046 where: bonds (distance) C4'-P energy: -138.903 bonds (distance) P-C4' energy: -134.443 flat angles C4'-P-C4' energy: -163.053 flat angles P-C4'-P energy: -108.674 tors. eta vs tors. theta energy: -189.684 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2178.097492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.097492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.775660 (E_RNA) where: Base-Base interactions energy: -1458.930 where: short stacking energy: -628.962 Base-Backbone interact. energy: -5.066 local terms energy: -714.779658 where: bonds (distance) C4'-P energy: -136.363 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -160.845 flat angles P-C4'-P energy: -94.869 tors. eta vs tors. theta energy: -187.804 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2041.785310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.785310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.885330 (E_RNA) where: Base-Base interactions energy: -1368.771 where: short stacking energy: -580.053 Base-Backbone interact. energy: 3.361 local terms energy: -689.475696 where: bonds (distance) C4'-P energy: -123.930 bonds (distance) P-C4' energy: -128.443 flat angles C4'-P-C4' energy: -162.441 flat angles P-C4'-P energy: -108.061 tors. eta vs tors. theta energy: -166.601 Dist. restrs. and SS energy: 13.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1950.912016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.912016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.277404 (E_RNA) where: Base-Base interactions energy: -1302.212 where: short stacking energy: -574.086 Base-Backbone interact. energy: -1.492 local terms energy: -665.574288 where: bonds (distance) C4'-P energy: -110.475 bonds (distance) P-C4' energy: -145.706 flat angles C4'-P-C4' energy: -141.929 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -175.236 Dist. restrs. and SS energy: 18.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1882.918023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.918023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.142009 (E_RNA) where: Base-Base interactions energy: -1241.700 where: short stacking energy: -523.890 Base-Backbone interact. energy: 5.170 local terms energy: -653.612391 where: bonds (distance) C4'-P energy: -138.324 bonds (distance) P-C4' energy: -142.526 flat angles C4'-P-C4' energy: -147.965 flat angles P-C4'-P energy: -84.956 tors. eta vs tors. theta energy: -139.841 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1698.338176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.338176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.852673 (E_RNA) where: Base-Base interactions energy: -1139.861 where: short stacking energy: -478.572 Base-Backbone interact. energy: 2.356 local terms energy: -568.347081 where: bonds (distance) C4'-P energy: -110.534 bonds (distance) P-C4' energy: -121.506 flat angles C4'-P-C4' energy: -143.980 flat angles P-C4'-P energy: -84.121 tors. eta vs tors. theta energy: -108.207 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1511.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.248984 (E_RNA) where: Base-Base interactions energy: -999.861 where: short stacking energy: -454.339 Base-Backbone interact. energy: 5.135 local terms energy: -534.523863 where: bonds (distance) C4'-P energy: -105.987 bonds (distance) P-C4' energy: -127.536 flat angles C4'-P-C4' energy: -118.214 flat angles P-C4'-P energy: -68.703 tors. eta vs tors. theta energy: -114.084 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1413.263508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.263508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.597140 (E_RNA) where: Base-Base interactions energy: -907.178 where: short stacking energy: -402.311 Base-Backbone interact. energy: -0.515 local terms energy: -518.904523 where: bonds (distance) C4'-P energy: -125.387 bonds (distance) P-C4' energy: -109.240 flat angles C4'-P-C4' energy: -117.185 flat angles P-C4'-P energy: -66.621 tors. eta vs tors. theta energy: -100.471 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1342.928403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.928403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.253303 (E_RNA) where: Base-Base interactions energy: -884.588 where: short stacking energy: -367.280 Base-Backbone interact. energy: -1.427 local terms energy: -462.237832 where: bonds (distance) C4'-P energy: -111.866 bonds (distance) P-C4' energy: -91.091 flat angles C4'-P-C4' energy: -98.248 flat angles P-C4'-P energy: -73.894 tors. eta vs tors. theta energy: -87.139 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1204.756274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.756274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.676706 (E_RNA) where: Base-Base interactions energy: -755.212 where: short stacking energy: -315.000 Base-Backbone interact. energy: 0.829 local terms energy: -475.293362 where: bonds (distance) C4'-P energy: -114.165 bonds (distance) P-C4' energy: -122.025 flat angles C4'-P-C4' energy: -100.981 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 24.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2270.244015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.244015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.771578 (E_RNA) where: Base-Base interactions energy: -1519.686 where: short stacking energy: -644.946 Base-Backbone interact. energy: -2.190 local terms energy: -753.895283 where: bonds (distance) C4'-P energy: -145.223 bonds (distance) P-C4' energy: -151.378 flat angles C4'-P-C4' energy: -153.851 flat angles P-C4'-P energy: -113.225 tors. eta vs tors. theta energy: -190.218 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2221.719817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.719817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.011858 (E_RNA) where: Base-Base interactions energy: -1484.724 where: short stacking energy: -672.625 Base-Backbone interact. energy: -3.532 local terms energy: -734.755422 where: bonds (distance) C4'-P energy: -140.403 bonds (distance) P-C4' energy: -136.994 flat angles C4'-P-C4' energy: -150.857 flat angles P-C4'-P energy: -108.680 tors. eta vs tors. theta energy: -197.822 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2030.437833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.070173 (E_RNA) where: Base-Base interactions energy: -1368.838 where: short stacking energy: -579.791 Base-Backbone interact. energy: 1.697 local terms energy: -675.929226 where: bonds (distance) C4'-P energy: -142.477 bonds (distance) P-C4' energy: -117.453 flat angles C4'-P-C4' energy: -138.363 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -169.808 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1931.865857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.865857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.865931 (E_RNA) where: Base-Base interactions energy: -1270.087 where: short stacking energy: -533.526 Base-Backbone interact. energy: -3.569 local terms energy: -666.209762 where: bonds (distance) C4'-P energy: -133.874 bonds (distance) P-C4' energy: -134.408 flat angles C4'-P-C4' energy: -147.593 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -156.427 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1836.112259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.112259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.256419 (E_RNA) where: Base-Base interactions energy: -1233.608 where: short stacking energy: -522.136 Base-Backbone interact. energy: 4.194 local terms energy: -612.842782 where: bonds (distance) C4'-P energy: -132.625 bonds (distance) P-C4' energy: -116.949 flat angles C4'-P-C4' energy: -142.747 flat angles P-C4'-P energy: -96.662 tors. eta vs tors. theta energy: -123.860 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1761.869620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.869620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.370059 (E_RNA) where: Base-Base interactions energy: -1160.024 where: short stacking energy: -508.938 Base-Backbone interact. energy: -2.974 local terms energy: -601.371586 where: bonds (distance) C4'-P energy: -123.014 bonds (distance) P-C4' energy: -125.815 flat angles C4'-P-C4' energy: -132.809 flat angles P-C4'-P energy: -76.161 tors. eta vs tors. theta energy: -143.572 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1587.777712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.777712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.220498 (E_RNA) where: Base-Base interactions energy: -998.189 where: short stacking energy: -417.079 Base-Backbone interact. energy: 0.006 local terms energy: -597.036799 where: bonds (distance) C4'-P energy: -130.297 bonds (distance) P-C4' energy: -138.670 flat angles C4'-P-C4' energy: -136.902 flat angles P-C4'-P energy: -80.226 tors. eta vs tors. theta energy: -110.943 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1451.251022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.251022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.865980 (E_RNA) where: Base-Base interactions energy: -938.790 where: short stacking energy: -428.476 Base-Backbone interact. energy: 1.920 local terms energy: -525.996660 where: bonds (distance) C4'-P energy: -105.236 bonds (distance) P-C4' energy: -115.770 flat angles C4'-P-C4' energy: -122.348 flat angles P-C4'-P energy: -80.977 tors. eta vs tors. theta energy: -101.665 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1331.010565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.010565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.521320 (E_RNA) where: Base-Base interactions energy: -864.304 where: short stacking energy: -375.391 Base-Backbone interact. energy: -0.650 local terms energy: -481.567204 where: bonds (distance) C4'-P energy: -101.207 bonds (distance) P-C4' energy: -127.535 flat angles C4'-P-C4' energy: -104.866 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -93.976 Dist. restrs. and SS energy: 15.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1196.537454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.537454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.059386 (E_RNA) where: Base-Base interactions energy: -731.975 where: short stacking energy: -291.953 Base-Backbone interact. energy: -1.042 local terms energy: -481.041636 where: bonds (distance) C4'-P energy: -118.039 bonds (distance) P-C4' energy: -127.737 flat angles C4'-P-C4' energy: -119.561 flat angles P-C4'-P energy: -65.214 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2320.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.926264 (E_RNA) where: Base-Base interactions energy: -1589.806 where: short stacking energy: -662.193 Base-Backbone interact. energy: -6.914 local terms energy: -727.205770 where: bonds (distance) C4'-P energy: -136.534 bonds (distance) P-C4' energy: -139.464 flat angles C4'-P-C4' energy: -153.384 flat angles P-C4'-P energy: -98.568 tors. eta vs tors. theta energy: -199.255 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2181.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.837839 (E_RNA) where: Base-Base interactions energy: -1460.173 where: short stacking energy: -624.289 Base-Backbone interact. energy: -3.989 local terms energy: -719.675861 where: bonds (distance) C4'-P energy: -149.821 bonds (distance) P-C4' energy: -137.778 flat angles C4'-P-C4' energy: -147.888 flat angles P-C4'-P energy: -99.696 tors. eta vs tors. theta energy: -184.493 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2064.039450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.039450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.439773 (E_RNA) where: Base-Base interactions energy: -1405.564 where: short stacking energy: -599.482 Base-Backbone interact. energy: -2.860 local terms energy: -665.016124 where: bonds (distance) C4'-P energy: -129.057 bonds (distance) P-C4' energy: -132.950 flat angles C4'-P-C4' energy: -146.895 flat angles P-C4'-P energy: -85.492 tors. eta vs tors. theta energy: -170.622 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1944.242957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.242957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.284866 (E_RNA) where: Base-Base interactions energy: -1274.290 where: short stacking energy: -544.578 Base-Backbone interact. energy: -2.570 local terms energy: -684.425136 where: bonds (distance) C4'-P energy: -133.383 bonds (distance) P-C4' energy: -135.629 flat angles C4'-P-C4' energy: -154.347 flat angles P-C4'-P energy: -104.356 tors. eta vs tors. theta energy: -156.710 Dist. restrs. and SS energy: 17.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1880.794425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.794425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.593449 (E_RNA) where: Base-Base interactions energy: -1276.610 where: short stacking energy: -533.691 Base-Backbone interact. energy: -2.341 local terms energy: -608.641612 where: bonds (distance) C4'-P energy: -116.698 bonds (distance) P-C4' energy: -128.773 flat angles C4'-P-C4' energy: -145.009 flat angles P-C4'-P energy: -68.135 tors. eta vs tors. theta energy: -150.027 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1698.780811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.780811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.621766 (E_RNA) where: Base-Base interactions energy: -1101.441 where: short stacking energy: -486.118 Base-Backbone interact. energy: 1.294 local terms energy: -605.474703 where: bonds (distance) C4'-P energy: -112.015 bonds (distance) P-C4' energy: -138.153 flat angles C4'-P-C4' energy: -140.349 flat angles P-C4'-P energy: -85.077 tors. eta vs tors. theta energy: -129.881 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1600.354616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.896421 (E_RNA) where: Base-Base interactions energy: -1064.465 where: short stacking energy: -461.263 Base-Backbone interact. energy: -3.474 local terms energy: -540.957481 where: bonds (distance) C4'-P energy: -105.079 bonds (distance) P-C4' energy: -119.692 flat angles C4'-P-C4' energy: -130.198 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -121.108 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1475.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.508523 (E_RNA) where: Base-Base interactions energy: -965.989 where: short stacking energy: -392.624 Base-Backbone interact. energy: 0.232 local terms energy: -516.750946 where: bonds (distance) C4'-P energy: -104.938 bonds (distance) P-C4' energy: -127.838 flat angles C4'-P-C4' energy: -109.742 flat angles P-C4'-P energy: -68.258 tors. eta vs tors. theta energy: -105.975 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1322.390992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.390992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.862106 (E_RNA) where: Base-Base interactions energy: -891.458 where: short stacking energy: -380.409 Base-Backbone interact. energy: -0.181 local terms energy: -450.222742 where: bonds (distance) C4'-P energy: -106.425 bonds (distance) P-C4' energy: -100.525 flat angles C4'-P-C4' energy: -116.256 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 19.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1178.754342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.754342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.501782 (E_RNA) where: Base-Base interactions energy: -773.513 where: short stacking energy: -308.662 Base-Backbone interact. energy: 1.872 local terms energy: -426.861354 where: bonds (distance) C4'-P energy: -100.839 bonds (distance) P-C4' energy: -100.794 flat angles C4'-P-C4' energy: -106.489 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2302.609623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.609623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.557967 (E_RNA) where: Base-Base interactions energy: -1565.305 where: short stacking energy: -661.872 Base-Backbone interact. energy: -2.314 local terms energy: -739.939409 where: bonds (distance) C4'-P energy: -128.706 bonds (distance) P-C4' energy: -146.042 flat angles C4'-P-C4' energy: -159.319 flat angles P-C4'-P energy: -100.355 tors. eta vs tors. theta energy: -205.518 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2153.950207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.845578 (E_RNA) where: Base-Base interactions energy: -1430.402 where: short stacking energy: -634.932 Base-Backbone interact. energy: -5.431 local terms energy: -719.012533 where: bonds (distance) C4'-P energy: -136.055 bonds (distance) P-C4' energy: -130.443 flat angles C4'-P-C4' energy: -151.816 flat angles P-C4'-P energy: -103.936 tors. eta vs tors. theta energy: -196.762 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2043.925842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.925842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.574265 (E_RNA) where: Base-Base interactions energy: -1394.193 where: short stacking energy: -597.936 Base-Backbone interact. energy: -0.027 local terms energy: -660.354111 where: bonds (distance) C4'-P energy: -113.755 bonds (distance) P-C4' energy: -124.277 flat angles C4'-P-C4' energy: -157.508 flat angles P-C4'-P energy: -99.766 tors. eta vs tors. theta energy: -165.049 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1917.057889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.057889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.844929 (E_RNA) where: Base-Base interactions energy: -1294.556 where: short stacking energy: -561.822 Base-Backbone interact. energy: -4.328 local terms energy: -632.960705 where: bonds (distance) C4'-P energy: -130.551 bonds (distance) P-C4' energy: -137.885 flat angles C4'-P-C4' energy: -133.340 flat angles P-C4'-P energy: -82.913 tors. eta vs tors. theta energy: -148.272 Dist. restrs. and SS energy: 14.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1831.560761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.560761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.982863 (E_RNA) where: Base-Base interactions energy: -1210.411 where: short stacking energy: -506.501 Base-Backbone interact. energy: -0.040 local terms energy: -629.531701 where: bonds (distance) C4'-P energy: -112.386 bonds (distance) P-C4' energy: -131.131 flat angles C4'-P-C4' energy: -139.623 flat angles P-C4'-P energy: -98.052 tors. eta vs tors. theta energy: -148.340 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1801.512847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.512847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.985516 (E_RNA) where: Base-Base interactions energy: -1191.666 where: short stacking energy: -520.999 Base-Backbone interact. energy: 5.387 local terms energy: -622.706755 where: bonds (distance) C4'-P energy: -134.910 bonds (distance) P-C4' energy: -123.219 flat angles C4'-P-C4' energy: -121.542 flat angles P-C4'-P energy: -100.298 tors. eta vs tors. theta energy: -142.738 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1602.956843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.956843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.624973 (E_RNA) where: Base-Base interactions energy: -1058.851 where: short stacking energy: -424.800 Base-Backbone interact. energy: -1.021 local terms energy: -549.752284 where: bonds (distance) C4'-P energy: -124.384 bonds (distance) P-C4' energy: -115.401 flat angles C4'-P-C4' energy: -126.857 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -107.044 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1505.191892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.191892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.548934 (E_RNA) where: Base-Base interactions energy: -997.329 where: short stacking energy: -435.824 Base-Backbone interact. energy: -1.084 local terms energy: -513.135839 where: bonds (distance) C4'-P energy: -113.686 bonds (distance) P-C4' energy: -103.607 flat angles C4'-P-C4' energy: -114.643 flat angles P-C4'-P energy: -73.833 tors. eta vs tors. theta energy: -107.367 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1344.607889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.395060 (E_RNA) where: Base-Base interactions energy: -833.458 where: short stacking energy: -373.532 Base-Backbone interact. energy: -2.051 local terms energy: -516.885506 where: bonds (distance) C4'-P energy: -112.602 bonds (distance) P-C4' energy: -102.258 flat angles C4'-P-C4' energy: -122.563 flat angles P-C4'-P energy: -74.771 tors. eta vs tors. theta energy: -104.692 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1197.573369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.573369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.582906 (E_RNA) where: Base-Base interactions energy: -761.594 where: short stacking energy: -310.541 Base-Backbone interact. energy: -1.522 local terms energy: -450.466933 where: bonds (distance) C4'-P energy: -99.822 bonds (distance) P-C4' energy: -108.211 flat angles C4'-P-C4' energy: -114.105 flat angles P-C4'-P energy: -71.913 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 16.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2305.553833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.553833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.125354 (E_RNA) where: Base-Base interactions energy: -1531.517 where: short stacking energy: -678.955 Base-Backbone interact. energy: -3.179 local terms energy: -774.429223 where: bonds (distance) C4'-P energy: -142.867 bonds (distance) P-C4' energy: -144.663 flat angles C4'-P-C4' energy: -165.810 flat angles P-C4'-P energy: -105.234 tors. eta vs tors. theta energy: -215.855 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2203.497917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.497917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.818794 (E_RNA) where: Base-Base interactions energy: -1485.206 where: short stacking energy: -635.666 Base-Backbone interact. energy: -1.642 local terms energy: -718.970825 where: bonds (distance) C4'-P energy: -132.689 bonds (distance) P-C4' energy: -143.175 flat angles C4'-P-C4' energy: -148.913 flat angles P-C4'-P energy: -97.457 tors. eta vs tors. theta energy: -196.737 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2057.670887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.670887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.529183 (E_RNA) where: Base-Base interactions energy: -1411.603 where: short stacking energy: -569.385 Base-Backbone interact. energy: -0.431 local terms energy: -659.495166 where: bonds (distance) C4'-P energy: -108.939 bonds (distance) P-C4' energy: -145.433 flat angles C4'-P-C4' energy: -146.997 flat angles P-C4'-P energy: -96.407 tors. eta vs tors. theta energy: -161.719 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1919.067541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.067541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.489714 (E_RNA) where: Base-Base interactions energy: -1292.265 where: short stacking energy: -545.478 Base-Backbone interact. energy: -1.426 local terms energy: -641.798268 where: bonds (distance) C4'-P energy: -114.983 bonds (distance) P-C4' energy: -129.407 flat angles C4'-P-C4' energy: -138.890 flat angles P-C4'-P energy: -89.997 tors. eta vs tors. theta energy: -168.522 Dist. restrs. and SS energy: 16.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1873.038313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.038313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.996051 (E_RNA) where: Base-Base interactions energy: -1239.871 where: short stacking energy: -539.905 Base-Backbone interact. energy: -3.002 local terms energy: -640.123067 where: bonds (distance) C4'-P energy: -125.955 bonds (distance) P-C4' energy: -135.614 flat angles C4'-P-C4' energy: -124.077 flat angles P-C4'-P energy: -91.282 tors. eta vs tors. theta energy: -163.195 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1805.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.514078 (E_RNA) where: Base-Base interactions energy: -1229.217 where: short stacking energy: -497.351 Base-Backbone interact. energy: -2.408 local terms energy: -579.889718 where: bonds (distance) C4'-P energy: -110.027 bonds (distance) P-C4' energy: -126.552 flat angles C4'-P-C4' energy: -116.835 flat angles P-C4'-P energy: -80.135 tors. eta vs tors. theta energy: -146.342 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1628.277801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.277801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.681686 (E_RNA) where: Base-Base interactions energy: -1077.628 where: short stacking energy: -471.033 Base-Backbone interact. energy: -5.286 local terms energy: -556.767409 where: bonds (distance) C4'-P energy: -98.418 bonds (distance) P-C4' energy: -117.775 flat angles C4'-P-C4' energy: -120.604 flat angles P-C4'-P energy: -86.695 tors. eta vs tors. theta energy: -133.276 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1476.043037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.043037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.028956 (E_RNA) where: Base-Base interactions energy: -952.494 where: short stacking energy: -389.774 Base-Backbone interact. energy: 0.554 local terms energy: -535.088131 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -115.129 flat angles C4'-P-C4' energy: -114.491 flat angles P-C4'-P energy: -86.129 tors. eta vs tors. theta energy: -97.653 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1303.790428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.790428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.905725 (E_RNA) where: Base-Base interactions energy: -816.792 where: short stacking energy: -387.524 Base-Backbone interact. energy: 0.805 local terms energy: -494.918068 where: bonds (distance) C4'-P energy: -105.891 bonds (distance) P-C4' energy: -114.213 flat angles C4'-P-C4' energy: -132.795 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -90.934 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1192.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.301048 (E_RNA) where: Base-Base interactions energy: -777.103 where: short stacking energy: -318.009 Base-Backbone interact. energy: 0.192 local terms energy: -434.389627 where: bonds (distance) C4'-P energy: -121.408 bonds (distance) P-C4' energy: -92.228 flat angles C4'-P-C4' energy: -91.365 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 18.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2326.581452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.687574 (E_RNA) where: Base-Base interactions energy: -1559.418 where: short stacking energy: -659.390 Base-Backbone interact. energy: -3.909 local terms energy: -768.360087 where: bonds (distance) C4'-P energy: -145.071 bonds (distance) P-C4' energy: -149.622 flat angles C4'-P-C4' energy: -159.381 flat angles P-C4'-P energy: -107.218 tors. eta vs tors. theta energy: -207.068 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2241.440540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.440540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.843423 (E_RNA) where: Base-Base interactions energy: -1542.341 where: short stacking energy: -675.618 Base-Backbone interact. energy: -1.718 local terms energy: -698.784380 where: bonds (distance) C4'-P energy: -143.156 bonds (distance) P-C4' energy: -134.862 flat angles C4'-P-C4' energy: -145.499 flat angles P-C4'-P energy: -81.164 tors. eta vs tors. theta energy: -194.103 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2063.204207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.244533 (E_RNA) where: Base-Base interactions energy: -1405.277 where: short stacking energy: -587.721 Base-Backbone interact. energy: -2.379 local terms energy: -669.589195 where: bonds (distance) C4'-P energy: -117.674 bonds (distance) P-C4' energy: -146.452 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -92.277 tors. eta vs tors. theta energy: -166.997 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1910.020639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.020639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.755443 (E_RNA) where: Base-Base interactions energy: -1283.389 where: short stacking energy: -575.670 Base-Backbone interact. energy: -0.026 local terms energy: -637.340851 where: bonds (distance) C4'-P energy: -129.073 bonds (distance) P-C4' energy: -124.400 flat angles C4'-P-C4' energy: -137.045 flat angles P-C4'-P energy: -77.324 tors. eta vs tors. theta energy: -169.499 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1853.220494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.220494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.327001 (E_RNA) where: Base-Base interactions energy: -1249.069 where: short stacking energy: -535.519 Base-Backbone interact. energy: -2.539 local terms energy: -607.719329 where: bonds (distance) C4'-P energy: -120.227 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -127.617 flat angles P-C4'-P energy: -84.091 tors. eta vs tors. theta energy: -146.076 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1827.969537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.969537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.023207 (E_RNA) where: Base-Base interactions energy: -1259.850 where: short stacking energy: -557.239 Base-Backbone interact. energy: -1.324 local terms energy: -571.848482 where: bonds (distance) C4'-P energy: -105.984 bonds (distance) P-C4' energy: -110.838 flat angles C4'-P-C4' energy: -136.125 flat angles P-C4'-P energy: -75.007 tors. eta vs tors. theta energy: -143.895 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1586.289732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.289732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.753913 (E_RNA) where: Base-Base interactions energy: -1045.460 where: short stacking energy: -430.664 Base-Backbone interact. energy: -2.581 local terms energy: -545.713054 where: bonds (distance) C4'-P energy: -117.581 bonds (distance) P-C4' energy: -110.052 flat angles C4'-P-C4' energy: -138.646 flat angles P-C4'-P energy: -75.030 tors. eta vs tors. theta energy: -104.403 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1458.069818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.069818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.015278 (E_RNA) where: Base-Base interactions energy: -938.973 where: short stacking energy: -405.460 Base-Backbone interact. energy: 2.313 local terms energy: -528.355235 where: bonds (distance) C4'-P energy: -112.188 bonds (distance) P-C4' energy: -129.252 flat angles C4'-P-C4' energy: -110.676 flat angles P-C4'-P energy: -81.171 tors. eta vs tors. theta energy: -95.068 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1338.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.353734 (E_RNA) where: Base-Base interactions energy: -860.053 where: short stacking energy: -358.418 Base-Backbone interact. energy: -2.420 local terms energy: -480.881073 where: bonds (distance) C4'-P energy: -106.811 bonds (distance) P-C4' energy: -130.036 flat angles C4'-P-C4' energy: -111.991 flat angles P-C4'-P energy: -59.920 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1235.361180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.361180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.550083 (E_RNA) where: Base-Base interactions energy: -798.595 where: short stacking energy: -331.077 Base-Backbone interact. energy: -1.837 local terms energy: -452.118288 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -100.179 flat angles C4'-P-C4' energy: -111.953 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: 17.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2327.984982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.984982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.916245 (E_RNA) where: Base-Base interactions energy: -1555.529 where: short stacking energy: -670.383 Base-Backbone interact. energy: -4.013 local terms energy: -771.374271 where: bonds (distance) C4'-P energy: -139.538 bonds (distance) P-C4' energy: -144.967 flat angles C4'-P-C4' energy: -166.583 flat angles P-C4'-P energy: -107.920 tors. eta vs tors. theta energy: -212.366 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2230.835145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.835145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.078050 (E_RNA) where: Base-Base interactions energy: -1491.491 where: short stacking energy: -660.984 Base-Backbone interact. energy: -3.208 local terms energy: -737.378834 where: bonds (distance) C4'-P energy: -127.454 bonds (distance) P-C4' energy: -140.845 flat angles C4'-P-C4' energy: -159.301 flat angles P-C4'-P energy: -102.469 tors. eta vs tors. theta energy: -207.310 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2043.249616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.209137 (E_RNA) where: Base-Base interactions energy: -1408.181 where: short stacking energy: -575.104 Base-Backbone interact. energy: -0.901 local terms energy: -645.126691 where: bonds (distance) C4'-P energy: -139.926 bonds (distance) P-C4' energy: -124.212 flat angles C4'-P-C4' energy: -148.654 flat angles P-C4'-P energy: -79.762 tors. eta vs tors. theta energy: -152.573 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1955.946772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.946772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.170542 (E_RNA) where: Base-Base interactions energy: -1266.586 where: short stacking energy: -545.130 Base-Backbone interact. energy: -3.885 local terms energy: -694.699911 where: bonds (distance) C4'-P energy: -131.622 bonds (distance) P-C4' energy: -151.780 flat angles C4'-P-C4' energy: -147.232 flat angles P-C4'-P energy: -101.150 tors. eta vs tors. theta energy: -162.915 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1864.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.145244 (E_RNA) where: Base-Base interactions energy: -1265.321 where: short stacking energy: -536.984 Base-Backbone interact. energy: -3.735 local terms energy: -600.089784 where: bonds (distance) C4'-P energy: -130.167 bonds (distance) P-C4' energy: -119.670 flat angles C4'-P-C4' energy: -121.484 flat angles P-C4'-P energy: -79.248 tors. eta vs tors. theta energy: -149.521 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1764.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.449348 (E_RNA) where: Base-Base interactions energy: -1171.570 where: short stacking energy: -503.701 Base-Backbone interact. energy: -1.881 local terms energy: -594.997821 where: bonds (distance) C4'-P energy: -127.687 bonds (distance) P-C4' energy: -114.782 flat angles C4'-P-C4' energy: -139.031 flat angles P-C4'-P energy: -92.703 tors. eta vs tors. theta energy: -120.795 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1664.316196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.316196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.562033 (E_RNA) where: Base-Base interactions energy: -1061.579 where: short stacking energy: -453.931 Base-Backbone interact. energy: 0.027 local terms energy: -609.010508 where: bonds (distance) C4'-P energy: -125.603 bonds (distance) P-C4' energy: -144.864 flat angles C4'-P-C4' energy: -124.427 flat angles P-C4'-P energy: -94.825 tors. eta vs tors. theta energy: -119.291 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1467.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.784922 (E_RNA) where: Base-Base interactions energy: -965.077 where: short stacking energy: -378.263 Base-Backbone interact. energy: -1.142 local terms energy: -510.566361 where: bonds (distance) C4'-P energy: -107.167 bonds (distance) P-C4' energy: -106.974 flat angles C4'-P-C4' energy: -123.016 flat angles P-C4'-P energy: -71.624 tors. eta vs tors. theta energy: -101.786 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1378.818790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.818790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.644806 (E_RNA) where: Base-Base interactions energy: -914.894 where: short stacking energy: -373.243 Base-Backbone interact. energy: 1.275 local terms energy: -479.024944 where: bonds (distance) C4'-P energy: -114.917 bonds (distance) P-C4' energy: -108.754 flat angles C4'-P-C4' energy: -108.953 flat angles P-C4'-P energy: -64.458 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: 13.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1168.691347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.691347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.009062 (E_RNA) where: Base-Base interactions energy: -767.508 where: short stacking energy: -328.391 Base-Backbone interact. energy: -2.628 local terms energy: -417.873256 where: bonds (distance) C4'-P energy: -82.516 bonds (distance) P-C4' energy: -111.719 flat angles C4'-P-C4' energy: -115.173 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 19.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2290.778569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.778569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.843562 (E_RNA) where: Base-Base interactions energy: -1534.356 where: short stacking energy: -690.569 Base-Backbone interact. energy: -1.818 local terms energy: -759.668743 where: bonds (distance) C4'-P energy: -137.855 bonds (distance) P-C4' energy: -137.064 flat angles C4'-P-C4' energy: -167.373 flat angles P-C4'-P energy: -106.484 tors. eta vs tors. theta energy: -210.893 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2197.814705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.814705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.926714 (E_RNA) where: Base-Base interactions energy: -1469.898 where: short stacking energy: -641.499 Base-Backbone interact. energy: -4.169 local terms energy: -724.859526 where: bonds (distance) C4'-P energy: -122.327 bonds (distance) P-C4' energy: -138.513 flat angles C4'-P-C4' energy: -152.783 flat angles P-C4'-P energy: -111.317 tors. eta vs tors. theta energy: -199.920 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2043.470079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.470079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.628349 (E_RNA) where: Base-Base interactions energy: -1403.673 where: short stacking energy: -597.169 Base-Backbone interact. energy: -3.264 local terms energy: -646.691495 where: bonds (distance) C4'-P energy: -127.110 bonds (distance) P-C4' energy: -122.311 flat angles C4'-P-C4' energy: -145.172 flat angles P-C4'-P energy: -89.136 tors. eta vs tors. theta energy: -162.963 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1936.611514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.611514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.530943 (E_RNA) where: Base-Base interactions energy: -1285.377 where: short stacking energy: -548.594 Base-Backbone interact. energy: -3.693 local terms energy: -658.461612 where: bonds (distance) C4'-P energy: -127.985 bonds (distance) P-C4' energy: -122.292 flat angles C4'-P-C4' energy: -149.413 flat angles P-C4'-P energy: -95.458 tors. eta vs tors. theta energy: -163.313 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1862.474787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.474787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.266804 (E_RNA) where: Base-Base interactions energy: -1300.003 where: short stacking energy: -543.848 Base-Backbone interact. energy: -3.381 local terms energy: -565.882236 where: bonds (distance) C4'-P energy: -115.656 bonds (distance) P-C4' energy: -127.088 flat angles C4'-P-C4' energy: -124.340 flat angles P-C4'-P energy: -69.285 tors. eta vs tors. theta energy: -129.514 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1778.076857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.076857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.255018 (E_RNA) where: Base-Base interactions energy: -1218.094 where: short stacking energy: -525.893 Base-Backbone interact. energy: 1.567 local terms energy: -565.727661 where: bonds (distance) C4'-P energy: -104.101 bonds (distance) P-C4' energy: -129.841 flat angles C4'-P-C4' energy: -127.194 flat angles P-C4'-P energy: -70.429 tors. eta vs tors. theta energy: -134.162 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1630.225889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.225889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.720105 (E_RNA) where: Base-Base interactions energy: -1066.134 where: short stacking energy: -451.992 Base-Backbone interact. energy: -3.348 local terms energy: -564.237821 where: bonds (distance) C4'-P energy: -130.003 bonds (distance) P-C4' energy: -107.505 flat angles C4'-P-C4' energy: -129.477 flat angles P-C4'-P energy: -72.595 tors. eta vs tors. theta energy: -124.658 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1469.554769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.554769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.838434 (E_RNA) where: Base-Base interactions energy: -984.846 where: short stacking energy: -424.508 Base-Backbone interact. energy: 0.062 local terms energy: -494.053890 where: bonds (distance) C4'-P energy: -76.026 bonds (distance) P-C4' energy: -107.662 flat angles C4'-P-C4' energy: -137.960 flat angles P-C4'-P energy: -71.464 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1370.300878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.300878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.619839 (E_RNA) where: Base-Base interactions energy: -888.335 where: short stacking energy: -378.742 Base-Backbone interact. energy: -1.018 local terms energy: -491.267207 where: bonds (distance) C4'-P energy: -89.669 bonds (distance) P-C4' energy: -109.241 flat angles C4'-P-C4' energy: -117.350 flat angles P-C4'-P energy: -69.166 tors. eta vs tors. theta energy: -105.840 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1215.575203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.575203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.604858 (E_RNA) where: Base-Base interactions energy: -784.923 where: short stacking energy: -341.987 Base-Backbone interact. energy: 0.695 local terms energy: -456.377151 where: bonds (distance) C4'-P energy: -123.749 bonds (distance) P-C4' energy: -107.819 flat angles C4'-P-C4' energy: -93.437 flat angles P-C4'-P energy: -59.564 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 25.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2285.246419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.246419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.668527 (E_RNA) where: Base-Base interactions energy: -1556.186 where: short stacking energy: -676.235 Base-Backbone interact. energy: -1.222 local terms energy: -732.260388 where: bonds (distance) C4'-P energy: -130.073 bonds (distance) P-C4' energy: -145.239 flat angles C4'-P-C4' energy: -152.922 flat angles P-C4'-P energy: -94.557 tors. eta vs tors. theta energy: -209.469 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2205.222331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.907340 (E_RNA) where: Base-Base interactions energy: -1482.932 where: short stacking energy: -650.007 Base-Backbone interact. energy: -2.918 local terms energy: -721.056802 where: bonds (distance) C4'-P energy: -120.434 bonds (distance) P-C4' energy: -125.270 flat angles C4'-P-C4' energy: -170.397 flat angles P-C4'-P energy: -101.230 tors. eta vs tors. theta energy: -203.726 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2084.278462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.278462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.182650 (E_RNA) where: Base-Base interactions energy: -1421.159 where: short stacking energy: -594.145 Base-Backbone interact. energy: -3.567 local terms energy: -668.456872 where: bonds (distance) C4'-P energy: -125.349 bonds (distance) P-C4' energy: -139.616 flat angles C4'-P-C4' energy: -142.716 flat angles P-C4'-P energy: -100.675 tors. eta vs tors. theta energy: -160.101 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1943.913969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.913969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.050793 (E_RNA) where: Base-Base interactions energy: -1303.340 where: short stacking energy: -572.881 Base-Backbone interact. energy: -3.300 local terms energy: -648.410984 where: bonds (distance) C4'-P energy: -102.442 bonds (distance) P-C4' energy: -131.207 flat angles C4'-P-C4' energy: -152.400 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -172.641 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1834.675515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.675515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.088261 (E_RNA) where: Base-Base interactions energy: -1253.876 where: short stacking energy: -552.145 Base-Backbone interact. energy: -3.398 local terms energy: -583.813970 where: bonds (distance) C4'-P energy: -108.930 bonds (distance) P-C4' energy: -118.330 flat angles C4'-P-C4' energy: -128.008 flat angles P-C4'-P energy: -83.102 tors. eta vs tors. theta energy: -145.444 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1744.726440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.726440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.645790 (E_RNA) where: Base-Base interactions energy: -1142.007 where: short stacking energy: -461.022 Base-Backbone interact. energy: -3.748 local terms energy: -603.890522 where: bonds (distance) C4'-P energy: -117.754 bonds (distance) P-C4' energy: -136.695 flat angles C4'-P-C4' energy: -133.379 flat angles P-C4'-P energy: -89.076 tors. eta vs tors. theta energy: -126.986 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1588.630672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.630672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.080664 (E_RNA) where: Base-Base interactions energy: -1038.829 where: short stacking energy: -424.943 Base-Backbone interact. energy: -1.045 local terms energy: -556.206279 where: bonds (distance) C4'-P energy: -113.280 bonds (distance) P-C4' energy: -124.987 flat angles C4'-P-C4' energy: -122.041 flat angles P-C4'-P energy: -87.541 tors. eta vs tors. theta energy: -108.358 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1532.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.072900 (E_RNA) where: Base-Base interactions energy: -1016.534 where: short stacking energy: -418.957 Base-Backbone interact. energy: 1.061 local terms energy: -519.600475 where: bonds (distance) C4'-P energy: -109.955 bonds (distance) P-C4' energy: -112.036 flat angles C4'-P-C4' energy: -108.133 flat angles P-C4'-P energy: -80.847 tors. eta vs tors. theta energy: -108.629 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1335.644055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.644055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.105510 (E_RNA) where: Base-Base interactions energy: -879.775 where: short stacking energy: -373.061 Base-Backbone interact. energy: 3.132 local terms energy: -464.463336 where: bonds (distance) C4'-P energy: -108.874 bonds (distance) P-C4' energy: -116.132 flat angles C4'-P-C4' energy: -97.807 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1222.708698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.708698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.248585 (E_RNA) where: Base-Base interactions energy: -772.521 where: short stacking energy: -347.882 Base-Backbone interact. energy: -1.942 local terms energy: -471.786039 where: bonds (distance) C4'-P energy: -102.234 bonds (distance) P-C4' energy: -105.990 flat angles C4'-P-C4' energy: -114.486 flat angles P-C4'-P energy: -76.329 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: 23.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2352.931230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.931230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.089356 (E_RNA) where: Base-Base interactions energy: -1556.775 where: short stacking energy: -692.508 Base-Backbone interact. energy: -2.257 local terms energy: -799.057940 where: bonds (distance) C4'-P energy: -150.432 bonds (distance) P-C4' energy: -136.083 flat angles C4'-P-C4' energy: -165.826 flat angles P-C4'-P energy: -121.097 tors. eta vs tors. theta energy: -225.620 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2232.869061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.645567 (E_RNA) where: Base-Base interactions energy: -1481.603 where: short stacking energy: -626.138 Base-Backbone interact. energy: -4.296 local terms energy: -748.746730 where: bonds (distance) C4'-P energy: -148.187 bonds (distance) P-C4' energy: -146.315 flat angles C4'-P-C4' energy: -150.261 flat angles P-C4'-P energy: -105.910 tors. eta vs tors. theta energy: -198.073 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2052.468357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.468357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.368743 (E_RNA) where: Base-Base interactions energy: -1373.727 where: short stacking energy: -576.062 Base-Backbone interact. energy: 2.787 local terms energy: -690.428358 where: bonds (distance) C4'-P energy: -146.086 bonds (distance) P-C4' energy: -137.472 flat angles C4'-P-C4' energy: -137.449 flat angles P-C4'-P energy: -98.572 tors. eta vs tors. theta energy: -170.849 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1981.372262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.372262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.508679 (E_RNA) where: Base-Base interactions energy: -1324.218 where: short stacking energy: -578.939 Base-Backbone interact. energy: -4.463 local terms energy: -662.827356 where: bonds (distance) C4'-P energy: -123.879 bonds (distance) P-C4' energy: -114.621 flat angles C4'-P-C4' energy: -153.429 flat angles P-C4'-P energy: -99.573 tors. eta vs tors. theta energy: -171.326 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1871.763602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.763602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.688955 (E_RNA) where: Base-Base interactions energy: -1262.904 where: short stacking energy: -536.870 Base-Backbone interact. energy: -1.810 local terms energy: -613.975298 where: bonds (distance) C4'-P energy: -114.160 bonds (distance) P-C4' energy: -121.961 flat angles C4'-P-C4' energy: -138.928 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -145.496 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1763.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.180552 (E_RNA) where: Base-Base interactions energy: -1181.104 where: short stacking energy: -508.907 Base-Backbone interact. energy: -0.097 local terms energy: -587.979859 where: bonds (distance) C4'-P energy: -121.466 bonds (distance) P-C4' energy: -116.328 flat angles C4'-P-C4' energy: -121.663 flat angles P-C4'-P energy: -95.214 tors. eta vs tors. theta energy: -133.308 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1606.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.314895 (E_RNA) where: Base-Base interactions energy: -1059.239 where: short stacking energy: -433.153 Base-Backbone interact. energy: 1.657 local terms energy: -552.733761 where: bonds (distance) C4'-P energy: -113.356 bonds (distance) P-C4' energy: -112.447 flat angles C4'-P-C4' energy: -130.926 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -117.489 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1524.368081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.368081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.182901 (E_RNA) where: Base-Base interactions energy: -1005.190 where: short stacking energy: -429.795 Base-Backbone interact. energy: 0.090 local terms energy: -525.082669 where: bonds (distance) C4'-P energy: -106.748 bonds (distance) P-C4' energy: -121.311 flat angles C4'-P-C4' energy: -117.029 flat angles P-C4'-P energy: -74.424 tors. eta vs tors. theta energy: -105.570 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1322.115637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.115637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.728497 (E_RNA) where: Base-Base interactions energy: -853.015 where: short stacking energy: -341.020 Base-Backbone interact. energy: 3.458 local terms energy: -477.172206 where: bonds (distance) C4'-P energy: -108.921 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -124.554 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1230.347759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.347759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.898833 (E_RNA) where: Base-Base interactions energy: -763.573 where: short stacking energy: -313.878 Base-Backbone interact. energy: 0.255 local terms energy: -491.580883 where: bonds (distance) C4'-P energy: -107.324 bonds (distance) P-C4' energy: -107.180 flat angles C4'-P-C4' energy: -126.667 flat angles P-C4'-P energy: -78.576 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 24.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2329.018854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.018854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.668002 (E_RNA) where: Base-Base interactions energy: -1558.613 where: short stacking energy: -676.403 Base-Backbone interact. energy: -4.824 local terms energy: -771.231596 where: bonds (distance) C4'-P energy: -136.676 bonds (distance) P-C4' energy: -147.299 flat angles C4'-P-C4' energy: -158.405 flat angles P-C4'-P energy: -114.296 tors. eta vs tors. theta energy: -214.555 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2209.814078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.814078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.657675 (E_RNA) where: Base-Base interactions energy: -1488.420 where: short stacking energy: -658.602 Base-Backbone interact. energy: -2.126 local terms energy: -721.111810 where: bonds (distance) C4'-P energy: -128.653 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -155.686 flat angles P-C4'-P energy: -107.180 tors. eta vs tors. theta energy: -197.976 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2061.052833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.052833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.639167 (E_RNA) where: Base-Base interactions energy: -1397.112 where: short stacking energy: -592.078 Base-Backbone interact. energy: -0.462 local terms energy: -673.064814 where: bonds (distance) C4'-P energy: -141.002 bonds (distance) P-C4' energy: -120.727 flat angles C4'-P-C4' energy: -148.721 flat angles P-C4'-P energy: -96.777 tors. eta vs tors. theta energy: -165.838 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1951.478667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.478667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.992854 (E_RNA) where: Base-Base interactions energy: -1335.749 where: short stacking energy: -541.511 Base-Backbone interact. energy: -1.551 local terms energy: -620.692613 where: bonds (distance) C4'-P energy: -124.639 bonds (distance) P-C4' energy: -130.161 flat angles C4'-P-C4' energy: -131.686 flat angles P-C4'-P energy: -87.270 tors. eta vs tors. theta energy: -146.936 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1885.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.615150 (E_RNA) where: Base-Base interactions energy: -1245.618 where: short stacking energy: -541.607 Base-Backbone interact. energy: -3.394 local terms energy: -645.602964 where: bonds (distance) C4'-P energy: -144.468 bonds (distance) P-C4' energy: -116.671 flat angles C4'-P-C4' energy: -146.124 flat angles P-C4'-P energy: -94.619 tors. eta vs tors. theta energy: -143.720 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1774.479858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.479858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.224733 (E_RNA) where: Base-Base interactions energy: -1191.733 where: short stacking energy: -506.718 Base-Backbone interact. energy: -2.155 local terms energy: -584.336121 where: bonds (distance) C4'-P energy: -99.962 bonds (distance) P-C4' energy: -134.439 flat angles C4'-P-C4' energy: -125.876 flat angles P-C4'-P energy: -89.036 tors. eta vs tors. theta energy: -135.022 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1592.120768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.120768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.097960 (E_RNA) where: Base-Base interactions energy: -1022.147 where: short stacking energy: -438.816 Base-Backbone interact. energy: -2.272 local terms energy: -573.678523 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -124.074 flat angles C4'-P-C4' energy: -140.707 flat angles P-C4'-P energy: -82.815 tors. eta vs tors. theta energy: -124.067 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1538.237565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.237565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.773447 (E_RNA) where: Base-Base interactions energy: -991.695 where: short stacking energy: -433.419 Base-Backbone interact. energy: 0.549 local terms energy: -555.626638 where: bonds (distance) C4'-P energy: -120.194 bonds (distance) P-C4' energy: -117.372 flat angles C4'-P-C4' energy: -130.636 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -103.733 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1333.051688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.051688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.903498 (E_RNA) where: Base-Base interactions energy: -874.193 where: short stacking energy: -372.306 Base-Backbone interact. energy: 2.138 local terms energy: -465.848998 where: bonds (distance) C4'-P energy: -117.242 bonds (distance) P-C4' energy: -105.281 flat angles C4'-P-C4' energy: -109.296 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1237.633054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.633054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.015227 (E_RNA) where: Base-Base interactions energy: -789.645 where: short stacking energy: -331.061 Base-Backbone interact. energy: -4.364 local terms energy: -464.006956 where: bonds (distance) C4'-P energy: -117.499 bonds (distance) P-C4' energy: -115.929 flat angles C4'-P-C4' energy: -123.939 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 20.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2345.974840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.974840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.208535 (E_RNA) where: Base-Base interactions energy: -1576.686 where: short stacking energy: -696.207 Base-Backbone interact. energy: -2.858 local terms energy: -777.665090 where: bonds (distance) C4'-P energy: -133.033 bonds (distance) P-C4' energy: -155.193 flat angles C4'-P-C4' energy: -162.425 flat angles P-C4'-P energy: -115.957 tors. eta vs tors. theta energy: -211.058 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2181.336430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.336430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.961294 (E_RNA) where: Base-Base interactions energy: -1474.252 where: short stacking energy: -643.513 Base-Backbone interact. energy: -0.161 local terms energy: -707.548825 where: bonds (distance) C4'-P energy: -123.839 bonds (distance) P-C4' energy: -137.409 flat angles C4'-P-C4' energy: -146.212 flat angles P-C4'-P energy: -107.674 tors. eta vs tors. theta energy: -192.415 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2049.399293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.399293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.631499 (E_RNA) where: Base-Base interactions energy: -1394.194 where: short stacking energy: -590.829 Base-Backbone interact. energy: -2.270 local terms energy: -660.168048 where: bonds (distance) C4'-P energy: -124.955 bonds (distance) P-C4' energy: -135.277 flat angles C4'-P-C4' energy: -141.400 flat angles P-C4'-P energy: -82.235 tors. eta vs tors. theta energy: -176.301 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1962.519545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.058104 (E_RNA) where: Base-Base interactions energy: -1332.484 where: short stacking energy: -564.150 Base-Backbone interact. energy: 1.355 local terms energy: -636.928222 where: bonds (distance) C4'-P energy: -133.228 bonds (distance) P-C4' energy: -119.767 flat angles C4'-P-C4' energy: -133.498 flat angles P-C4'-P energy: -88.332 tors. eta vs tors. theta energy: -162.103 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1881.248055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.248055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.358748 (E_RNA) where: Base-Base interactions energy: -1270.336 where: short stacking energy: -533.787 Base-Backbone interact. energy: -2.324 local terms energy: -623.698722 where: bonds (distance) C4'-P energy: -125.016 bonds (distance) P-C4' energy: -115.359 flat angles C4'-P-C4' energy: -120.899 flat angles P-C4'-P energy: -90.604 tors. eta vs tors. theta energy: -171.820 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1775.595991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.595991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.004260 (E_RNA) where: Base-Base interactions energy: -1172.857 where: short stacking energy: -478.877 Base-Backbone interact. energy: -1.763 local terms energy: -605.383625 where: bonds (distance) C4'-P energy: -129.355 bonds (distance) P-C4' energy: -112.955 flat angles C4'-P-C4' energy: -125.155 flat angles P-C4'-P energy: -92.153 tors. eta vs tors. theta energy: -145.765 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1614.852423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.852423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.174197 (E_RNA) where: Base-Base interactions energy: -1068.998 where: short stacking energy: -474.595 Base-Backbone interact. energy: 2.535 local terms energy: -555.710533 where: bonds (distance) C4'-P energy: -130.393 bonds (distance) P-C4' energy: -98.227 flat angles C4'-P-C4' energy: -123.366 flat angles P-C4'-P energy: -77.718 tors. eta vs tors. theta energy: -126.007 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1563.977233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.977233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.444425 (E_RNA) where: Base-Base interactions energy: -1015.935 where: short stacking energy: -430.391 Base-Backbone interact. energy: 1.220 local terms energy: -552.729410 where: bonds (distance) C4'-P energy: -117.634 bonds (distance) P-C4' energy: -111.532 flat angles C4'-P-C4' energy: -141.450 flat angles P-C4'-P energy: -70.301 tors. eta vs tors. theta energy: -111.812 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1327.979215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.979215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.121948 (E_RNA) where: Base-Base interactions energy: -884.663 where: short stacking energy: -371.896 Base-Backbone interact. energy: -3.063 local terms energy: -444.396327 where: bonds (distance) C4'-P energy: -99.381 bonds (distance) P-C4' energy: -104.422 flat angles C4'-P-C4' energy: -114.357 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -79.411 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1267.296796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.729768 (E_RNA) where: Base-Base interactions energy: -813.528 where: short stacking energy: -354.278 Base-Backbone interact. energy: -2.597 local terms energy: -474.605189 where: bonds (distance) C4'-P energy: -107.720 bonds (distance) P-C4' energy: -121.394 flat angles C4'-P-C4' energy: -106.382 flat angles P-C4'-P energy: -72.730 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: 23.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2340.969709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.969709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.501959 (E_RNA) where: Base-Base interactions energy: -1578.136 where: short stacking energy: -670.013 Base-Backbone interact. energy: -6.405 local terms energy: -760.960479 where: bonds (distance) C4'-P energy: -142.616 bonds (distance) P-C4' energy: -143.441 flat angles C4'-P-C4' energy: -160.292 flat angles P-C4'-P energy: -106.545 tors. eta vs tors. theta energy: -208.066 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2237.904150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.904150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.867322 (E_RNA) where: Base-Base interactions energy: -1524.136 where: short stacking energy: -665.529 Base-Backbone interact. energy: 0.028 local terms energy: -714.759300 where: bonds (distance) C4'-P energy: -131.727 bonds (distance) P-C4' energy: -124.175 flat angles C4'-P-C4' energy: -148.676 flat angles P-C4'-P energy: -106.066 tors. eta vs tors. theta energy: -204.116 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2050.531908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.531908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.282093 (E_RNA) where: Base-Base interactions energy: -1386.033 where: short stacking energy: -597.839 Base-Backbone interact. energy: -4.102 local terms energy: -668.146788 where: bonds (distance) C4'-P energy: -130.847 bonds (distance) P-C4' energy: -125.860 flat angles C4'-P-C4' energy: -133.777 flat angles P-C4'-P energy: -104.117 tors. eta vs tors. theta energy: -173.546 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1977.712722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.712722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.033503 (E_RNA) where: Base-Base interactions energy: -1365.555 where: short stacking energy: -569.270 Base-Backbone interact. energy: 3.727 local terms energy: -624.206063 where: bonds (distance) C4'-P energy: -99.157 bonds (distance) P-C4' energy: -144.406 flat angles C4'-P-C4' energy: -130.498 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -158.141 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1891.603942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.603942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.707139 (E_RNA) where: Base-Base interactions energy: -1271.490 where: short stacking energy: -552.109 Base-Backbone interact. energy: -2.205 local terms energy: -628.011956 where: bonds (distance) C4'-P energy: -119.102 bonds (distance) P-C4' energy: -111.773 flat angles C4'-P-C4' energy: -145.025 flat angles P-C4'-P energy: -83.939 tors. eta vs tors. theta energy: -168.173 Dist. restrs. and SS energy: 10.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1748.905681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.905681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.780231 (E_RNA) where: Base-Base interactions energy: -1167.515 where: short stacking energy: -510.348 Base-Backbone interact. energy: -0.742 local terms energy: -591.523618 where: bonds (distance) C4'-P energy: -123.318 bonds (distance) P-C4' energy: -122.385 flat angles C4'-P-C4' energy: -128.341 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -130.517 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1596.375408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.375408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.325936 (E_RNA) where: Base-Base interactions energy: -1036.436 where: short stacking energy: -414.806 Base-Backbone interact. energy: -4.510 local terms energy: -566.379982 where: bonds (distance) C4'-P energy: -112.075 bonds (distance) P-C4' energy: -122.387 flat angles C4'-P-C4' energy: -124.851 flat angles P-C4'-P energy: -93.885 tors. eta vs tors. theta energy: -113.181 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1537.661009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.661009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.572116 (E_RNA) where: Base-Base interactions energy: -978.176 where: short stacking energy: -412.912 Base-Backbone interact. energy: -2.841 local terms energy: -560.555188 where: bonds (distance) C4'-P energy: -113.877 bonds (distance) P-C4' energy: -121.614 flat angles C4'-P-C4' energy: -126.178 flat angles P-C4'-P energy: -102.326 tors. eta vs tors. theta energy: -96.560 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1377.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.805512 (E_RNA) where: Base-Base interactions energy: -896.615 where: short stacking energy: -375.810 Base-Backbone interact. energy: -4.074 local terms energy: -483.116176 where: bonds (distance) C4'-P energy: -111.351 bonds (distance) P-C4' energy: -110.651 flat angles C4'-P-C4' energy: -106.841 flat angles P-C4'-P energy: -81.920 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1259.438822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.438822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.811368 (E_RNA) where: Base-Base interactions energy: -813.342 where: short stacking energy: -356.318 Base-Backbone interact. energy: 0.085 local terms energy: -457.554443 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -109.390 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -92.416 Dist. restrs. and SS energy: 11.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2336.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.869183 (E_RNA) where: Base-Base interactions energy: -1571.504 where: short stacking energy: -660.861 Base-Backbone interact. energy: -4.387 local terms energy: -764.977932 where: bonds (distance) C4'-P energy: -140.999 bonds (distance) P-C4' energy: -147.029 flat angles C4'-P-C4' energy: -167.038 flat angles P-C4'-P energy: -96.352 tors. eta vs tors. theta energy: -213.561 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2200.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.316686 (E_RNA) where: Base-Base interactions energy: -1475.932 where: short stacking energy: -656.662 Base-Backbone interact. energy: -0.643 local terms energy: -726.741790 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -143.582 flat angles C4'-P-C4' energy: -144.461 flat angles P-C4'-P energy: -107.665 tors. eta vs tors. theta energy: -195.922 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2025.695404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.695404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.956188 (E_RNA) where: Base-Base interactions energy: -1368.574 where: short stacking energy: -572.101 Base-Backbone interact. energy: -1.012 local terms energy: -663.369657 where: bonds (distance) C4'-P energy: -125.306 bonds (distance) P-C4' energy: -143.327 flat angles C4'-P-C4' energy: -145.106 flat angles P-C4'-P energy: -88.035 tors. eta vs tors. theta energy: -161.596 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1988.912619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.912619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.254276 (E_RNA) where: Base-Base interactions energy: -1347.564 where: short stacking energy: -583.210 Base-Backbone interact. energy: 1.422 local terms energy: -653.111416 where: bonds (distance) C4'-P energy: -139.630 bonds (distance) P-C4' energy: -127.893 flat angles C4'-P-C4' energy: -131.384 flat angles P-C4'-P energy: -94.365 tors. eta vs tors. theta energy: -159.840 Dist. restrs. and SS energy: 10.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1812.668302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.668302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.246792 (E_RNA) where: Base-Base interactions energy: -1189.517 where: short stacking energy: -510.083 Base-Backbone interact. energy: 1.198 local terms energy: -636.927598 where: bonds (distance) C4'-P energy: -130.055 bonds (distance) P-C4' energy: -129.569 flat angles C4'-P-C4' energy: -130.795 flat angles P-C4'-P energy: -97.707 tors. eta vs tors. theta energy: -148.801 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1819.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.953439 (E_RNA) where: Base-Base interactions energy: -1227.991 where: short stacking energy: -500.402 Base-Backbone interact. energy: -3.590 local terms energy: -597.372256 where: bonds (distance) C4'-P energy: -125.087 bonds (distance) P-C4' energy: -123.056 flat angles C4'-P-C4' energy: -130.223 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -142.022 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1589.284649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.284649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.427597 (E_RNA) where: Base-Base interactions energy: -1012.402 where: short stacking energy: -439.041 Base-Backbone interact. energy: -3.046 local terms energy: -575.979800 where: bonds (distance) C4'-P energy: -112.312 bonds (distance) P-C4' energy: -121.185 flat angles C4'-P-C4' energy: -136.624 flat angles P-C4'-P energy: -91.843 tors. eta vs tors. theta energy: -114.015 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1488.077848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.077848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.966215 (E_RNA) where: Base-Base interactions energy: -958.928 where: short stacking energy: -381.282 Base-Backbone interact. energy: -3.374 local terms energy: -536.664040 where: bonds (distance) C4'-P energy: -114.546 bonds (distance) P-C4' energy: -129.453 flat angles C4'-P-C4' energy: -139.952 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1368.140617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.140617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.274158 (E_RNA) where: Base-Base interactions energy: -860.154 where: short stacking energy: -342.758 Base-Backbone interact. energy: 2.127 local terms energy: -518.247890 where: bonds (distance) C4'-P energy: -120.618 bonds (distance) P-C4' energy: -122.936 flat angles C4'-P-C4' energy: -115.743 flat angles P-C4'-P energy: -88.312 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1252.538824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.538824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.341591 (E_RNA) where: Base-Base interactions energy: -803.159 where: short stacking energy: -339.421 Base-Backbone interact. energy: 7.475 local terms energy: -476.657303 where: bonds (distance) C4'-P energy: -125.058 bonds (distance) P-C4' energy: -98.954 flat angles C4'-P-C4' energy: -102.007 flat angles P-C4'-P energy: -72.830 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: 19.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2338.414728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.837636 (E_RNA) where: Base-Base interactions energy: -1597.101 where: short stacking energy: -685.219 Base-Backbone interact. energy: -4.160 local terms energy: -745.576782 where: bonds (distance) C4'-P energy: -129.185 bonds (distance) P-C4' energy: -143.910 flat angles C4'-P-C4' energy: -148.266 flat angles P-C4'-P energy: -110.341 tors. eta vs tors. theta energy: -213.876 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2182.715199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.199998 (E_RNA) where: Base-Base interactions energy: -1466.568 where: short stacking energy: -638.382 Base-Backbone interact. energy: -1.583 local terms energy: -716.049347 where: bonds (distance) C4'-P energy: -122.760 bonds (distance) P-C4' energy: -142.753 flat angles C4'-P-C4' energy: -157.545 flat angles P-C4'-P energy: -92.164 tors. eta vs tors. theta energy: -200.827 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2029.347357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.347357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.616173 (E_RNA) where: Base-Base interactions energy: -1386.312 where: short stacking energy: -586.736 Base-Backbone interact. energy: -3.575 local terms energy: -649.728770 where: bonds (distance) C4'-P energy: -124.800 bonds (distance) P-C4' energy: -120.171 flat angles C4'-P-C4' energy: -148.626 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -165.311 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1978.814857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.814857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.846668 (E_RNA) where: Base-Base interactions energy: -1316.067 where: short stacking energy: -562.630 Base-Backbone interact. energy: -2.551 local terms energy: -670.228564 where: bonds (distance) C4'-P energy: -143.880 bonds (distance) P-C4' energy: -128.152 flat angles C4'-P-C4' energy: -142.293 flat angles P-C4'-P energy: -88.730 tors. eta vs tors. theta energy: -167.174 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1858.392565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.392565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.013211 (E_RNA) where: Base-Base interactions energy: -1195.633 where: short stacking energy: -539.224 Base-Backbone interact. energy: -0.013 local terms energy: -670.367176 where: bonds (distance) C4'-P energy: -129.492 bonds (distance) P-C4' energy: -137.491 flat angles C4'-P-C4' energy: -144.398 flat angles P-C4'-P energy: -96.192 tors. eta vs tors. theta energy: -162.793 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1731.554634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.554634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.688915 (E_RNA) where: Base-Base interactions energy: -1127.006 where: short stacking energy: -531.384 Base-Backbone interact. energy: -3.193 local terms energy: -608.490249 where: bonds (distance) C4'-P energy: -124.550 bonds (distance) P-C4' energy: -134.079 flat angles C4'-P-C4' energy: -121.567 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -152.897 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1625.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.074821 (E_RNA) where: Base-Base interactions energy: -1056.078 where: short stacking energy: -462.683 Base-Backbone interact. energy: 0.571 local terms energy: -571.568500 where: bonds (distance) C4'-P energy: -113.270 bonds (distance) P-C4' energy: -123.051 flat angles C4'-P-C4' energy: -125.718 flat angles P-C4'-P energy: -87.349 tors. eta vs tors. theta energy: -122.181 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1474.598287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.598287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.148373 (E_RNA) where: Base-Base interactions energy: -988.180 where: short stacking energy: -405.952 Base-Backbone interact. energy: -2.117 local terms energy: -500.851445 where: bonds (distance) C4'-P energy: -110.745 bonds (distance) P-C4' energy: -113.409 flat angles C4'-P-C4' energy: -102.458 flat angles P-C4'-P energy: -81.627 tors. eta vs tors. theta energy: -92.612 Dist. restrs. and SS energy: 16.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1314.828293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.828293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.890362 (E_RNA) where: Base-Base interactions energy: -835.521 where: short stacking energy: -353.157 Base-Backbone interact. energy: -4.429 local terms energy: -482.940335 where: bonds (distance) C4'-P energy: -109.750 bonds (distance) P-C4' energy: -111.635 flat angles C4'-P-C4' energy: -121.321 flat angles P-C4'-P energy: -83.905 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1248.228014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.228014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.305758 (E_RNA) where: Base-Base interactions energy: -794.698 where: short stacking energy: -332.708 Base-Backbone interact. energy: -3.947 local terms energy: -462.660512 where: bonds (distance) C4'-P energy: -109.408 bonds (distance) P-C4' energy: -114.369 flat angles C4'-P-C4' energy: -112.641 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2306.535281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.149229 (E_RNA) where: Base-Base interactions energy: -1556.795 where: short stacking energy: -661.143 Base-Backbone interact. energy: -2.405 local terms energy: -752.949739 where: bonds (distance) C4'-P energy: -135.895 bonds (distance) P-C4' energy: -139.879 flat angles C4'-P-C4' energy: -160.452 flat angles P-C4'-P energy: -108.158 tors. eta vs tors. theta energy: -208.565 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2220.599248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.599248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.902714 (E_RNA) where: Base-Base interactions energy: -1501.472 where: short stacking energy: -688.157 Base-Backbone interact. energy: 2.369 local terms energy: -722.800526 where: bonds (distance) C4'-P energy: -121.393 bonds (distance) P-C4' energy: -120.445 flat angles C4'-P-C4' energy: -165.928 flat angles P-C4'-P energy: -95.955 tors. eta vs tors. theta energy: -219.080 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2079.603507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.603507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.484612 (E_RNA) where: Base-Base interactions energy: -1422.434 where: short stacking energy: -595.512 Base-Backbone interact. energy: -1.664 local terms energy: -661.387268 where: bonds (distance) C4'-P energy: -127.475 bonds (distance) P-C4' energy: -125.813 flat angles C4'-P-C4' energy: -148.724 flat angles P-C4'-P energy: -80.361 tors. eta vs tors. theta energy: -179.014 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1978.528817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.528817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.337854 (E_RNA) where: Base-Base interactions energy: -1323.219 where: short stacking energy: -571.006 Base-Backbone interact. energy: 4.178 local terms energy: -669.296986 where: bonds (distance) C4'-P energy: -116.488 bonds (distance) P-C4' energy: -137.010 flat angles C4'-P-C4' energy: -147.073 flat angles P-C4'-P energy: -102.623 tors. eta vs tors. theta energy: -166.102 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1840.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.207031 (E_RNA) where: Base-Base interactions energy: -1258.189 where: short stacking energy: -522.670 Base-Backbone interact. energy: -2.949 local terms energy: -589.069007 where: bonds (distance) C4'-P energy: -119.795 bonds (distance) P-C4' energy: -125.206 flat angles C4'-P-C4' energy: -120.495 flat angles P-C4'-P energy: -80.717 tors. eta vs tors. theta energy: -142.856 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1776.614890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.614890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.186026 (E_RNA) where: Base-Base interactions energy: -1197.599 where: short stacking energy: -537.372 Base-Backbone interact. energy: -1.091 local terms energy: -588.495631 where: bonds (distance) C4'-P energy: -107.773 bonds (distance) P-C4' energy: -132.563 flat angles C4'-P-C4' energy: -117.869 flat angles P-C4'-P energy: -77.957 tors. eta vs tors. theta energy: -152.334 Dist. restrs. and SS energy: 10.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1598.677617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.677617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.318548 (E_RNA) where: Base-Base interactions energy: -1083.974 where: short stacking energy: -460.209 Base-Backbone interact. energy: 6.827 local terms energy: -523.171325 where: bonds (distance) C4'-P energy: -99.958 bonds (distance) P-C4' energy: -120.513 flat angles C4'-P-C4' energy: -118.529 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -108.098 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1513.456322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.988717 (E_RNA) where: Base-Base interactions energy: -1031.933 where: short stacking energy: -429.776 Base-Backbone interact. energy: -2.827 local terms energy: -487.227958 where: bonds (distance) C4'-P energy: -87.090 bonds (distance) P-C4' energy: -108.740 flat angles C4'-P-C4' energy: -121.449 flat angles P-C4'-P energy: -69.577 tors. eta vs tors. theta energy: -100.373 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1412.706432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.706432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.383989 (E_RNA) where: Base-Base interactions energy: -923.556 where: short stacking energy: -397.681 Base-Backbone interact. energy: 1.362 local terms energy: -503.189568 where: bonds (distance) C4'-P energy: -98.087 bonds (distance) P-C4' energy: -119.532 flat angles C4'-P-C4' energy: -129.938 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -93.048 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1320.970970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.970970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.439589 (E_RNA) where: Base-Base interactions energy: -862.972 where: short stacking energy: -334.325 Base-Backbone interact. energy: -2.827 local terms energy: -465.640776 where: bonds (distance) C4'-P energy: -114.959 bonds (distance) P-C4' energy: -98.685 flat angles C4'-P-C4' energy: -110.053 flat angles P-C4'-P energy: -63.121 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2334.466322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.466322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.073166 (E_RNA) where: Base-Base interactions energy: -1597.893 where: short stacking energy: -660.742 Base-Backbone interact. energy: -1.431 local terms energy: -737.748893 where: bonds (distance) C4'-P energy: -132.864 bonds (distance) P-C4' energy: -148.404 flat angles C4'-P-C4' energy: -159.737 flat angles P-C4'-P energy: -91.617 tors. eta vs tors. theta energy: -205.127 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2202.950769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.950769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.542626 (E_RNA) where: Base-Base interactions energy: -1494.521 where: short stacking energy: -646.497 Base-Backbone interact. energy: -2.353 local terms energy: -707.669472 where: bonds (distance) C4'-P energy: -126.294 bonds (distance) P-C4' energy: -138.221 flat angles C4'-P-C4' energy: -151.661 flat angles P-C4'-P energy: -97.331 tors. eta vs tors. theta energy: -194.162 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2039.502376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.502376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.164713 (E_RNA) where: Base-Base interactions energy: -1366.038 where: short stacking energy: -579.340 Base-Backbone interact. energy: -3.022 local terms energy: -679.105128 where: bonds (distance) C4'-P energy: -123.400 bonds (distance) P-C4' energy: -123.532 flat angles C4'-P-C4' energy: -162.252 flat angles P-C4'-P energy: -98.488 tors. eta vs tors. theta energy: -171.434 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1980.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.481869 (E_RNA) where: Base-Base interactions energy: -1333.190 where: short stacking energy: -552.313 Base-Backbone interact. energy: -3.967 local terms energy: -653.325031 where: bonds (distance) C4'-P energy: -110.003 bonds (distance) P-C4' energy: -140.691 flat angles C4'-P-C4' energy: -153.716 flat angles P-C4'-P energy: -95.003 tors. eta vs tors. theta energy: -153.912 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1830.259777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.259777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.097240 (E_RNA) where: Base-Base interactions energy: -1239.229 where: short stacking energy: -523.594 Base-Backbone interact. energy: -2.875 local terms energy: -595.992544 where: bonds (distance) C4'-P energy: -117.014 bonds (distance) P-C4' energy: -128.723 flat angles C4'-P-C4' energy: -141.301 flat angles P-C4'-P energy: -69.632 tors. eta vs tors. theta energy: -139.323 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1778.192563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.192563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.819797 (E_RNA) where: Base-Base interactions energy: -1200.059 where: short stacking energy: -513.113 Base-Backbone interact. energy: -0.333 local terms energy: -584.427940 where: bonds (distance) C4'-P energy: -96.165 bonds (distance) P-C4' energy: -119.051 flat angles C4'-P-C4' energy: -136.692 flat angles P-C4'-P energy: -86.531 tors. eta vs tors. theta energy: -145.989 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1549.601451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.601451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.865202 (E_RNA) where: Base-Base interactions energy: -990.336 where: short stacking energy: -429.971 Base-Backbone interact. energy: -0.706 local terms energy: -562.823305 where: bonds (distance) C4'-P energy: -107.447 bonds (distance) P-C4' energy: -123.768 flat angles C4'-P-C4' energy: -129.728 flat angles P-C4'-P energy: -83.899 tors. eta vs tors. theta energy: -117.982 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1522.737156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.737156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.274428 (E_RNA) where: Base-Base interactions energy: -971.658 where: short stacking energy: -424.386 Base-Backbone interact. energy: -0.252 local terms energy: -557.364172 where: bonds (distance) C4'-P energy: -118.774 bonds (distance) P-C4' energy: -130.646 flat angles C4'-P-C4' energy: -121.958 flat angles P-C4'-P energy: -75.999 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1359.777711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.777711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.604864 (E_RNA) where: Base-Base interactions energy: -893.028 where: short stacking energy: -370.991 Base-Backbone interact. energy: -1.785 local terms energy: -482.792237 where: bonds (distance) C4'-P energy: -118.663 bonds (distance) P-C4' energy: -105.433 flat angles C4'-P-C4' energy: -107.829 flat angles P-C4'-P energy: -72.119 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 17.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1306.633695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.633695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.088302 (E_RNA) where: Base-Base interactions energy: -872.195 where: short stacking energy: -363.047 Base-Backbone interact. energy: -0.548 local terms energy: -450.345261 where: bonds (distance) C4'-P energy: -114.251 bonds (distance) P-C4' energy: -102.459 flat angles C4'-P-C4' energy: -108.828 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: 16.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2321.994837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.994837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.762913 (E_RNA) where: Base-Base interactions energy: -1590.139 where: short stacking energy: -688.040 Base-Backbone interact. energy: -1.094 local terms energy: -735.530204 where: bonds (distance) C4'-P energy: -138.523 bonds (distance) P-C4' energy: -139.337 flat angles C4'-P-C4' energy: -141.547 flat angles P-C4'-P energy: -109.709 tors. eta vs tors. theta energy: -206.414 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2215.963655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.963655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.763684 (E_RNA) where: Base-Base interactions energy: -1490.022 where: short stacking energy: -673.920 Base-Backbone interact. energy: -2.153 local terms energy: -725.587788 where: bonds (distance) C4'-P energy: -137.252 bonds (distance) P-C4' energy: -137.320 flat angles C4'-P-C4' energy: -153.699 flat angles P-C4'-P energy: -91.761 tors. eta vs tors. theta energy: -205.555 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2078.961113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.961113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.213060 (E_RNA) where: Base-Base interactions energy: -1409.798 where: short stacking energy: -598.560 Base-Backbone interact. energy: -2.412 local terms energy: -677.003172 where: bonds (distance) C4'-P energy: -124.501 bonds (distance) P-C4' energy: -129.488 flat angles C4'-P-C4' energy: -155.934 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -170.933 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1977.169785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.169785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.282630 (E_RNA) where: Base-Base interactions energy: -1355.603 where: short stacking energy: -553.610 Base-Backbone interact. energy: -1.621 local terms energy: -630.059076 where: bonds (distance) C4'-P energy: -115.059 bonds (distance) P-C4' energy: -139.817 flat angles C4'-P-C4' energy: -131.827 flat angles P-C4'-P energy: -94.695 tors. eta vs tors. theta energy: -148.662 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1905.580370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.580370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.410705 (E_RNA) where: Base-Base interactions energy: -1250.127 where: short stacking energy: -555.469 Base-Backbone interact. energy: -1.003 local terms energy: -661.281455 where: bonds (distance) C4'-P energy: -121.847 bonds (distance) P-C4' energy: -122.605 flat angles C4'-P-C4' energy: -151.110 flat angles P-C4'-P energy: -103.134 tors. eta vs tors. theta energy: -162.586 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1741.668944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.668944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.125930 (E_RNA) where: Base-Base interactions energy: -1150.454 where: short stacking energy: -502.140 Base-Backbone interact. energy: -1.645 local terms energy: -602.027403 where: bonds (distance) C4'-P energy: -111.309 bonds (distance) P-C4' energy: -128.018 flat angles C4'-P-C4' energy: -148.137 flat angles P-C4'-P energy: -76.297 tors. eta vs tors. theta energy: -138.267 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1571.417497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.417497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.378640 (E_RNA) where: Base-Base interactions energy: -1014.954 where: short stacking energy: -443.534 Base-Backbone interact. energy: -1.212 local terms energy: -559.212711 where: bonds (distance) C4'-P energy: -117.634 bonds (distance) P-C4' energy: -122.708 flat angles C4'-P-C4' energy: -129.721 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -116.766 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1445.778593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.778593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.356914 (E_RNA) where: Base-Base interactions energy: -966.767 where: short stacking energy: -415.970 Base-Backbone interact. energy: -3.692 local terms energy: -491.898262 where: bonds (distance) C4'-P energy: -111.078 bonds (distance) P-C4' energy: -107.090 flat angles C4'-P-C4' energy: -118.531 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -92.808 Dist. restrs. and SS energy: 16.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1426.741865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.741865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.047335 (E_RNA) where: Base-Base interactions energy: -951.764 where: short stacking energy: -382.414 Base-Backbone interact. energy: 2.175 local terms energy: -502.458370 where: bonds (distance) C4'-P energy: -115.027 bonds (distance) P-C4' energy: -116.264 flat angles C4'-P-C4' energy: -122.366 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: 25.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1301.799170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.846147 (E_RNA) where: Base-Base interactions energy: -859.104 where: short stacking energy: -355.452 Base-Backbone interact. energy: 6.716 local terms energy: -458.458128 where: bonds (distance) C4'-P energy: -122.531 bonds (distance) P-C4' energy: -93.562 flat angles C4'-P-C4' energy: -103.804 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2310.489413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.489413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.603559 (E_RNA) where: Base-Base interactions energy: -1564.819 where: short stacking energy: -672.416 Base-Backbone interact. energy: -2.957 local terms energy: -746.827709 where: bonds (distance) C4'-P energy: -136.412 bonds (distance) P-C4' energy: -146.756 flat angles C4'-P-C4' energy: -165.484 flat angles P-C4'-P energy: -94.343 tors. eta vs tors. theta energy: -203.833 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2190.881099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.881099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.631719 (E_RNA) where: Base-Base interactions energy: -1459.427 where: short stacking energy: -637.149 Base-Backbone interact. energy: -1.921 local terms energy: -731.284088 where: bonds (distance) C4'-P energy: -124.302 bonds (distance) P-C4' energy: -146.986 flat angles C4'-P-C4' energy: -162.850 flat angles P-C4'-P energy: -104.662 tors. eta vs tors. theta energy: -192.485 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2025.465421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.465421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.261324 (E_RNA) where: Base-Base interactions energy: -1368.850 where: short stacking energy: -591.141 Base-Backbone interact. energy: 0.338 local terms energy: -666.749933 where: bonds (distance) C4'-P energy: -132.543 bonds (distance) P-C4' energy: -126.881 flat angles C4'-P-C4' energy: -145.143 flat angles P-C4'-P energy: -99.591 tors. eta vs tors. theta energy: -162.592 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1991.904126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.904126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.810933 (E_RNA) where: Base-Base interactions energy: -1328.355 where: short stacking energy: -564.592 Base-Backbone interact. energy: -3.397 local terms energy: -670.059250 where: bonds (distance) C4'-P energy: -137.028 bonds (distance) P-C4' energy: -135.703 flat angles C4'-P-C4' energy: -134.241 flat angles P-C4'-P energy: -112.194 tors. eta vs tors. theta energy: -150.893 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1898.212170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.212170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.915976 (E_RNA) where: Base-Base interactions energy: -1266.368 where: short stacking energy: -533.540 Base-Backbone interact. energy: -2.399 local terms energy: -634.149192 where: bonds (distance) C4'-P energy: -125.607 bonds (distance) P-C4' energy: -129.086 flat angles C4'-P-C4' energy: -140.055 flat angles P-C4'-P energy: -79.026 tors. eta vs tors. theta energy: -160.375 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1775.737048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.737048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.566588 (E_RNA) where: Base-Base interactions energy: -1196.763 where: short stacking energy: -549.542 Base-Backbone interact. energy: -1.853 local terms energy: -595.950309 where: bonds (distance) C4'-P energy: -129.872 bonds (distance) P-C4' energy: -106.266 flat angles C4'-P-C4' energy: -131.561 flat angles P-C4'-P energy: -83.814 tors. eta vs tors. theta energy: -144.437 Dist. restrs. and SS energy: 18.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1611.302765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.302765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.828812 (E_RNA) where: Base-Base interactions energy: -1030.029 where: short stacking energy: -443.605 Base-Backbone interact. energy: -2.542 local terms energy: -584.257300 where: bonds (distance) C4'-P energy: -109.895 bonds (distance) P-C4' energy: -115.684 flat angles C4'-P-C4' energy: -150.829 flat angles P-C4'-P energy: -73.809 tors. eta vs tors. theta energy: -134.040 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1459.433822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.433822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.198502 (E_RNA) where: Base-Base interactions energy: -969.310 where: short stacking energy: -430.661 Base-Backbone interact. energy: 1.390 local terms energy: -513.278585 where: bonds (distance) C4'-P energy: -103.782 bonds (distance) P-C4' energy: -126.944 flat angles C4'-P-C4' energy: -113.934 flat angles P-C4'-P energy: -67.610 tors. eta vs tors. theta energy: -101.009 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1419.302033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.302033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.719353 (E_RNA) where: Base-Base interactions energy: -913.498 where: short stacking energy: -388.886 Base-Backbone interact. energy: 3.177 local terms energy: -520.398416 where: bonds (distance) C4'-P energy: -128.038 bonds (distance) P-C4' energy: -111.013 flat angles C4'-P-C4' energy: -120.089 flat angles P-C4'-P energy: -69.913 tors. eta vs tors. theta energy: -91.346 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1351.996382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.996382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.454373 (E_RNA) where: Base-Base interactions energy: -894.881 where: short stacking energy: -375.851 Base-Backbone interact. energy: 6.580 local terms energy: -475.153249 where: bonds (distance) C4'-P energy: -92.032 bonds (distance) P-C4' energy: -103.739 flat angles C4'-P-C4' energy: -111.422 flat angles P-C4'-P energy: -80.983 tors. eta vs tors. theta energy: -86.977 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2342.921461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.921461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.849566 (E_RNA) where: Base-Base interactions energy: -1571.040 where: short stacking energy: -681.791 Base-Backbone interact. energy: -1.448 local terms energy: -775.361354 where: bonds (distance) C4'-P energy: -148.838 bonds (distance) P-C4' energy: -152.448 flat angles C4'-P-C4' energy: -162.669 flat angles P-C4'-P energy: -103.096 tors. eta vs tors. theta energy: -208.311 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2177.450706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.450706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.474900 (E_RNA) where: Base-Base interactions energy: -1459.722 where: short stacking energy: -649.430 Base-Backbone interact. energy: -5.266 local terms energy: -713.487133 where: bonds (distance) C4'-P energy: -130.555 bonds (distance) P-C4' energy: -131.558 flat angles C4'-P-C4' energy: -166.322 flat angles P-C4'-P energy: -94.456 tors. eta vs tors. theta energy: -190.595 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2041.374813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.374813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.059132 (E_RNA) where: Base-Base interactions energy: -1352.136 where: short stacking energy: -572.090 Base-Backbone interact. energy: -0.481 local terms energy: -700.442116 where: bonds (distance) C4'-P energy: -137.136 bonds (distance) P-C4' energy: -136.270 flat angles C4'-P-C4' energy: -143.297 flat angles P-C4'-P energy: -111.800 tors. eta vs tors. theta energy: -171.939 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1977.581767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.581767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.770172 (E_RNA) where: Base-Base interactions energy: -1339.513 where: short stacking energy: -555.783 Base-Backbone interact. energy: 0.201 local terms energy: -647.457770 where: bonds (distance) C4'-P energy: -126.099 bonds (distance) P-C4' energy: -136.635 flat angles C4'-P-C4' energy: -133.071 flat angles P-C4'-P energy: -104.129 tors. eta vs tors. theta energy: -147.523 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1893.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.122048 (E_RNA) where: Base-Base interactions energy: -1272.582 where: short stacking energy: -536.165 Base-Backbone interact. energy: -3.481 local terms energy: -623.059594 where: bonds (distance) C4'-P energy: -117.734 bonds (distance) P-C4' energy: -123.044 flat angles C4'-P-C4' energy: -142.209 flat angles P-C4'-P energy: -95.785 tors. eta vs tors. theta energy: -144.287 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1771.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.921248 (E_RNA) where: Base-Base interactions energy: -1171.433 where: short stacking energy: -498.120 Base-Backbone interact. energy: 1.973 local terms energy: -612.461412 where: bonds (distance) C4'-P energy: -126.925 bonds (distance) P-C4' energy: -114.684 flat angles C4'-P-C4' energy: -134.253 flat angles P-C4'-P energy: -92.657 tors. eta vs tors. theta energy: -143.942 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1628.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.352128 (E_RNA) where: Base-Base interactions energy: -1037.998 where: short stacking energy: -465.228 Base-Backbone interact. energy: -1.859 local terms energy: -590.495480 where: bonds (distance) C4'-P energy: -131.041 bonds (distance) P-C4' energy: -117.862 flat angles C4'-P-C4' energy: -137.978 flat angles P-C4'-P energy: -79.980 tors. eta vs tors. theta energy: -123.634 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1477.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.613406 (E_RNA) where: Base-Base interactions energy: -965.477 where: short stacking energy: -401.428 Base-Backbone interact. energy: -3.423 local terms energy: -524.713897 where: bonds (distance) C4'-P energy: -117.883 bonds (distance) P-C4' energy: -111.837 flat angles C4'-P-C4' energy: -108.241 flat angles P-C4'-P energy: -89.493 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1403.772579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.772579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.207758 (E_RNA) where: Base-Base interactions energy: -892.512 where: short stacking energy: -374.115 Base-Backbone interact. energy: -2.995 local terms energy: -514.700546 where: bonds (distance) C4'-P energy: -130.375 bonds (distance) P-C4' energy: -116.957 flat angles C4'-P-C4' energy: -114.561 flat angles P-C4'-P energy: -69.898 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1355.418540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.418540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.928022 (E_RNA) where: Base-Base interactions energy: -892.372 where: short stacking energy: -377.139 Base-Backbone interact. energy: -0.015 local terms energy: -470.541278 where: bonds (distance) C4'-P energy: -110.026 bonds (distance) P-C4' energy: -100.966 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -93.801 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2346.076877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.076877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.164288 (E_RNA) where: Base-Base interactions energy: -1572.885 where: short stacking energy: -676.532 Base-Backbone interact. energy: -3.984 local terms energy: -773.295196 where: bonds (distance) C4'-P energy: -148.442 bonds (distance) P-C4' energy: -150.392 flat angles C4'-P-C4' energy: -160.195 flat angles P-C4'-P energy: -110.791 tors. eta vs tors. theta energy: -203.475 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2210.527859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.527859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.473688 (E_RNA) where: Base-Base interactions energy: -1444.145 where: short stacking energy: -663.559 Base-Backbone interact. energy: -2.513 local terms energy: -764.815709 where: bonds (distance) C4'-P energy: -137.537 bonds (distance) P-C4' energy: -150.557 flat angles C4'-P-C4' energy: -166.947 flat angles P-C4'-P energy: -102.701 tors. eta vs tors. theta energy: -207.073 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2054.162102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.162102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.677330 (E_RNA) where: Base-Base interactions energy: -1360.035 where: short stacking energy: -595.264 Base-Backbone interact. energy: -1.735 local terms energy: -700.907284 where: bonds (distance) C4'-P energy: -138.744 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -147.189 flat angles P-C4'-P energy: -101.501 tors. eta vs tors. theta energy: -173.036 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2004.757459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.757459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.529541 (E_RNA) where: Base-Base interactions energy: -1350.942 where: short stacking energy: -549.527 Base-Backbone interact. energy: -1.156 local terms energy: -661.431779 where: bonds (distance) C4'-P energy: -127.018 bonds (distance) P-C4' energy: -147.950 flat angles C4'-P-C4' energy: -146.873 flat angles P-C4'-P energy: -84.347 tors. eta vs tors. theta energy: -155.244 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1826.916058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.916058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.119560 (E_RNA) where: Base-Base interactions energy: -1208.938 where: short stacking energy: -502.798 Base-Backbone interact. energy: -3.044 local terms energy: -619.137526 where: bonds (distance) C4'-P energy: -115.808 bonds (distance) P-C4' energy: -135.199 flat angles C4'-P-C4' energy: -143.572 flat angles P-C4'-P energy: -86.969 tors. eta vs tors. theta energy: -137.589 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1780.851360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.851360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.159909 (E_RNA) where: Base-Base interactions energy: -1173.542 where: short stacking energy: -482.877 Base-Backbone interact. energy: -3.559 local terms energy: -615.059016 where: bonds (distance) C4'-P energy: -135.040 bonds (distance) P-C4' energy: -118.142 flat angles C4'-P-C4' energy: -137.763 flat angles P-C4'-P energy: -79.951 tors. eta vs tors. theta energy: -144.162 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1587.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.410675 (E_RNA) where: Base-Base interactions energy: -1020.196 where: short stacking energy: -410.632 Base-Backbone interact. energy: 0.233 local terms energy: -569.447754 where: bonds (distance) C4'-P energy: -132.175 bonds (distance) P-C4' energy: -118.579 flat angles C4'-P-C4' energy: -122.373 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -103.925 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1496.028172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.028172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.533606 (E_RNA) where: Base-Base interactions energy: -970.592 where: short stacking energy: -427.259 Base-Backbone interact. energy: -1.223 local terms energy: -541.718722 where: bonds (distance) C4'-P energy: -110.409 bonds (distance) P-C4' energy: -119.977 flat angles C4'-P-C4' energy: -118.098 flat angles P-C4'-P energy: -77.260 tors. eta vs tors. theta energy: -115.974 Dist. restrs. and SS energy: 17.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1364.053296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.053296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.660283 (E_RNA) where: Base-Base interactions energy: -905.480 where: short stacking energy: -373.387 Base-Backbone interact. energy: -0.311 local terms energy: -463.869215 where: bonds (distance) C4'-P energy: -109.884 bonds (distance) P-C4' energy: -112.856 flat angles C4'-P-C4' energy: -100.049 flat angles P-C4'-P energy: -60.525 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1328.154770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.154770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.211228 (E_RNA) where: Base-Base interactions energy: -837.203 where: short stacking energy: -353.615 Base-Backbone interact. energy: -1.384 local terms energy: -504.624298 where: bonds (distance) C4'-P energy: -103.904 bonds (distance) P-C4' energy: -122.881 flat angles C4'-P-C4' energy: -107.026 flat angles P-C4'-P energy: -83.340 tors. eta vs tors. theta energy: -87.473 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2311.315013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.315013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.962013 (E_RNA) where: Base-Base interactions energy: -1567.341 where: short stacking energy: -700.099 Base-Backbone interact. energy: -3.503 local terms energy: -745.118139 where: bonds (distance) C4'-P energy: -129.925 bonds (distance) P-C4' energy: -137.935 flat angles C4'-P-C4' energy: -159.815 flat angles P-C4'-P energy: -106.584 tors. eta vs tors. theta energy: -210.859 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2180.254553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.682693 (E_RNA) where: Base-Base interactions energy: -1466.134 where: short stacking energy: -662.126 Base-Backbone interact. energy: -3.826 local terms energy: -712.723153 where: bonds (distance) C4'-P energy: -129.833 bonds (distance) P-C4' energy: -126.808 flat angles C4'-P-C4' energy: -160.474 flat angles P-C4'-P energy: -90.610 tors. eta vs tors. theta energy: -204.998 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2037.056716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.056716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.993744 (E_RNA) where: Base-Base interactions energy: -1361.114 where: short stacking energy: -566.649 Base-Backbone interact. energy: -4.213 local terms energy: -680.666297 where: bonds (distance) C4'-P energy: -136.801 bonds (distance) P-C4' energy: -136.289 flat angles C4'-P-C4' energy: -152.066 flat angles P-C4'-P energy: -92.967 tors. eta vs tors. theta energy: -162.544 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2001.752562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.752562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.589703 (E_RNA) where: Base-Base interactions energy: -1346.005 where: short stacking energy: -571.226 Base-Backbone interact. energy: 0.437 local terms energy: -669.021736 where: bonds (distance) C4'-P energy: -133.649 bonds (distance) P-C4' energy: -125.541 flat angles C4'-P-C4' energy: -155.931 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -163.385 Dist. restrs. and SS energy: 12.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1836.225742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.225742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.864108 (E_RNA) where: Base-Base interactions energy: -1231.584 where: short stacking energy: -537.603 Base-Backbone interact. energy: -6.861 local terms energy: -603.419359 where: bonds (distance) C4'-P energy: -124.007 bonds (distance) P-C4' energy: -130.722 flat angles C4'-P-C4' energy: -131.367 flat angles P-C4'-P energy: -87.991 tors. eta vs tors. theta energy: -129.331 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1779.255157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.255157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.663450 (E_RNA) where: Base-Base interactions energy: -1196.761 where: short stacking energy: -502.616 Base-Backbone interact. energy: -2.095 local terms energy: -587.807008 where: bonds (distance) C4'-P energy: -122.132 bonds (distance) P-C4' energy: -111.399 flat angles C4'-P-C4' energy: -134.597 flat angles P-C4'-P energy: -77.095 tors. eta vs tors. theta energy: -142.585 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1597.909542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.909542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.721140 (E_RNA) where: Base-Base interactions energy: -1052.226 where: short stacking energy: -451.035 Base-Backbone interact. energy: -2.401 local terms energy: -546.093225 where: bonds (distance) C4'-P energy: -100.968 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -126.713 flat angles P-C4'-P energy: -79.313 tors. eta vs tors. theta energy: -111.358 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1504.688195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.688195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.852842 (E_RNA) where: Base-Base interactions energy: -978.628 where: short stacking energy: -429.024 Base-Backbone interact. energy: 3.709 local terms energy: -551.934236 where: bonds (distance) C4'-P energy: -117.371 bonds (distance) P-C4' energy: -123.922 flat angles C4'-P-C4' energy: -126.951 flat angles P-C4'-P energy: -76.297 tors. eta vs tors. theta energy: -107.392 Dist. restrs. and SS energy: 22.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1341.155828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.155828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.224314 (E_RNA) where: Base-Base interactions energy: -856.890 where: short stacking energy: -345.883 Base-Backbone interact. energy: -0.412 local terms energy: -490.922833 where: bonds (distance) C4'-P energy: -109.562 bonds (distance) P-C4' energy: -123.944 flat angles C4'-P-C4' energy: -115.642 flat angles P-C4'-P energy: -78.255 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1296.007869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.007869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.074114 (E_RNA) where: Base-Base interactions energy: -840.413 where: short stacking energy: -360.421 Base-Backbone interact. energy: 1.522 local terms energy: -469.183301 where: bonds (distance) C4'-P energy: -109.865 bonds (distance) P-C4' energy: -111.131 flat angles C4'-P-C4' energy: -104.061 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 12.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2297.878384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.878384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.810773 (E_RNA) where: Base-Base interactions energy: -1543.562 where: short stacking energy: -645.912 Base-Backbone interact. energy: -4.041 local terms energy: -754.207913 where: bonds (distance) C4'-P energy: -147.625 bonds (distance) P-C4' energy: -136.229 flat angles C4'-P-C4' energy: -154.997 flat angles P-C4'-P energy: -114.265 tors. eta vs tors. theta energy: -201.092 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2187.789388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.789388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.050773 (E_RNA) where: Base-Base interactions energy: -1448.672 where: short stacking energy: -627.032 Base-Backbone interact. energy: -1.026 local terms energy: -739.352280 where: bonds (distance) C4'-P energy: -143.845 bonds (distance) P-C4' energy: -143.509 flat angles C4'-P-C4' energy: -154.451 flat angles P-C4'-P energy: -100.134 tors. eta vs tors. theta energy: -197.413 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2056.858080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.858080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.309932 (E_RNA) where: Base-Base interactions energy: -1414.114 where: short stacking energy: -593.796 Base-Backbone interact. energy: -2.564 local terms energy: -648.632055 where: bonds (distance) C4'-P energy: -116.640 bonds (distance) P-C4' energy: -122.639 flat angles C4'-P-C4' energy: -151.519 flat angles P-C4'-P energy: -102.626 tors. eta vs tors. theta energy: -155.209 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1996.897839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.897839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.036612 (E_RNA) where: Base-Base interactions energy: -1349.310 where: short stacking energy: -561.200 Base-Backbone interact. energy: -0.140 local terms energy: -659.586762 where: bonds (distance) C4'-P energy: -136.340 bonds (distance) P-C4' energy: -140.322 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -93.754 tors. eta vs tors. theta energy: -154.345 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1825.872325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.872325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.089031 (E_RNA) where: Base-Base interactions energy: -1224.161 where: short stacking energy: -522.893 Base-Backbone interact. energy: -6.443 local terms energy: -600.485370 where: bonds (distance) C4'-P energy: -114.260 bonds (distance) P-C4' energy: -121.937 flat angles C4'-P-C4' energy: -137.722 flat angles P-C4'-P energy: -92.602 tors. eta vs tors. theta energy: -133.964 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1746.025824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.025824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.667584 (E_RNA) where: Base-Base interactions energy: -1160.088 where: short stacking energy: -504.545 Base-Backbone interact. energy: 0.549 local terms energy: -597.129260 where: bonds (distance) C4'-P energy: -116.610 bonds (distance) P-C4' energy: -111.238 flat angles C4'-P-C4' energy: -138.192 flat angles P-C4'-P energy: -90.063 tors. eta vs tors. theta energy: -141.026 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1602.347398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.347398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.630466 (E_RNA) where: Base-Base interactions energy: -1042.593 where: short stacking energy: -447.844 Base-Backbone interact. energy: -2.981 local terms energy: -559.056117 where: bonds (distance) C4'-P energy: -108.090 bonds (distance) P-C4' energy: -126.619 flat angles C4'-P-C4' energy: -124.915 flat angles P-C4'-P energy: -70.663 tors. eta vs tors. theta energy: -128.769 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1507.300872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.300872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.809233 (E_RNA) where: Base-Base interactions energy: -973.211 where: short stacking energy: -422.873 Base-Backbone interact. energy: -0.833 local terms energy: -549.764892 where: bonds (distance) C4'-P energy: -108.087 bonds (distance) P-C4' energy: -116.446 flat angles C4'-P-C4' energy: -146.451 flat angles P-C4'-P energy: -74.041 tors. eta vs tors. theta energy: -104.740 Dist. restrs. and SS energy: 16.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1329.838908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.838908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.084617 (E_RNA) where: Base-Base interactions energy: -853.061 where: short stacking energy: -365.774 Base-Backbone interact. energy: -0.488 local terms energy: -482.535463 where: bonds (distance) C4'-P energy: -99.795 bonds (distance) P-C4' energy: -111.050 flat angles C4'-P-C4' energy: -115.916 flat angles P-C4'-P energy: -77.973 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1243.989436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.989436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.659977 (E_RNA) where: Base-Base interactions energy: -803.171 where: short stacking energy: -362.794 Base-Backbone interact. energy: 1.923 local terms energy: -461.412261 where: bonds (distance) C4'-P energy: -109.678 bonds (distance) P-C4' energy: -109.692 flat angles C4'-P-C4' energy: -108.076 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 18.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2308.296249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.296249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.579675 (E_RNA) where: Base-Base interactions energy: -1563.986 where: short stacking energy: -654.906 Base-Backbone interact. energy: -3.873 local terms energy: -744.720342 where: bonds (distance) C4'-P energy: -143.294 bonds (distance) P-C4' energy: -131.483 flat angles C4'-P-C4' energy: -167.011 flat angles P-C4'-P energy: -101.318 tors. eta vs tors. theta energy: -201.613 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2203.995860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.995860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.494291 (E_RNA) where: Base-Base interactions energy: -1482.949 where: short stacking energy: -673.639 Base-Backbone interact. energy: -4.825 local terms energy: -717.720443 where: bonds (distance) C4'-P energy: -134.359 bonds (distance) P-C4' energy: -126.947 flat angles C4'-P-C4' energy: -158.065 flat angles P-C4'-P energy: -90.509 tors. eta vs tors. theta energy: -207.841 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2076.749464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.749464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.087873 (E_RNA) where: Base-Base interactions energy: -1398.844 where: short stacking energy: -617.663 Base-Backbone interact. energy: 0.384 local terms energy: -688.627910 where: bonds (distance) C4'-P energy: -127.331 bonds (distance) P-C4' energy: -130.167 flat angles C4'-P-C4' energy: -155.750 flat angles P-C4'-P energy: -99.804 tors. eta vs tors. theta energy: -175.576 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2032.209080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.209080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.296028 (E_RNA) where: Base-Base interactions energy: -1353.382 where: short stacking energy: -581.469 Base-Backbone interact. energy: 3.546 local terms energy: -689.460274 where: bonds (distance) C4'-P energy: -129.142 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -146.022 flat angles P-C4'-P energy: -99.644 tors. eta vs tors. theta energy: -180.592 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1869.220463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.220463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.300227 (E_RNA) where: Base-Base interactions energy: -1261.611 where: short stacking energy: -519.019 Base-Backbone interact. energy: 1.825 local terms energy: -614.514404 where: bonds (distance) C4'-P energy: -133.934 bonds (distance) P-C4' energy: -132.388 flat angles C4'-P-C4' energy: -131.274 flat angles P-C4'-P energy: -86.962 tors. eta vs tors. theta energy: -129.956 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1766.435259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.435259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.999047 (E_RNA) where: Base-Base interactions energy: -1169.802 where: short stacking energy: -508.781 Base-Backbone interact. energy: -0.499 local terms energy: -607.697657 where: bonds (distance) C4'-P energy: -126.521 bonds (distance) P-C4' energy: -113.028 flat angles C4'-P-C4' energy: -149.338 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -137.639 Dist. restrs. and SS energy: 11.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1550.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.456740 (E_RNA) where: Base-Base interactions energy: -1034.956 where: short stacking energy: -432.282 Base-Backbone interact. energy: 3.495 local terms energy: -531.995513 where: bonds (distance) C4'-P energy: -122.609 bonds (distance) P-C4' energy: -113.428 flat angles C4'-P-C4' energy: -110.240 flat angles P-C4'-P energy: -86.519 tors. eta vs tors. theta energy: -99.201 Dist. restrs. and SS energy: 12.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1490.095352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.095352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.866569 (E_RNA) where: Base-Base interactions energy: -984.484 where: short stacking energy: -426.288 Base-Backbone interact. energy: 0.067 local terms energy: -511.449843 where: bonds (distance) C4'-P energy: -104.012 bonds (distance) P-C4' energy: -112.252 flat angles C4'-P-C4' energy: -117.076 flat angles P-C4'-P energy: -77.305 tors. eta vs tors. theta energy: -100.804 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1348.834053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.834053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.468098 (E_RNA) where: Base-Base interactions energy: -854.075 where: short stacking energy: -343.817 Base-Backbone interact. energy: -1.975 local terms energy: -505.418247 where: bonds (distance) C4'-P energy: -115.759 bonds (distance) P-C4' energy: -120.148 flat angles C4'-P-C4' energy: -108.929 flat angles P-C4'-P energy: -75.647 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: 12.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1342.014326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.014326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.140696 (E_RNA) where: Base-Base interactions energy: -852.130 where: short stacking energy: -364.276 Base-Backbone interact. energy: -4.980 local terms energy: -490.031219 where: bonds (distance) C4'-P energy: -105.178 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -109.872 flat angles P-C4'-P energy: -75.495 tors. eta vs tors. theta energy: -82.563 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2312.884943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.884943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.589137 (E_RNA) where: Base-Base interactions energy: -1567.292 where: short stacking energy: -645.957 Base-Backbone interact. energy: -1.920 local terms energy: -748.376781 where: bonds (distance) C4'-P energy: -153.709 bonds (distance) P-C4' energy: -142.980 flat angles C4'-P-C4' energy: -144.389 flat angles P-C4'-P energy: -103.288 tors. eta vs tors. theta energy: -204.010 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2212.649048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.649048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.988740 (E_RNA) where: Base-Base interactions energy: -1481.687 where: short stacking energy: -661.740 Base-Backbone interact. energy: -2.428 local terms energy: -729.873208 where: bonds (distance) C4'-P energy: -133.751 bonds (distance) P-C4' energy: -140.630 flat angles C4'-P-C4' energy: -153.666 flat angles P-C4'-P energy: -105.207 tors. eta vs tors. theta energy: -196.619 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2107.741244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.741244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.340416 (E_RNA) where: Base-Base interactions energy: -1423.700 where: short stacking energy: -629.481 Base-Backbone interact. energy: -2.890 local terms energy: -690.750652 where: bonds (distance) C4'-P energy: -124.132 bonds (distance) P-C4' energy: -144.737 flat angles C4'-P-C4' energy: -142.680 flat angles P-C4'-P energy: -92.651 tors. eta vs tors. theta energy: -186.550 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2008.338438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.338438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.566928 (E_RNA) where: Base-Base interactions energy: -1363.903 where: short stacking energy: -581.404 Base-Backbone interact. energy: 0.715 local terms energy: -653.378487 where: bonds (distance) C4'-P energy: -114.046 bonds (distance) P-C4' energy: -121.483 flat angles C4'-P-C4' energy: -153.948 flat angles P-C4'-P energy: -92.237 tors. eta vs tors. theta energy: -171.664 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1891.360372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.360372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.850556 (E_RNA) where: Base-Base interactions energy: -1273.053 where: short stacking energy: -535.832 Base-Backbone interact. energy: 3.773 local terms energy: -626.570473 where: bonds (distance) C4'-P energy: -118.403 bonds (distance) P-C4' energy: -139.231 flat angles C4'-P-C4' energy: -140.588 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -134.989 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1726.944172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.283043 (E_RNA) where: Base-Base interactions energy: -1172.920 where: short stacking energy: -513.667 Base-Backbone interact. energy: -6.068 local terms energy: -558.294734 where: bonds (distance) C4'-P energy: -112.552 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -115.098 flat angles P-C4'-P energy: -71.201 tors. eta vs tors. theta energy: -146.064 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1558.696012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.696012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.700990 (E_RNA) where: Base-Base interactions energy: -1003.575 where: short stacking energy: -411.866 Base-Backbone interact. energy: -1.931 local terms energy: -566.195543 where: bonds (distance) C4'-P energy: -123.251 bonds (distance) P-C4' energy: -136.016 flat angles C4'-P-C4' energy: -136.143 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -113.874 Dist. restrs. and SS energy: 13.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1473.986179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.986179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.013447 (E_RNA) where: Base-Base interactions energy: -972.753 where: short stacking energy: -423.494 Base-Backbone interact. energy: 0.323 local terms energy: -512.583377 where: bonds (distance) C4'-P energy: -114.908 bonds (distance) P-C4' energy: -108.391 flat angles C4'-P-C4' energy: -120.317 flat angles P-C4'-P energy: -74.460 tors. eta vs tors. theta energy: -94.508 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1378.982739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.982739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.893440 (E_RNA) where: Base-Base interactions energy: -891.044 where: short stacking energy: -383.792 Base-Backbone interact. energy: -2.814 local terms energy: -496.035709 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -115.121 flat angles C4'-P-C4' energy: -125.055 flat angles P-C4'-P energy: -80.802 tors. eta vs tors. theta energy: -101.974 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1265.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.854193 (E_RNA) where: Base-Base interactions energy: -815.190 where: short stacking energy: -339.873 Base-Backbone interact. energy: -0.445 local terms energy: -456.219316 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -121.100 flat angles C4'-P-C4' energy: -105.124 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2351.099844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.099844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.265701 (E_RNA) where: Base-Base interactions energy: -1584.634 where: short stacking energy: -677.427 Base-Backbone interact. energy: -4.635 local terms energy: -766.997183 where: bonds (distance) C4'-P energy: -148.543 bonds (distance) P-C4' energy: -126.405 flat angles C4'-P-C4' energy: -169.662 flat angles P-C4'-P energy: -106.950 tors. eta vs tors. theta energy: -215.437 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2193.673201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.673201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.870840 (E_RNA) where: Base-Base interactions energy: -1462.155 where: short stacking energy: -662.662 Base-Backbone interact. energy: -3.549 local terms energy: -730.166898 where: bonds (distance) C4'-P energy: -150.616 bonds (distance) P-C4' energy: -126.623 flat angles C4'-P-C4' energy: -153.203 flat angles P-C4'-P energy: -94.626 tors. eta vs tors. theta energy: -205.100 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2091.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.392782 (E_RNA) where: Base-Base interactions energy: -1393.288 where: short stacking energy: -591.236 Base-Backbone interact. energy: -3.304 local terms energy: -700.800196 where: bonds (distance) C4'-P energy: -126.833 bonds (distance) P-C4' energy: -139.168 flat angles C4'-P-C4' energy: -150.297 flat angles P-C4'-P energy: -105.432 tors. eta vs tors. theta energy: -179.071 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1993.934054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.934054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.789253 (E_RNA) where: Base-Base interactions energy: -1342.671 where: short stacking energy: -582.578 Base-Backbone interact. energy: 0.492 local terms energy: -660.610999 where: bonds (distance) C4'-P energy: -136.152 bonds (distance) P-C4' energy: -131.996 flat angles C4'-P-C4' energy: -142.998 flat angles P-C4'-P energy: -86.848 tors. eta vs tors. theta energy: -162.617 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1890.628029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.628029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.890216 (E_RNA) where: Base-Base interactions energy: -1272.111 where: short stacking energy: -504.689 Base-Backbone interact. energy: -3.190 local terms energy: -617.588611 where: bonds (distance) C4'-P energy: -124.566 bonds (distance) P-C4' energy: -128.346 flat angles C4'-P-C4' energy: -134.679 flat angles P-C4'-P energy: -97.851 tors. eta vs tors. theta energy: -132.146 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1717.566549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.566549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.145155 (E_RNA) where: Base-Base interactions energy: -1154.008 where: short stacking energy: -475.905 Base-Backbone interact. energy: -4.332 local terms energy: -566.804618 where: bonds (distance) C4'-P energy: -119.888 bonds (distance) P-C4' energy: -109.821 flat angles C4'-P-C4' energy: -122.594 flat angles P-C4'-P energy: -76.601 tors. eta vs tors. theta energy: -137.901 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1551.684488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.684488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.700629 (E_RNA) where: Base-Base interactions energy: -958.925 where: short stacking energy: -407.083 Base-Backbone interact. energy: 3.080 local terms energy: -611.855474 where: bonds (distance) C4'-P energy: -133.933 bonds (distance) P-C4' energy: -138.389 flat angles C4'-P-C4' energy: -143.274 flat angles P-C4'-P energy: -78.034 tors. eta vs tors. theta energy: -118.226 Dist. restrs. and SS energy: 16.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1566.401934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.401934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.704519 (E_RNA) where: Base-Base interactions energy: -1045.057 where: short stacking energy: -455.672 Base-Backbone interact. energy: -1.208 local terms energy: -525.439157 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -125.408 flat angles C4'-P-C4' energy: -134.355 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -120.095 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1374.694459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.694459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.157052 (E_RNA) where: Base-Base interactions energy: -917.502 where: short stacking energy: -377.430 Base-Backbone interact. energy: 4.808 local terms energy: -476.463414 where: bonds (distance) C4'-P energy: -101.546 bonds (distance) P-C4' energy: -115.585 flat angles C4'-P-C4' energy: -116.421 flat angles P-C4'-P energy: -64.591 tors. eta vs tors. theta energy: -78.321 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1279.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.031077 (E_RNA) where: Base-Base interactions energy: -855.305 where: short stacking energy: -355.633 Base-Backbone interact. energy: 2.271 local terms energy: -437.997212 where: bonds (distance) C4'-P energy: -98.941 bonds (distance) P-C4' energy: -86.624 flat angles C4'-P-C4' energy: -99.427 flat angles P-C4'-P energy: -75.537 tors. eta vs tors. theta energy: -77.468 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2321.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.759660 (E_RNA) where: Base-Base interactions energy: -1594.535 where: short stacking energy: -672.725 Base-Backbone interact. energy: -3.208 local terms energy: -728.016713 where: bonds (distance) C4'-P energy: -125.602 bonds (distance) P-C4' energy: -147.600 flat angles C4'-P-C4' energy: -156.241 flat angles P-C4'-P energy: -99.827 tors. eta vs tors. theta energy: -198.747 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2178.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.517152 (E_RNA) where: Base-Base interactions energy: -1469.738 where: short stacking energy: -652.572 Base-Backbone interact. energy: -4.782 local terms energy: -704.996855 where: bonds (distance) C4'-P energy: -142.794 bonds (distance) P-C4' energy: -134.435 flat angles C4'-P-C4' energy: -151.414 flat angles P-C4'-P energy: -89.897 tors. eta vs tors. theta energy: -186.456 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2044.804003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.420087 (E_RNA) where: Base-Base interactions energy: -1372.132 where: short stacking energy: -602.933 Base-Backbone interact. energy: -2.210 local terms energy: -679.078757 where: bonds (distance) C4'-P energy: -133.185 bonds (distance) P-C4' energy: -135.486 flat angles C4'-P-C4' energy: -144.888 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -166.455 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1971.993313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.993313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.054945 (E_RNA) where: Base-Base interactions energy: -1332.253 where: short stacking energy: -552.456 Base-Backbone interact. energy: -4.509 local terms energy: -638.292431 where: bonds (distance) C4'-P energy: -133.271 bonds (distance) P-C4' energy: -123.561 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -103.660 tors. eta vs tors. theta energy: -143.638 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1921.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.645834 (E_RNA) where: Base-Base interactions energy: -1308.347 where: short stacking energy: -544.914 Base-Backbone interact. energy: -2.400 local terms energy: -618.899617 where: bonds (distance) C4'-P energy: -108.120 bonds (distance) P-C4' energy: -124.043 flat angles C4'-P-C4' energy: -140.649 flat angles P-C4'-P energy: -95.669 tors. eta vs tors. theta energy: -150.418 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1677.189230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.924116 (E_RNA) where: Base-Base interactions energy: -1091.575 where: short stacking energy: -464.364 Base-Backbone interact. energy: -3.065 local terms energy: -591.284671 where: bonds (distance) C4'-P energy: -103.998 bonds (distance) P-C4' energy: -135.838 flat angles C4'-P-C4' energy: -142.910 flat angles P-C4'-P energy: -84.439 tors. eta vs tors. theta energy: -124.099 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1562.406975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.406975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.860940 (E_RNA) where: Base-Base interactions energy: -1010.196 where: short stacking energy: -434.917 Base-Backbone interact. energy: -1.039 local terms energy: -565.625114 where: bonds (distance) C4'-P energy: -119.718 bonds (distance) P-C4' energy: -123.066 flat angles C4'-P-C4' energy: -122.132 flat angles P-C4'-P energy: -84.853 tors. eta vs tors. theta energy: -115.855 Dist. restrs. and SS energy: 14.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1539.871841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.871841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.539848 (E_RNA) where: Base-Base interactions energy: -1022.853 where: short stacking energy: -413.215 Base-Backbone interact. energy: -1.192 local terms energy: -519.495289 where: bonds (distance) C4'-P energy: -127.932 bonds (distance) P-C4' energy: -111.446 flat angles C4'-P-C4' energy: -110.564 flat angles P-C4'-P energy: -81.283 tors. eta vs tors. theta energy: -88.270 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1373.220787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.220787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.584603 (E_RNA) where: Base-Base interactions energy: -829.213 where: short stacking energy: -326.015 Base-Backbone interact. energy: -4.152 local terms energy: -555.218890 where: bonds (distance) C4'-P energy: -117.109 bonds (distance) P-C4' energy: -125.662 flat angles C4'-P-C4' energy: -136.001 flat angles P-C4'-P energy: -83.609 tors. eta vs tors. theta energy: -92.839 Dist. restrs. and SS energy: 15.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1325.416660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.416660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.626508 (E_RNA) where: Base-Base interactions energy: -882.569 where: short stacking energy: -352.876 Base-Backbone interact. energy: 3.826 local terms energy: -455.882767 where: bonds (distance) C4'-P energy: -102.738 bonds (distance) P-C4' energy: -120.037 flat angles C4'-P-C4' energy: -103.924 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2327.985109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.985109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.353219 (E_RNA) where: Base-Base interactions energy: -1590.401 where: short stacking energy: -668.217 Base-Backbone interact. energy: 0.931 local terms energy: -744.883394 where: bonds (distance) C4'-P energy: -141.830 bonds (distance) P-C4' energy: -134.100 flat angles C4'-P-C4' energy: -162.231 flat angles P-C4'-P energy: -99.802 tors. eta vs tors. theta energy: -206.920 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2229.085865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.085865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.580248 (E_RNA) where: Base-Base interactions energy: -1490.068 where: short stacking energy: -666.698 Base-Backbone interact. energy: -6.152 local terms energy: -734.359973 where: bonds (distance) C4'-P energy: -128.322 bonds (distance) P-C4' energy: -146.017 flat angles C4'-P-C4' energy: -154.259 flat angles P-C4'-P energy: -89.588 tors. eta vs tors. theta energy: -216.174 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2030.911264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.911264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.781141 (E_RNA) where: Base-Base interactions energy: -1389.701 where: short stacking energy: -593.355 Base-Backbone interact. energy: -2.829 local terms energy: -647.251637 where: bonds (distance) C4'-P energy: -120.989 bonds (distance) P-C4' energy: -119.827 flat angles C4'-P-C4' energy: -135.918 flat angles P-C4'-P energy: -95.456 tors. eta vs tors. theta energy: -175.062 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1922.982725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.982725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.114600 (E_RNA) where: Base-Base interactions energy: -1296.408 where: short stacking energy: -544.219 Base-Backbone interact. energy: 0.209 local terms energy: -629.915607 where: bonds (distance) C4'-P energy: -126.882 bonds (distance) P-C4' energy: -123.276 flat angles C4'-P-C4' energy: -143.208 flat angles P-C4'-P energy: -101.446 tors. eta vs tors. theta energy: -135.103 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1853.457462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.457462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.835619 (E_RNA) where: Base-Base interactions energy: -1264.265 where: short stacking energy: -525.681 Base-Backbone interact. energy: -1.780 local terms energy: -598.791021 where: bonds (distance) C4'-P energy: -122.305 bonds (distance) P-C4' energy: -109.387 flat angles C4'-P-C4' energy: -136.499 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -143.142 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1673.348454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.348454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.260888 (E_RNA) where: Base-Base interactions energy: -1142.358 where: short stacking energy: -485.467 Base-Backbone interact. energy: 0.903 local terms energy: -550.805888 where: bonds (distance) C4'-P energy: -109.347 bonds (distance) P-C4' energy: -101.265 flat angles C4'-P-C4' energy: -130.924 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -141.514 Dist. restrs. and SS energy: 18.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1582.164989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.164989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.734692 (E_RNA) where: Base-Base interactions energy: -1049.401 where: short stacking energy: -433.105 Base-Backbone interact. energy: 2.908 local terms energy: -548.241055 where: bonds (distance) C4'-P energy: -107.322 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -132.577 flat angles P-C4'-P energy: -84.160 tors. eta vs tors. theta energy: -98.995 Dist. restrs. and SS energy: 12.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1445.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.004354 (E_RNA) where: Base-Base interactions energy: -963.815 where: short stacking energy: -389.315 Base-Backbone interact. energy: -2.104 local terms energy: -489.085137 where: bonds (distance) C4'-P energy: -121.143 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -102.607 flat angles P-C4'-P energy: -67.754 tors. eta vs tors. theta energy: -89.750 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1372.970739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.970739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.767146 (E_RNA) where: Base-Base interactions energy: -892.294 where: short stacking energy: -372.270 Base-Backbone interact. energy: 0.834 local terms energy: -495.306986 where: bonds (distance) C4'-P energy: -109.662 bonds (distance) P-C4' energy: -122.719 flat angles C4'-P-C4' energy: -109.733 flat angles P-C4'-P energy: -77.304 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: 13.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1269.538067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.538067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.601151 (E_RNA) where: Base-Base interactions energy: -812.812 where: short stacking energy: -340.426 Base-Backbone interact. energy: 1.744 local terms energy: -469.533449 where: bonds (distance) C4'-P energy: -92.274 bonds (distance) P-C4' energy: -124.465 flat angles C4'-P-C4' energy: -102.231 flat angles P-C4'-P energy: -62.987 tors. eta vs tors. theta energy: -87.577 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2315.400093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.400093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.066386 (E_RNA) where: Base-Base interactions energy: -1588.883 where: short stacking energy: -658.847 Base-Backbone interact. energy: 2.314 local terms energy: -733.497098 where: bonds (distance) C4'-P energy: -140.040 bonds (distance) P-C4' energy: -139.055 flat angles C4'-P-C4' energy: -148.072 flat angles P-C4'-P energy: -105.101 tors. eta vs tors. theta energy: -201.228 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2210.476123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.476123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.943800 (E_RNA) where: Base-Base interactions energy: -1490.095 where: short stacking energy: -637.328 Base-Backbone interact. energy: -4.251 local terms energy: -717.597085 where: bonds (distance) C4'-P energy: -129.431 bonds (distance) P-C4' energy: -131.436 flat angles C4'-P-C4' energy: -156.777 flat angles P-C4'-P energy: -109.673 tors. eta vs tors. theta energy: -190.281 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2027.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.938247 (E_RNA) where: Base-Base interactions energy: -1349.491 where: short stacking energy: -551.901 Base-Backbone interact. energy: -1.958 local terms energy: -682.488725 where: bonds (distance) C4'-P energy: -128.444 bonds (distance) P-C4' energy: -145.167 flat angles C4'-P-C4' energy: -141.855 flat angles P-C4'-P energy: -106.810 tors. eta vs tors. theta energy: -160.213 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1948.026018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.026018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.248508 (E_RNA) where: Base-Base interactions energy: -1310.571 where: short stacking energy: -559.127 Base-Backbone interact. energy: -1.992 local terms energy: -642.685588 where: bonds (distance) C4'-P energy: -130.941 bonds (distance) P-C4' energy: -117.036 flat angles C4'-P-C4' energy: -150.117 flat angles P-C4'-P energy: -91.776 tors. eta vs tors. theta energy: -152.816 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1898.229837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.229837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.485862 (E_RNA) where: Base-Base interactions energy: -1300.683 where: short stacking energy: -547.378 Base-Backbone interact. energy: -3.610 local terms energy: -605.192795 where: bonds (distance) C4'-P energy: -108.954 bonds (distance) P-C4' energy: -123.430 flat angles C4'-P-C4' energy: -141.958 flat angles P-C4'-P energy: -80.967 tors. eta vs tors. theta energy: -149.883 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1717.440861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.192108 (E_RNA) where: Base-Base interactions energy: -1148.202 where: short stacking energy: -506.319 Base-Backbone interact. energy: -1.488 local terms energy: -583.502797 where: bonds (distance) C4'-P energy: -125.905 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -139.339 flat angles P-C4'-P energy: -69.291 tors. eta vs tors. theta energy: -126.776 Dist. restrs. and SS energy: 15.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1538.455913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.455913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.286933 (E_RNA) where: Base-Base interactions energy: -1006.417 where: short stacking energy: -463.079 Base-Backbone interact. energy: 2.562 local terms energy: -558.432005 where: bonds (distance) C4'-P energy: -114.612 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -135.227 flat angles P-C4'-P energy: -71.945 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 23.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1484.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.331839 (E_RNA) where: Base-Base interactions energy: -996.127 where: short stacking energy: -397.051 Base-Backbone interact. energy: -0.415 local terms energy: -495.789585 where: bonds (distance) C4'-P energy: -98.743 bonds (distance) P-C4' energy: -101.484 flat angles C4'-P-C4' energy: -115.501 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -111.212 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1347.242547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.242547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.345249 (E_RNA) where: Base-Base interactions energy: -876.565 where: short stacking energy: -358.414 Base-Backbone interact. energy: -0.070 local terms energy: -482.710948 where: bonds (distance) C4'-P energy: -108.663 bonds (distance) P-C4' energy: -116.029 flat angles C4'-P-C4' energy: -125.250 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: 12.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1302.025073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.025073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.554781 (E_RNA) where: Base-Base interactions energy: -858.660 where: short stacking energy: -359.029 Base-Backbone interact. energy: 0.653 local terms energy: -460.547947 where: bonds (distance) C4'-P energy: -103.735 bonds (distance) P-C4' energy: -95.059 flat angles C4'-P-C4' energy: -102.810 flat angles P-C4'-P energy: -74.897 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2333.998967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.998967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.355464 (E_RNA) where: Base-Base interactions energy: -1577.565 where: short stacking energy: -694.102 Base-Backbone interact. energy: -2.497 local terms energy: -761.293764 where: bonds (distance) C4'-P energy: -134.340 bonds (distance) P-C4' energy: -137.427 flat angles C4'-P-C4' energy: -157.166 flat angles P-C4'-P energy: -115.556 tors. eta vs tors. theta energy: -216.804 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2201.813658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.813658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.094122 (E_RNA) where: Base-Base interactions energy: -1471.389 where: short stacking energy: -640.419 Base-Backbone interact. energy: -3.136 local terms energy: -729.569010 where: bonds (distance) C4'-P energy: -138.654 bonds (distance) P-C4' energy: -145.375 flat angles C4'-P-C4' energy: -140.911 flat angles P-C4'-P energy: -107.201 tors. eta vs tors. theta energy: -197.427 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2065.953531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.953531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.346014 (E_RNA) where: Base-Base interactions energy: -1392.233 where: short stacking energy: -602.028 Base-Backbone interact. energy: -1.971 local terms energy: -679.142015 where: bonds (distance) C4'-P energy: -131.278 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -141.882 flat angles P-C4'-P energy: -96.284 tors. eta vs tors. theta energy: -174.288 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1951.233332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.233332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.401859 (E_RNA) where: Base-Base interactions energy: -1326.571 where: short stacking energy: -575.174 Base-Backbone interact. energy: -0.230 local terms energy: -630.600267 where: bonds (distance) C4'-P energy: -112.008 bonds (distance) P-C4' energy: -117.531 flat angles C4'-P-C4' energy: -152.653 flat angles P-C4'-P energy: -89.962 tors. eta vs tors. theta energy: -158.446 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1903.756805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.756805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.714771 (E_RNA) where: Base-Base interactions energy: -1296.245 where: short stacking energy: -545.244 Base-Backbone interact. energy: 0.425 local terms energy: -616.894746 where: bonds (distance) C4'-P energy: -113.724 bonds (distance) P-C4' energy: -128.886 flat angles C4'-P-C4' energy: -141.345 flat angles P-C4'-P energy: -80.281 tors. eta vs tors. theta energy: -152.658 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1756.805918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.805918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.973116 (E_RNA) where: Base-Base interactions energy: -1168.376 where: short stacking energy: -507.164 Base-Backbone interact. energy: -4.519 local terms energy: -597.078972 where: bonds (distance) C4'-P energy: -137.781 bonds (distance) P-C4' energy: -103.641 flat angles C4'-P-C4' energy: -128.301 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -134.724 Dist. restrs. and SS energy: 13.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1536.649238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.649238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.221326 (E_RNA) where: Base-Base interactions energy: -1016.695 where: short stacking energy: -454.389 Base-Backbone interact. energy: -3.564 local terms energy: -534.962150 where: bonds (distance) C4'-P energy: -111.283 bonds (distance) P-C4' energy: -119.542 flat angles C4'-P-C4' energy: -117.668 flat angles P-C4'-P energy: -72.582 tors. eta vs tors. theta energy: -113.887 Dist. restrs. and SS energy: 18.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1463.823795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.823795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.841050 (E_RNA) where: Base-Base interactions energy: -961.659 where: short stacking energy: -422.303 Base-Backbone interact. energy: -3.153 local terms energy: -507.028882 where: bonds (distance) C4'-P energy: -98.198 bonds (distance) P-C4' energy: -106.198 flat angles C4'-P-C4' energy: -115.102 flat angles P-C4'-P energy: -73.545 tors. eta vs tors. theta energy: -113.987 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1390.209551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.209551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.782903 (E_RNA) where: Base-Base interactions energy: -918.402 where: short stacking energy: -391.181 Base-Backbone interact. energy: -0.602 local terms energy: -478.779217 where: bonds (distance) C4'-P energy: -93.312 bonds (distance) P-C4' energy: -118.812 flat angles C4'-P-C4' energy: -118.274 flat angles P-C4'-P energy: -68.626 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1276.807756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.807756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.742658 (E_RNA) where: Base-Base interactions energy: -821.389 where: short stacking energy: -337.233 Base-Backbone interact. energy: 6.134 local terms energy: -472.487034 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -118.178 flat angles C4'-P-C4' energy: -104.054 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2319.641651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.641651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.414244 (E_RNA) where: Base-Base interactions energy: -1559.070 where: short stacking energy: -675.643 Base-Backbone interact. energy: -3.690 local terms energy: -762.653737 where: bonds (distance) C4'-P energy: -154.861 bonds (distance) P-C4' energy: -126.138 flat angles C4'-P-C4' energy: -156.591 flat angles P-C4'-P energy: -111.846 tors. eta vs tors. theta energy: -213.218 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2182.458489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.458489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.726891 (E_RNA) where: Base-Base interactions energy: -1440.092 where: short stacking energy: -659.563 Base-Backbone interact. energy: -2.365 local terms energy: -741.269064 where: bonds (distance) C4'-P energy: -142.734 bonds (distance) P-C4' energy: -130.908 flat angles C4'-P-C4' energy: -161.283 flat angles P-C4'-P energy: -110.745 tors. eta vs tors. theta energy: -195.600 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2088.783711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.783711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.207149 (E_RNA) where: Base-Base interactions energy: -1414.723 where: short stacking energy: -590.966 Base-Backbone interact. energy: -1.828 local terms energy: -676.656215 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -128.674 flat angles C4'-P-C4' energy: -142.030 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -183.852 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2008.296030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.296030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.783211 (E_RNA) where: Base-Base interactions energy: -1346.964 where: short stacking energy: -540.860 Base-Backbone interact. energy: -1.393 local terms energy: -669.427022 where: bonds (distance) C4'-P energy: -138.845 bonds (distance) P-C4' energy: -134.834 flat angles C4'-P-C4' energy: -138.538 flat angles P-C4'-P energy: -99.413 tors. eta vs tors. theta energy: -157.797 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1884.348048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.348048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.345708 (E_RNA) where: Base-Base interactions energy: -1265.711 where: short stacking energy: -547.426 Base-Backbone interact. energy: -3.361 local terms energy: -622.273348 where: bonds (distance) C4'-P energy: -124.393 bonds (distance) P-C4' energy: -125.296 flat angles C4'-P-C4' energy: -130.123 flat angles P-C4'-P energy: -87.510 tors. eta vs tors. theta energy: -154.951 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1737.436560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.436560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.485807 (E_RNA) where: Base-Base interactions energy: -1140.556 where: short stacking energy: -480.423 Base-Backbone interact. energy: -4.747 local terms energy: -604.182337 where: bonds (distance) C4'-P energy: -126.952 bonds (distance) P-C4' energy: -123.136 flat angles C4'-P-C4' energy: -137.134 flat angles P-C4'-P energy: -94.568 tors. eta vs tors. theta energy: -122.393 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1484.234216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.234216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.513827 (E_RNA) where: Base-Base interactions energy: -956.819 where: short stacking energy: -404.934 Base-Backbone interact. energy: -1.834 local terms energy: -543.861541 where: bonds (distance) C4'-P energy: -115.266 bonds (distance) P-C4' energy: -119.017 flat angles C4'-P-C4' energy: -131.691 flat angles P-C4'-P energy: -85.796 tors. eta vs tors. theta energy: -92.092 Dist. restrs. and SS energy: 18.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1513.883057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.883057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.163231 (E_RNA) where: Base-Base interactions energy: -994.719 where: short stacking energy: -429.611 Base-Backbone interact. energy: 0.028 local terms energy: -524.472465 where: bonds (distance) C4'-P energy: -106.466 bonds (distance) P-C4' energy: -119.411 flat angles C4'-P-C4' energy: -117.038 flat angles P-C4'-P energy: -76.234 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1374.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.937794 (E_RNA) where: Base-Base interactions energy: -911.955 where: short stacking energy: -409.678 Base-Backbone interact. energy: -2.166 local terms energy: -470.816517 where: bonds (distance) C4'-P energy: -110.087 bonds (distance) P-C4' energy: -87.860 flat angles C4'-P-C4' energy: -116.848 flat angles P-C4'-P energy: -70.839 tors. eta vs tors. theta energy: -85.183 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1316.045948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.045948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.459991 (E_RNA) where: Base-Base interactions energy: -868.430 where: short stacking energy: -366.099 Base-Backbone interact. energy: -2.352 local terms energy: -452.678032 where: bonds (distance) C4'-P energy: -97.698 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -114.260 flat angles P-C4'-P energy: -63.287 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2315.166969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.166969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.486553 (E_RNA) where: Base-Base interactions energy: -1576.083 where: short stacking energy: -675.581 Base-Backbone interact. energy: 4.273 local terms energy: -748.676561 where: bonds (distance) C4'-P energy: -144.444 bonds (distance) P-C4' energy: -129.787 flat angles C4'-P-C4' energy: -155.288 flat angles P-C4'-P energy: -109.286 tors. eta vs tors. theta energy: -209.872 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2174.747088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.747088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.815911 (E_RNA) where: Base-Base interactions energy: -1449.832 where: short stacking energy: -624.818 Base-Backbone interact. energy: -2.299 local terms energy: -723.684264 where: bonds (distance) C4'-P energy: -141.308 bonds (distance) P-C4' energy: -131.788 flat angles C4'-P-C4' energy: -159.971 flat angles P-C4'-P energy: -104.260 tors. eta vs tors. theta energy: -186.356 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2091.717918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.717918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.936222 (E_RNA) where: Base-Base interactions energy: -1420.600 where: short stacking energy: -591.141 Base-Backbone interact. energy: -4.848 local terms energy: -670.488201 where: bonds (distance) C4'-P energy: -114.766 bonds (distance) P-C4' energy: -138.920 flat angles C4'-P-C4' energy: -137.404 flat angles P-C4'-P energy: -98.944 tors. eta vs tors. theta energy: -180.454 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2051.368734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.368734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.837040 (E_RNA) where: Base-Base interactions energy: -1392.990 where: short stacking energy: -558.467 Base-Backbone interact. energy: 6.010 local terms energy: -671.857519 where: bonds (distance) C4'-P energy: -142.559 bonds (distance) P-C4' energy: -129.456 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -96.067 tors. eta vs tors. theta energy: -167.901 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1871.706691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.706691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.844319 (E_RNA) where: Base-Base interactions energy: -1249.562 where: short stacking energy: -538.099 Base-Backbone interact. energy: -7.146 local terms energy: -620.135808 where: bonds (distance) C4'-P energy: -125.699 bonds (distance) P-C4' energy: -134.443 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -85.475 tors. eta vs tors. theta energy: -144.629 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1803.922723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.922723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.391504 (E_RNA) where: Base-Base interactions energy: -1221.623 where: short stacking energy: -516.327 Base-Backbone interact. energy: 1.455 local terms energy: -593.222966 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -124.376 flat angles C4'-P-C4' energy: -131.213 flat angles P-C4'-P energy: -87.702 tors. eta vs tors. theta energy: -131.778 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1599.134668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.134668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.187838 (E_RNA) where: Base-Base interactions energy: -1059.197 where: short stacking energy: -466.756 Base-Backbone interact. energy: -3.128 local terms energy: -539.863381 where: bonds (distance) C4'-P energy: -123.867 bonds (distance) P-C4' energy: -106.659 flat angles C4'-P-C4' energy: -124.114 flat angles P-C4'-P energy: -70.663 tors. eta vs tors. theta energy: -114.561 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1421.401988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.401988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.295441 (E_RNA) where: Base-Base interactions energy: -949.686 where: short stacking energy: -360.503 Base-Backbone interact. energy: -0.451 local terms energy: -487.158478 where: bonds (distance) C4'-P energy: -105.040 bonds (distance) P-C4' energy: -111.710 flat angles C4'-P-C4' energy: -130.313 flat angles P-C4'-P energy: -59.355 tors. eta vs tors. theta energy: -80.740 Dist. restrs. and SS energy: 15.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1407.781952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.781952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.782018 (E_RNA) where: Base-Base interactions energy: -908.869 where: short stacking energy: -398.964 Base-Backbone interact. energy: -3.057 local terms energy: -506.855952 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -124.907 flat angles P-C4'-P energy: -56.254 tors. eta vs tors. theta energy: -88.794 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1310.891282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.891282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.887788 (E_RNA) where: Base-Base interactions energy: -864.832 where: short stacking energy: -326.495 Base-Backbone interact. energy: 2.426 local terms energy: -461.481415 where: bonds (distance) C4'-P energy: -116.097 bonds (distance) P-C4' energy: -113.359 flat angles C4'-P-C4' energy: -106.706 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -61.830 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2337.238752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.238752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.611378 (E_RNA) where: Base-Base interactions energy: -1578.379 where: short stacking energy: -685.834 Base-Backbone interact. energy: -3.812 local terms energy: -758.419738 where: bonds (distance) C4'-P energy: -132.709 bonds (distance) P-C4' energy: -143.707 flat angles C4'-P-C4' energy: -152.749 flat angles P-C4'-P energy: -110.967 tors. eta vs tors. theta energy: -218.288 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2181.850049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.850049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.707384 (E_RNA) where: Base-Base interactions energy: -1441.749 where: short stacking energy: -638.039 Base-Backbone interact. energy: -2.873 local terms energy: -739.085137 where: bonds (distance) C4'-P energy: -127.899 bonds (distance) P-C4' energy: -145.021 flat angles C4'-P-C4' energy: -154.872 flat angles P-C4'-P energy: -109.811 tors. eta vs tors. theta energy: -201.482 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2097.661802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.661802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.679171 (E_RNA) where: Base-Base interactions energy: -1414.897 where: short stacking energy: -576.764 Base-Backbone interact. energy: -1.374 local terms energy: -686.407901 where: bonds (distance) C4'-P energy: -132.412 bonds (distance) P-C4' energy: -133.232 flat angles C4'-P-C4' energy: -153.222 flat angles P-C4'-P energy: -90.373 tors. eta vs tors. theta energy: -177.169 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2042.149652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.149652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.686256 (E_RNA) where: Base-Base interactions energy: -1401.876 where: short stacking energy: -571.769 Base-Backbone interact. energy: 3.165 local terms energy: -650.975106 where: bonds (distance) C4'-P energy: -129.847 bonds (distance) P-C4' energy: -128.849 flat angles C4'-P-C4' energy: -144.937 flat angles P-C4'-P energy: -78.607 tors. eta vs tors. theta energy: -168.736 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1879.494663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.494663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.395333 (E_RNA) where: Base-Base interactions energy: -1259.632 where: short stacking energy: -533.018 Base-Backbone interact. energy: -3.150 local terms energy: -621.613064 where: bonds (distance) C4'-P energy: -120.933 bonds (distance) P-C4' energy: -123.870 flat angles C4'-P-C4' energy: -136.040 flat angles P-C4'-P energy: -93.607 tors. eta vs tors. theta energy: -147.163 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1742.505309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.887131 (E_RNA) where: Base-Base interactions energy: -1162.287 where: short stacking energy: -463.036 Base-Backbone interact. energy: 8.978 local terms energy: -594.577789 where: bonds (distance) C4'-P energy: -112.502 bonds (distance) P-C4' energy: -135.378 flat angles C4'-P-C4' energy: -128.404 flat angles P-C4'-P energy: -98.047 tors. eta vs tors. theta energy: -120.247 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1584.697452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.697452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.935072 (E_RNA) where: Base-Base interactions energy: -1039.520 where: short stacking energy: -440.935 Base-Backbone interact. energy: -0.464 local terms energy: -546.950585 where: bonds (distance) C4'-P energy: -124.273 bonds (distance) P-C4' energy: -115.869 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1461.193457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.193457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.806550 (E_RNA) where: Base-Base interactions energy: -957.565 where: short stacking energy: -419.939 Base-Backbone interact. energy: -0.149 local terms energy: -519.092224 where: bonds (distance) C4'-P energy: -118.252 bonds (distance) P-C4' energy: -108.674 flat angles C4'-P-C4' energy: -137.283 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -92.614 Dist. restrs. and SS energy: 15.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1425.246194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.246194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.013027 (E_RNA) where: Base-Base interactions energy: -931.193 where: short stacking energy: -400.679 Base-Backbone interact. energy: -0.878 local terms energy: -503.941774 where: bonds (distance) C4'-P energy: -105.965 bonds (distance) P-C4' energy: -114.277 flat angles C4'-P-C4' energy: -130.655 flat angles P-C4'-P energy: -66.660 tors. eta vs tors. theta energy: -86.385 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1305.186351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.186351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.825342 (E_RNA) where: Base-Base interactions energy: -825.008 where: short stacking energy: -337.382 Base-Backbone interact. energy: 6.590 local terms energy: -501.407340 where: bonds (distance) C4'-P energy: -116.250 bonds (distance) P-C4' energy: -118.329 flat angles C4'-P-C4' energy: -102.843 flat angles P-C4'-P energy: -88.266 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2357.940736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.940736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.248148 (E_RNA) where: Base-Base interactions energy: -1651.190 where: short stacking energy: -671.281 Base-Backbone interact. energy: -3.073 local terms energy: -707.985339 where: bonds (distance) C4'-P energy: -133.530 bonds (distance) P-C4' energy: -135.338 flat angles C4'-P-C4' energy: -135.297 flat angles P-C4'-P energy: -98.824 tors. eta vs tors. theta energy: -204.997 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2183.722039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.722039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.797616 (E_RNA) where: Base-Base interactions energy: -1468.457 where: short stacking energy: -662.171 Base-Backbone interact. energy: -0.493 local terms energy: -716.848182 where: bonds (distance) C4'-P energy: -141.498 bonds (distance) P-C4' energy: -128.715 flat angles C4'-P-C4' energy: -137.565 flat angles P-C4'-P energy: -111.405 tors. eta vs tors. theta energy: -197.665 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2123.983250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.983250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.137236 (E_RNA) where: Base-Base interactions energy: -1449.946 where: short stacking energy: -613.974 Base-Backbone interact. energy: -1.683 local terms energy: -679.508417 where: bonds (distance) C4'-P energy: -130.214 bonds (distance) P-C4' energy: -131.498 flat angles C4'-P-C4' energy: -147.897 flat angles P-C4'-P energy: -88.531 tors. eta vs tors. theta energy: -181.369 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2057.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.302850 (E_RNA) where: Base-Base interactions energy: -1417.252 where: short stacking energy: -576.281 Base-Backbone interact. energy: 2.271 local terms energy: -650.322110 where: bonds (distance) C4'-P energy: -111.270 bonds (distance) P-C4' energy: -137.832 flat angles C4'-P-C4' energy: -147.996 flat angles P-C4'-P energy: -87.067 tors. eta vs tors. theta energy: -166.156 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1875.605444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.605444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.935615 (E_RNA) where: Base-Base interactions energy: -1284.936 where: short stacking energy: -541.383 Base-Backbone interact. energy: -3.760 local terms energy: -592.239262 where: bonds (distance) C4'-P energy: -108.421 bonds (distance) P-C4' energy: -109.217 flat angles C4'-P-C4' energy: -149.820 flat angles P-C4'-P energy: -92.202 tors. eta vs tors. theta energy: -132.579 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1753.493470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.493470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.491755 (E_RNA) where: Base-Base interactions energy: -1197.985 where: short stacking energy: -495.243 Base-Backbone interact. energy: -3.070 local terms energy: -564.436511 where: bonds (distance) C4'-P energy: -100.672 bonds (distance) P-C4' energy: -122.453 flat angles C4'-P-C4' energy: -125.384 flat angles P-C4'-P energy: -83.230 tors. eta vs tors. theta energy: -132.697 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1607.106057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.106057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.083738 (E_RNA) where: Base-Base interactions energy: -1095.154 where: short stacking energy: -465.784 Base-Backbone interact. energy: 2.851 local terms energy: -516.781434 where: bonds (distance) C4'-P energy: -92.236 bonds (distance) P-C4' energy: -108.399 flat angles C4'-P-C4' energy: -118.806 flat angles P-C4'-P energy: -65.186 tors. eta vs tors. theta energy: -132.154 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1411.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.037418 (E_RNA) where: Base-Base interactions energy: -906.844 where: short stacking energy: -367.049 Base-Backbone interact. energy: -0.262 local terms energy: -523.931670 where: bonds (distance) C4'-P energy: -111.139 bonds (distance) P-C4' energy: -120.286 flat angles C4'-P-C4' energy: -129.140 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: 19.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1454.595080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.595080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.906288 (E_RNA) where: Base-Base interactions energy: -940.614 where: short stacking energy: -402.709 Base-Backbone interact. energy: -2.966 local terms energy: -518.325977 where: bonds (distance) C4'-P energy: -89.839 bonds (distance) P-C4' energy: -105.613 flat angles C4'-P-C4' energy: -119.045 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -118.664 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1267.869152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.869152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.261939 (E_RNA) where: Base-Base interactions energy: -811.992 where: short stacking energy: -372.432 Base-Backbone interact. energy: 1.554 local terms energy: -470.823509 where: bonds (distance) C4'-P energy: -110.194 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -96.955 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -80.457 Dist. restrs. and SS energy: 13.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2317.519688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.519688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.670685 (E_RNA) where: Base-Base interactions energy: -1567.671 where: short stacking energy: -670.452 Base-Backbone interact. energy: 0.886 local terms energy: -754.885513 where: bonds (distance) C4'-P energy: -133.951 bonds (distance) P-C4' energy: -156.706 flat angles C4'-P-C4' energy: -151.515 flat angles P-C4'-P energy: -106.256 tors. eta vs tors. theta energy: -206.458 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2231.085841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.085841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.548432 (E_RNA) where: Base-Base interactions energy: -1497.869 where: short stacking energy: -658.907 Base-Backbone interact. energy: -0.199 local terms energy: -734.480403 where: bonds (distance) C4'-P energy: -127.939 bonds (distance) P-C4' energy: -142.371 flat angles C4'-P-C4' energy: -151.940 flat angles P-C4'-P energy: -107.691 tors. eta vs tors. theta energy: -204.539 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2099.896311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.896311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.152936 (E_RNA) where: Base-Base interactions energy: -1423.377 where: short stacking energy: -632.552 Base-Backbone interact. energy: -1.048 local terms energy: -680.728029 where: bonds (distance) C4'-P energy: -127.180 bonds (distance) P-C4' energy: -121.799 flat angles C4'-P-C4' energy: -148.671 flat angles P-C4'-P energy: -101.889 tors. eta vs tors. theta energy: -181.190 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2034.181521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.181521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.987532 (E_RNA) where: Base-Base interactions energy: -1420.535 where: short stacking energy: -583.828 Base-Backbone interact. energy: -4.249 local terms energy: -620.203571 where: bonds (distance) C4'-P energy: -128.546 bonds (distance) P-C4' energy: -110.763 flat angles C4'-P-C4' energy: -134.132 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -171.743 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1829.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.637063 (E_RNA) where: Base-Base interactions energy: -1227.614 where: short stacking energy: -512.525 Base-Backbone interact. energy: -1.130 local terms energy: -605.893220 where: bonds (distance) C4'-P energy: -110.535 bonds (distance) P-C4' energy: -135.978 flat angles C4'-P-C4' energy: -130.603 flat angles P-C4'-P energy: -91.134 tors. eta vs tors. theta energy: -137.644 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1784.409825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.409825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.013319 (E_RNA) where: Base-Base interactions energy: -1186.333 where: short stacking energy: -514.742 Base-Backbone interact. energy: -0.406 local terms energy: -605.274635 where: bonds (distance) C4'-P energy: -127.302 bonds (distance) P-C4' energy: -116.501 flat angles C4'-P-C4' energy: -133.222 flat angles P-C4'-P energy: -95.866 tors. eta vs tors. theta energy: -132.382 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1589.697600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.697600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.123885 (E_RNA) where: Base-Base interactions energy: -1056.471 where: short stacking energy: -436.123 Base-Backbone interact. energy: -2.390 local terms energy: -533.263015 where: bonds (distance) C4'-P energy: -95.042 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -109.835 flat angles P-C4'-P energy: -85.323 tors. eta vs tors. theta energy: -106.698 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1457.446453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.446453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.338792 (E_RNA) where: Base-Base interactions energy: -982.464 where: short stacking energy: -396.859 Base-Backbone interact. energy: -3.114 local terms energy: -496.760929 where: bonds (distance) C4'-P energy: -95.637 bonds (distance) P-C4' energy: -118.651 flat angles C4'-P-C4' energy: -107.887 flat angles P-C4'-P energy: -84.892 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: 24.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1430.447034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.447034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.739701 (E_RNA) where: Base-Base interactions energy: -946.645 where: short stacking energy: -392.557 Base-Backbone interact. energy: -2.851 local terms energy: -486.243384 where: bonds (distance) C4'-P energy: -96.890 bonds (distance) P-C4' energy: -97.142 flat angles C4'-P-C4' energy: -115.921 flat angles P-C4'-P energy: -85.562 tors. eta vs tors. theta energy: -90.729 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1301.259125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.259125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.724318 (E_RNA) where: Base-Base interactions energy: -828.129 where: short stacking energy: -328.560 Base-Backbone interact. energy: 4.507 local terms energy: -484.102845 where: bonds (distance) C4'-P energy: -111.437 bonds (distance) P-C4' energy: -117.618 flat angles C4'-P-C4' energy: -110.057 flat angles P-C4'-P energy: -65.883 tors. eta vs tors. theta energy: -79.108 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2326.157118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.157118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.873193 (E_RNA) where: Base-Base interactions energy: -1573.394 where: short stacking energy: -683.207 Base-Backbone interact. energy: -3.569 local terms energy: -755.910472 where: bonds (distance) C4'-P energy: -141.667 bonds (distance) P-C4' energy: -132.191 flat angles C4'-P-C4' energy: -158.201 flat angles P-C4'-P energy: -102.315 tors. eta vs tors. theta energy: -221.537 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2255.993223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.993223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.465959 (E_RNA) where: Base-Base interactions energy: -1505.829 where: short stacking energy: -664.067 Base-Backbone interact. energy: -3.108 local terms energy: -748.528730 where: bonds (distance) C4'-P energy: -143.562 bonds (distance) P-C4' energy: -136.597 flat angles C4'-P-C4' energy: -160.185 flat angles P-C4'-P energy: -107.767 tors. eta vs tors. theta energy: -200.418 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2081.067800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.067800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.020723 (E_RNA) where: Base-Base interactions energy: -1440.436 where: short stacking energy: -604.161 Base-Backbone interact. energy: -4.853 local terms energy: -645.732097 where: bonds (distance) C4'-P energy: -122.253 bonds (distance) P-C4' energy: -125.237 flat angles C4'-P-C4' energy: -143.284 flat angles P-C4'-P energy: -94.965 tors. eta vs tors. theta energy: -159.993 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1998.209703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.209703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.097453 (E_RNA) where: Base-Base interactions energy: -1348.363 where: short stacking energy: -573.716 Base-Backbone interact. energy: -3.102 local terms energy: -652.632631 where: bonds (distance) C4'-P energy: -131.428 bonds (distance) P-C4' energy: -131.828 flat angles C4'-P-C4' energy: -140.984 flat angles P-C4'-P energy: -82.497 tors. eta vs tors. theta energy: -165.896 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1842.400641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.400641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.153546 (E_RNA) where: Base-Base interactions energy: -1225.654 where: short stacking energy: -533.439 Base-Backbone interact. energy: 1.658 local terms energy: -624.157329 where: bonds (distance) C4'-P energy: -118.268 bonds (distance) P-C4' energy: -118.593 flat angles C4'-P-C4' energy: -138.438 flat angles P-C4'-P energy: -95.421 tors. eta vs tors. theta energy: -153.438 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1786.239415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.186863 (E_RNA) where: Base-Base interactions energy: -1196.176 where: short stacking energy: -513.479 Base-Backbone interact. energy: -3.923 local terms energy: -596.087949 where: bonds (distance) C4'-P energy: -102.408 bonds (distance) P-C4' energy: -122.608 flat angles C4'-P-C4' energy: -133.721 flat angles P-C4'-P energy: -93.505 tors. eta vs tors. theta energy: -143.845 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1540.495060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.495060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.850351 (E_RNA) where: Base-Base interactions energy: -1036.509 where: short stacking energy: -430.082 Base-Backbone interact. energy: -2.987 local terms energy: -518.353841 where: bonds (distance) C4'-P energy: -106.968 bonds (distance) P-C4' energy: -123.387 flat angles C4'-P-C4' energy: -94.138 flat angles P-C4'-P energy: -96.077 tors. eta vs tors. theta energy: -97.784 Dist. restrs. and SS energy: 17.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1534.199121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.199121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.998863 (E_RNA) where: Base-Base interactions energy: -1005.972 where: short stacking energy: -430.525 Base-Backbone interact. energy: -0.719 local terms energy: -534.308182 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -128.971 flat angles C4'-P-C4' energy: -125.808 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -89.819 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1436.665178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.665178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.299660 (E_RNA) where: Base-Base interactions energy: -927.373 where: short stacking energy: -409.895 Base-Backbone interact. energy: 4.758 local terms energy: -521.684609 where: bonds (distance) C4'-P energy: -104.966 bonds (distance) P-C4' energy: -127.410 flat angles C4'-P-C4' energy: -123.862 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -95.002 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1290.178851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.178851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.611036 (E_RNA) where: Base-Base interactions energy: -837.902 where: short stacking energy: -360.080 Base-Backbone interact. energy: -0.498 local terms energy: -465.211748 where: bonds (distance) C4'-P energy: -114.121 bonds (distance) P-C4' energy: -91.792 flat angles C4'-P-C4' energy: -130.731 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -69.839 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2340.758027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.758027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.384802 (E_RNA) where: Base-Base interactions energy: -1584.256 where: short stacking energy: -698.988 Base-Backbone interact. energy: -5.827 local terms energy: -756.301199 where: bonds (distance) C4'-P energy: -117.530 bonds (distance) P-C4' energy: -142.832 flat angles C4'-P-C4' energy: -164.342 flat angles P-C4'-P energy: -123.771 tors. eta vs tors. theta energy: -207.827 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2165.836825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.608034 (E_RNA) where: Base-Base interactions energy: -1485.981 where: short stacking energy: -628.527 Base-Backbone interact. energy: -1.188 local terms energy: -685.439532 where: bonds (distance) C4'-P energy: -119.528 bonds (distance) P-C4' energy: -144.879 flat angles C4'-P-C4' energy: -153.845 flat angles P-C4'-P energy: -92.775 tors. eta vs tors. theta energy: -174.412 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2190.361386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.361386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.265970 (E_RNA) where: Base-Base interactions energy: -1490.034 where: short stacking energy: -654.889 Base-Backbone interact. energy: -5.785 local terms energy: -695.446988 where: bonds (distance) C4'-P energy: -127.687 bonds (distance) P-C4' energy: -138.372 flat angles C4'-P-C4' energy: -152.516 flat angles P-C4'-P energy: -81.609 tors. eta vs tors. theta energy: -195.262 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2036.605078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.605078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.985471 (E_RNA) where: Base-Base interactions energy: -1386.334 where: short stacking energy: -567.262 Base-Backbone interact. energy: 5.809 local terms energy: -659.459939 where: bonds (distance) C4'-P energy: -117.543 bonds (distance) P-C4' energy: -132.621 flat angles C4'-P-C4' energy: -151.568 flat angles P-C4'-P energy: -91.430 tors. eta vs tors. theta energy: -166.299 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1911.526356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.526356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.451491 (E_RNA) where: Base-Base interactions energy: -1275.861 where: short stacking energy: -563.750 Base-Backbone interact. energy: 0.122 local terms energy: -639.711954 where: bonds (distance) C4'-P energy: -127.299 bonds (distance) P-C4' energy: -119.165 flat angles C4'-P-C4' energy: -134.611 flat angles P-C4'-P energy: -99.624 tors. eta vs tors. theta energy: -159.014 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1742.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.021736 (E_RNA) where: Base-Base interactions energy: -1162.540 where: short stacking energy: -473.858 Base-Backbone interact. energy: 1.319 local terms energy: -594.800466 where: bonds (distance) C4'-P energy: -134.930 bonds (distance) P-C4' energy: -123.431 flat angles C4'-P-C4' energy: -136.156 flat angles P-C4'-P energy: -81.141 tors. eta vs tors. theta energy: -119.142 Dist. restrs. and SS energy: 13.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1582.423493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.423493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.403377 (E_RNA) where: Base-Base interactions energy: -1038.793 where: short stacking energy: -429.034 Base-Backbone interact. energy: 1.192 local terms energy: -560.801995 where: bonds (distance) C4'-P energy: -109.452 bonds (distance) P-C4' energy: -119.722 flat angles C4'-P-C4' energy: -119.569 flat angles P-C4'-P energy: -84.315 tors. eta vs tors. theta energy: -127.744 Dist. restrs. and SS energy: 15.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1506.191546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.191546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.196875 (E_RNA) where: Base-Base interactions energy: -1010.658 where: short stacking energy: -430.495 Base-Backbone interact. energy: 6.429 local terms energy: -505.967664 where: bonds (distance) C4'-P energy: -99.171 bonds (distance) P-C4' energy: -111.512 flat angles C4'-P-C4' energy: -114.211 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -121.828 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1399.599040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.599040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.226748 (E_RNA) where: Base-Base interactions energy: -880.969 where: short stacking energy: -365.663 Base-Backbone interact. energy: 3.282 local terms energy: -530.539971 where: bonds (distance) C4'-P energy: -118.374 bonds (distance) P-C4' energy: -125.680 flat angles C4'-P-C4' energy: -116.931 flat angles P-C4'-P energy: -79.668 tors. eta vs tors. theta energy: -89.887 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1308.324176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.324176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.912012 (E_RNA) where: Base-Base interactions energy: -844.539 where: short stacking energy: -338.984 Base-Backbone interact. energy: -4.242 local terms energy: -472.130905 where: bonds (distance) C4'-P energy: -86.598 bonds (distance) P-C4' energy: -108.199 flat angles C4'-P-C4' energy: -118.023 flat angles P-C4'-P energy: -85.739 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2368.509896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.509896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.167098 (E_RNA) where: Base-Base interactions energy: -1613.288 where: short stacking energy: -683.273 Base-Backbone interact. energy: -3.068 local terms energy: -757.810631 where: bonds (distance) C4'-P energy: -143.558 bonds (distance) P-C4' energy: -149.136 flat angles C4'-P-C4' energy: -153.431 flat angles P-C4'-P energy: -107.086 tors. eta vs tors. theta energy: -204.599 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2137.678897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.678897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.929339 (E_RNA) where: Base-Base interactions energy: -1445.626 where: short stacking energy: -595.371 Base-Backbone interact. energy: -1.657 local terms energy: -697.645552 where: bonds (distance) C4'-P energy: -130.487 bonds (distance) P-C4' energy: -138.963 flat angles C4'-P-C4' energy: -140.321 flat angles P-C4'-P energy: -116.989 tors. eta vs tors. theta energy: -170.887 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2174.840967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.840967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.908744 (E_RNA) where: Base-Base interactions energy: -1460.485 where: short stacking energy: -616.055 Base-Backbone interact. energy: -4.752 local terms energy: -711.671657 where: bonds (distance) C4'-P energy: -136.071 bonds (distance) P-C4' energy: -148.803 flat angles C4'-P-C4' energy: -142.029 flat angles P-C4'-P energy: -94.038 tors. eta vs tors. theta energy: -190.731 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2034.493688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.706756 (E_RNA) where: Base-Base interactions energy: -1381.717 where: short stacking energy: -608.181 Base-Backbone interact. energy: -0.582 local terms energy: -659.407720 where: bonds (distance) C4'-P energy: -121.515 bonds (distance) P-C4' energy: -134.421 flat angles C4'-P-C4' energy: -139.285 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -175.980 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1868.155028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.398336 (E_RNA) where: Base-Base interactions energy: -1245.032 where: short stacking energy: -515.309 Base-Backbone interact. energy: -0.698 local terms energy: -627.668738 where: bonds (distance) C4'-P energy: -124.764 bonds (distance) P-C4' energy: -141.832 flat angles C4'-P-C4' energy: -141.408 flat angles P-C4'-P energy: -80.082 tors. eta vs tors. theta energy: -139.583 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1755.195010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.195010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.951094 (E_RNA) where: Base-Base interactions energy: -1181.768 where: short stacking energy: -470.010 Base-Backbone interact. energy: -0.024 local terms energy: -585.159038 where: bonds (distance) C4'-P energy: -118.308 bonds (distance) P-C4' energy: -135.593 flat angles C4'-P-C4' energy: -121.537 flat angles P-C4'-P energy: -78.348 tors. eta vs tors. theta energy: -131.374 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1615.263054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.263054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.727276 (E_RNA) where: Base-Base interactions energy: -1038.741 where: short stacking energy: -464.369 Base-Backbone interact. energy: 0.655 local terms energy: -579.640908 where: bonds (distance) C4'-P energy: -127.486 bonds (distance) P-C4' energy: -106.400 flat angles C4'-P-C4' energy: -128.960 flat angles P-C4'-P energy: -94.203 tors. eta vs tors. theta energy: -122.593 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1484.733149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.733149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.388687 (E_RNA) where: Base-Base interactions energy: -1012.905 where: short stacking energy: -426.965 Base-Backbone interact. energy: -0.543 local terms energy: -479.940228 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -114.370 flat angles C4'-P-C4' energy: -117.982 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -104.174 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1360.635014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.635014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.007051 (E_RNA) where: Base-Base interactions energy: -854.873 where: short stacking energy: -344.625 Base-Backbone interact. energy: 0.781 local terms energy: -512.915029 where: bonds (distance) C4'-P energy: -125.307 bonds (distance) P-C4' energy: -113.367 flat angles C4'-P-C4' energy: -115.356 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1327.498879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.498879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.383269 (E_RNA) where: Base-Base interactions energy: -855.793 where: short stacking energy: -359.832 Base-Backbone interact. energy: -0.710 local terms energy: -485.880176 where: bonds (distance) C4'-P energy: -108.737 bonds (distance) P-C4' energy: -113.270 flat angles C4'-P-C4' energy: -116.395 flat angles P-C4'-P energy: -72.253 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 14.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2355.158915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.158915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.478678 (E_RNA) where: Base-Base interactions energy: -1613.933 where: short stacking energy: -679.522 Base-Backbone interact. energy: -4.197 local terms energy: -743.349200 where: bonds (distance) C4'-P energy: -142.590 bonds (distance) P-C4' energy: -123.078 flat angles C4'-P-C4' energy: -165.393 flat angles P-C4'-P energy: -91.871 tors. eta vs tors. theta energy: -220.417 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2221.316405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.316405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.912060 (E_RNA) where: Base-Base interactions energy: -1507.170 where: short stacking energy: -645.980 Base-Backbone interact. energy: -3.852 local terms energy: -711.890452 where: bonds (distance) C4'-P energy: -138.797 bonds (distance) P-C4' energy: -136.737 flat angles C4'-P-C4' energy: -153.912 flat angles P-C4'-P energy: -90.572 tors. eta vs tors. theta energy: -191.872 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2077.290218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.290218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.994456 (E_RNA) where: Base-Base interactions energy: -1424.655 where: short stacking energy: -606.006 Base-Backbone interact. energy: 5.710 local terms energy: -667.049164 where: bonds (distance) C4'-P energy: -135.281 bonds (distance) P-C4' energy: -128.213 flat angles C4'-P-C4' energy: -148.151 flat angles P-C4'-P energy: -96.151 tors. eta vs tors. theta energy: -159.252 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1997.818186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.818186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.934085 (E_RNA) where: Base-Base interactions energy: -1343.424 where: short stacking energy: -563.797 Base-Backbone interact. energy: 4.076 local terms energy: -660.585863 where: bonds (distance) C4'-P energy: -135.683 bonds (distance) P-C4' energy: -124.135 flat angles C4'-P-C4' energy: -146.470 flat angles P-C4'-P energy: -87.011 tors. eta vs tors. theta energy: -167.287 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1875.571788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.571788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.550744 (E_RNA) where: Base-Base interactions energy: -1243.655 where: short stacking energy: -543.683 Base-Backbone interact. energy: -3.967 local terms energy: -632.928605 where: bonds (distance) C4'-P energy: -133.710 bonds (distance) P-C4' energy: -128.614 flat angles C4'-P-C4' energy: -123.327 flat angles P-C4'-P energy: -93.988 tors. eta vs tors. theta energy: -153.289 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1647.641219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.641219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.131176 (E_RNA) where: Base-Base interactions energy: -1059.790 where: short stacking energy: -469.987 Base-Backbone interact. energy: -4.416 local terms energy: -588.924949 where: bonds (distance) C4'-P energy: -119.440 bonds (distance) P-C4' energy: -130.875 flat angles C4'-P-C4' energy: -134.436 flat angles P-C4'-P energy: -86.972 tors. eta vs tors. theta energy: -117.203 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1683.475409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.475409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.336279 (E_RNA) where: Base-Base interactions energy: -1122.541 where: short stacking energy: -478.925 Base-Backbone interact. energy: -0.845 local terms energy: -574.950837 where: bonds (distance) C4'-P energy: -120.019 bonds (distance) P-C4' energy: -106.968 flat angles C4'-P-C4' energy: -122.529 flat angles P-C4'-P energy: -82.380 tors. eta vs tors. theta energy: -143.054 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1421.525238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.525238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.122594 (E_RNA) where: Base-Base interactions energy: -917.112 where: short stacking energy: -383.300 Base-Backbone interact. energy: -1.789 local terms energy: -512.221149 where: bonds (distance) C4'-P energy: -124.845 bonds (distance) P-C4' energy: -134.012 flat angles C4'-P-C4' energy: -104.281 flat angles P-C4'-P energy: -72.426 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1375.803760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.803760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.190220 (E_RNA) where: Base-Base interactions energy: -895.353 where: short stacking energy: -383.000 Base-Backbone interact. energy: 4.068 local terms energy: -502.905398 where: bonds (distance) C4'-P energy: -114.567 bonds (distance) P-C4' energy: -109.113 flat angles C4'-P-C4' energy: -136.241 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -90.464 Dist. restrs. and SS energy: 18.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1369.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.626499 (E_RNA) where: Base-Base interactions energy: -912.544 where: short stacking energy: -367.134 Base-Backbone interact. energy: 3.784 local terms energy: -465.866555 where: bonds (distance) C4'-P energy: -101.560 bonds (distance) P-C4' energy: -91.354 flat angles C4'-P-C4' energy: -125.347 flat angles P-C4'-P energy: -63.997 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2369.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.295007 (E_RNA) where: Base-Base interactions energy: -1631.266 where: short stacking energy: -709.498 Base-Backbone interact. energy: -1.105 local terms energy: -744.923935 where: bonds (distance) C4'-P energy: -134.204 bonds (distance) P-C4' energy: -133.615 flat angles C4'-P-C4' energy: -158.637 flat angles P-C4'-P energy: -102.722 tors. eta vs tors. theta energy: -215.745 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2213.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.021293 (E_RNA) where: Base-Base interactions energy: -1473.024 where: short stacking energy: -642.636 Base-Backbone interact. energy: -3.554 local terms energy: -739.442925 where: bonds (distance) C4'-P energy: -136.637 bonds (distance) P-C4' energy: -136.866 flat angles C4'-P-C4' energy: -155.538 flat angles P-C4'-P energy: -107.427 tors. eta vs tors. theta energy: -202.975 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2066.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.784497 (E_RNA) where: Base-Base interactions energy: -1412.673 where: short stacking energy: -571.350 Base-Backbone interact. energy: -2.737 local terms energy: -658.374499 where: bonds (distance) C4'-P energy: -124.239 bonds (distance) P-C4' energy: -129.781 flat angles C4'-P-C4' energy: -143.342 flat angles P-C4'-P energy: -101.507 tors. eta vs tors. theta energy: -159.506 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2024.682351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.682351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.601880 (E_RNA) where: Base-Base interactions energy: -1367.951 where: short stacking energy: -594.949 Base-Backbone interact. energy: -0.623 local terms energy: -660.027119 where: bonds (distance) C4'-P energy: -120.711 bonds (distance) P-C4' energy: -121.488 flat angles C4'-P-C4' energy: -153.049 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -170.350 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1903.904693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.904693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.450936 (E_RNA) where: Base-Base interactions energy: -1286.651 where: short stacking energy: -550.910 Base-Backbone interact. energy: -1.002 local terms energy: -620.797957 where: bonds (distance) C4'-P energy: -109.169 bonds (distance) P-C4' energy: -123.305 flat angles C4'-P-C4' energy: -143.141 flat angles P-C4'-P energy: -86.354 tors. eta vs tors. theta energy: -158.829 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1665.578981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.578981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.698894 (E_RNA) where: Base-Base interactions energy: -1109.973 where: short stacking energy: -497.617 Base-Backbone interact. energy: -1.205 local terms energy: -556.521174 where: bonds (distance) C4'-P energy: -94.810 bonds (distance) P-C4' energy: -121.556 flat angles C4'-P-C4' energy: -130.996 flat angles P-C4'-P energy: -78.118 tors. eta vs tors. theta energy: -131.040 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1698.887931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.887931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.230161 (E_RNA) where: Base-Base interactions energy: -1146.595 where: short stacking energy: -469.084 Base-Backbone interact. energy: -3.451 local terms energy: -560.183973 where: bonds (distance) C4'-P energy: -124.588 bonds (distance) P-C4' energy: -112.551 flat angles C4'-P-C4' energy: -115.929 flat angles P-C4'-P energy: -76.135 tors. eta vs tors. theta energy: -130.981 Dist. restrs. and SS energy: 11.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1458.850674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.850674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.373506 (E_RNA) where: Base-Base interactions energy: -939.374 where: short stacking energy: -386.658 Base-Backbone interact. energy: -4.908 local terms energy: -525.091168 where: bonds (distance) C4'-P energy: -119.545 bonds (distance) P-C4' energy: -120.031 flat angles C4'-P-C4' energy: -117.910 flat angles P-C4'-P energy: -76.706 tors. eta vs tors. theta energy: -90.899 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1412.359795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.359795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.657503 (E_RNA) where: Base-Base interactions energy: -899.521 where: short stacking energy: -392.330 Base-Backbone interact. energy: 2.250 local terms energy: -528.386617 where: bonds (distance) C4'-P energy: -111.645 bonds (distance) P-C4' energy: -124.122 flat angles C4'-P-C4' energy: -126.079 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -99.808 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1322.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.008522 (E_RNA) where: Base-Base interactions energy: -854.271 where: short stacking energy: -350.138 Base-Backbone interact. energy: 1.126 local terms energy: -488.863851 where: bonds (distance) C4'-P energy: -120.929 bonds (distance) P-C4' energy: -129.125 flat angles C4'-P-C4' energy: -104.791 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -84.768 Dist. restrs. and SS energy: 19.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2353.047976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.047976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.344544 (E_RNA) where: Base-Base interactions energy: -1620.361 where: short stacking energy: -676.359 Base-Backbone interact. energy: 0.322 local terms energy: -738.305410 where: bonds (distance) C4'-P energy: -135.321 bonds (distance) P-C4' energy: -135.892 flat angles C4'-P-C4' energy: -152.040 flat angles P-C4'-P energy: -109.712 tors. eta vs tors. theta energy: -205.340 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2207.111449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.111449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.423011 (E_RNA) where: Base-Base interactions energy: -1493.206 where: short stacking energy: -640.817 Base-Backbone interact. energy: -2.744 local terms energy: -712.473497 where: bonds (distance) C4'-P energy: -138.792 bonds (distance) P-C4' energy: -140.897 flat angles C4'-P-C4' energy: -151.798 flat angles P-C4'-P energy: -98.615 tors. eta vs tors. theta energy: -182.372 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2065.566236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.566236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.567833 (E_RNA) where: Base-Base interactions energy: -1386.296 where: short stacking energy: -574.123 Base-Backbone interact. energy: -4.051 local terms energy: -685.220457 where: bonds (distance) C4'-P energy: -128.727 bonds (distance) P-C4' energy: -145.846 flat angles C4'-P-C4' energy: -150.557 flat angles P-C4'-P energy: -94.173 tors. eta vs tors. theta energy: -165.917 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2015.627146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.627146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.755849 (E_RNA) where: Base-Base interactions energy: -1345.996 where: short stacking energy: -600.302 Base-Backbone interact. energy: -3.358 local terms energy: -672.402111 where: bonds (distance) C4'-P energy: -124.644 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -140.262 flat angles P-C4'-P energy: -93.661 tors. eta vs tors. theta energy: -180.257 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1855.344716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.344716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.628503 (E_RNA) where: Base-Base interactions energy: -1249.145 where: short stacking energy: -519.915 Base-Backbone interact. energy: -4.277 local terms energy: -605.206705 where: bonds (distance) C4'-P energy: -133.838 bonds (distance) P-C4' energy: -125.058 flat angles C4'-P-C4' energy: -143.591 flat angles P-C4'-P energy: -68.624 tors. eta vs tors. theta energy: -134.095 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1662.034742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.034742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.940233 (E_RNA) where: Base-Base interactions energy: -1066.654 where: short stacking energy: -491.015 Base-Backbone interact. energy: -3.599 local terms energy: -599.687326 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -128.949 flat angles C4'-P-C4' energy: -124.186 flat angles P-C4'-P energy: -93.042 tors. eta vs tors. theta energy: -134.970 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1715.002582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.002582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.874607 (E_RNA) where: Base-Base interactions energy: -1137.377 where: short stacking energy: -483.214 Base-Backbone interact. energy: -1.354 local terms energy: -589.143850 where: bonds (distance) C4'-P energy: -111.127 bonds (distance) P-C4' energy: -108.429 flat angles C4'-P-C4' energy: -133.906 flat angles P-C4'-P energy: -81.224 tors. eta vs tors. theta energy: -154.457 Dist. restrs. and SS energy: 12.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1455.254953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.254953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.036322 (E_RNA) where: Base-Base interactions energy: -961.597 where: short stacking energy: -429.414 Base-Backbone interact. energy: 0.800 local terms energy: -506.239476 where: bonds (distance) C4'-P energy: -97.477 bonds (distance) P-C4' energy: -116.767 flat angles C4'-P-C4' energy: -120.189 flat angles P-C4'-P energy: -72.421 tors. eta vs tors. theta energy: -99.386 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1324.262046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.262046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.085724 (E_RNA) where: Base-Base interactions energy: -838.077 where: short stacking energy: -374.652 Base-Backbone interact. energy: -2.760 local terms energy: -498.248027 where: bonds (distance) C4'-P energy: -105.340 bonds (distance) P-C4' energy: -119.407 flat angles C4'-P-C4' energy: -123.446 flat angles P-C4'-P energy: -68.178 tors. eta vs tors. theta energy: -81.877 Dist. restrs. and SS energy: 14.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1183.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.730165 (E_RNA) where: Base-Base interactions energy: -755.870 where: short stacking energy: -318.788 Base-Backbone interact. energy: 3.888 local terms energy: -449.748157 where: bonds (distance) C4'-P energy: -113.291 bonds (distance) P-C4' energy: -115.091 flat angles C4'-P-C4' energy: -103.735 flat angles P-C4'-P energy: -62.642 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 18.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2383.033711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.033711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.194650 (E_RNA) where: Base-Base interactions energy: -1581.498 where: short stacking energy: -672.073 Base-Backbone interact. energy: -4.259 local terms energy: -803.437898 where: bonds (distance) C4'-P energy: -151.229 bonds (distance) P-C4' energy: -154.566 flat angles C4'-P-C4' energy: -169.685 flat angles P-C4'-P energy: -113.717 tors. eta vs tors. theta energy: -214.241 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2234.234627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.234627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.849773 (E_RNA) where: Base-Base interactions energy: -1489.729 where: short stacking energy: -656.217 Base-Backbone interact. energy: -0.332 local terms energy: -745.788316 where: bonds (distance) C4'-P energy: -144.805 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -165.557 flat angles P-C4'-P energy: -116.418 tors. eta vs tors. theta energy: -190.604 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2104.047163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.047163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.564654 (E_RNA) where: Base-Base interactions energy: -1412.372 where: short stacking energy: -620.236 Base-Backbone interact. energy: 0.898 local terms energy: -698.090316 where: bonds (distance) C4'-P energy: -130.237 bonds (distance) P-C4' energy: -128.073 flat angles C4'-P-C4' energy: -152.070 flat angles P-C4'-P energy: -106.198 tors. eta vs tors. theta energy: -181.511 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2004.062385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.062385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.905365 (E_RNA) where: Base-Base interactions energy: -1370.216 where: short stacking energy: -543.721 Base-Backbone interact. energy: -1.440 local terms energy: -639.249837 where: bonds (distance) C4'-P energy: -134.377 bonds (distance) P-C4' energy: -143.214 flat angles C4'-P-C4' energy: -143.263 flat angles P-C4'-P energy: -81.255 tors. eta vs tors. theta energy: -137.140 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1873.078192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.078192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.384456 (E_RNA) where: Base-Base interactions energy: -1263.006 where: short stacking energy: -530.494 Base-Backbone interact. energy: 6.897 local terms energy: -619.274955 where: bonds (distance) C4'-P energy: -119.658 bonds (distance) P-C4' energy: -128.662 flat angles C4'-P-C4' energy: -139.862 flat angles P-C4'-P energy: -81.529 tors. eta vs tors. theta energy: -149.564 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1681.575639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.575639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.897114 (E_RNA) where: Base-Base interactions energy: -1115.622 where: short stacking energy: -486.243 Base-Backbone interact. energy: -1.475 local terms energy: -572.800128 where: bonds (distance) C4'-P energy: -106.551 bonds (distance) P-C4' energy: -119.920 flat angles C4'-P-C4' energy: -132.261 flat angles P-C4'-P energy: -76.545 tors. eta vs tors. theta energy: -137.524 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1671.759899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.759899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.165403 (E_RNA) where: Base-Base interactions energy: -1120.089 where: short stacking energy: -456.324 Base-Backbone interact. energy: -3.002 local terms energy: -557.073604 where: bonds (distance) C4'-P energy: -108.203 bonds (distance) P-C4' energy: -109.440 flat angles C4'-P-C4' energy: -123.760 flat angles P-C4'-P energy: -96.761 tors. eta vs tors. theta energy: -118.909 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1510.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.609820 (E_RNA) where: Base-Base interactions energy: -990.897 where: short stacking energy: -429.998 Base-Backbone interact. energy: 0.258 local terms energy: -526.970312 where: bonds (distance) C4'-P energy: -90.291 bonds (distance) P-C4' energy: -129.029 flat angles C4'-P-C4' energy: -118.248 flat angles P-C4'-P energy: -79.509 tors. eta vs tors. theta energy: -109.893 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1306.733547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.733547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.409659 (E_RNA) where: Base-Base interactions energy: -829.667 where: short stacking energy: -352.134 Base-Backbone interact. energy: -1.868 local terms energy: -484.874314 where: bonds (distance) C4'-P energy: -119.827 bonds (distance) P-C4' energy: -100.973 flat angles C4'-P-C4' energy: -98.691 flat angles P-C4'-P energy: -80.775 tors. eta vs tors. theta energy: -84.608 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1210.170673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.170673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.232263 (E_RNA) where: Base-Base interactions energy: -773.994 where: short stacking energy: -346.858 Base-Backbone interact. energy: 2.221 local terms energy: -457.459838 where: bonds (distance) C4'-P energy: -122.860 bonds (distance) P-C4' energy: -103.286 flat angles C4'-P-C4' energy: -104.577 flat angles P-C4'-P energy: -67.948 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 19.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2354.809455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.809455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.008154 (E_RNA) where: Base-Base interactions energy: -1628.560 where: short stacking energy: -673.798 Base-Backbone interact. energy: -4.716 local terms energy: -729.731791 where: bonds (distance) C4'-P energy: -137.367 bonds (distance) P-C4' energy: -129.290 flat angles C4'-P-C4' energy: -152.187 flat angles P-C4'-P energy: -97.171 tors. eta vs tors. theta energy: -213.717 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2247.415757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.415757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.199725 (E_RNA) where: Base-Base interactions energy: -1513.108 where: short stacking energy: -627.629 Base-Backbone interact. energy: -3.436 local terms energy: -733.655714 where: bonds (distance) C4'-P energy: -137.472 bonds (distance) P-C4' energy: -134.386 flat angles C4'-P-C4' energy: -157.461 flat angles P-C4'-P energy: -106.930 tors. eta vs tors. theta energy: -197.406 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2076.057043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.057043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.424819 (E_RNA) where: Base-Base interactions energy: -1407.298 where: short stacking energy: -604.335 Base-Backbone interact. energy: 0.481 local terms energy: -677.607889 where: bonds (distance) C4'-P energy: -130.464 bonds (distance) P-C4' energy: -130.941 flat angles C4'-P-C4' energy: -146.310 flat angles P-C4'-P energy: -93.951 tors. eta vs tors. theta energy: -175.941 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2016.499593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.499593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.652763 (E_RNA) where: Base-Base interactions energy: -1355.912 where: short stacking energy: -553.310 Base-Backbone interact. energy: -4.711 local terms energy: -666.029692 where: bonds (distance) C4'-P energy: -133.803 bonds (distance) P-C4' energy: -133.201 flat angles C4'-P-C4' energy: -145.774 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -158.066 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1925.492994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.492994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.253473 (E_RNA) where: Base-Base interactions energy: -1289.706 where: short stacking energy: -540.899 Base-Backbone interact. energy: -3.388 local terms energy: -637.159242 where: bonds (distance) C4'-P energy: -139.540 bonds (distance) P-C4' energy: -133.390 flat angles C4'-P-C4' energy: -137.617 flat angles P-C4'-P energy: -80.028 tors. eta vs tors. theta energy: -146.584 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1645.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.485191 (E_RNA) where: Base-Base interactions energy: -1073.508 where: short stacking energy: -516.387 Base-Backbone interact. energy: 0.743 local terms energy: -575.720382 where: bonds (distance) C4'-P energy: -113.982 bonds (distance) P-C4' energy: -117.113 flat angles C4'-P-C4' energy: -134.742 flat angles P-C4'-P energy: -70.559 tors. eta vs tors. theta energy: -139.324 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1659.667814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.667814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.858258 (E_RNA) where: Base-Base interactions energy: -1097.536 where: short stacking energy: -462.102 Base-Backbone interact. energy: -1.900 local terms energy: -567.422563 where: bonds (distance) C4'-P energy: -121.535 bonds (distance) P-C4' energy: -129.929 flat angles C4'-P-C4' energy: -133.531 flat angles P-C4'-P energy: -66.875 tors. eta vs tors. theta energy: -115.551 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1508.659581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.659581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.784350 (E_RNA) where: Base-Base interactions energy: -980.831 where: short stacking energy: -405.985 Base-Backbone interact. energy: 4.501 local terms energy: -538.454299 where: bonds (distance) C4'-P energy: -110.524 bonds (distance) P-C4' energy: -130.179 flat angles C4'-P-C4' energy: -108.450 flat angles P-C4'-P energy: -83.294 tors. eta vs tors. theta energy: -106.007 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1353.222726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.222726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.135235 (E_RNA) where: Base-Base interactions energy: -897.610 where: short stacking energy: -375.762 Base-Backbone interact. energy: -0.664 local terms energy: -468.862035 where: bonds (distance) C4'-P energy: -108.976 bonds (distance) P-C4' energy: -100.072 flat angles C4'-P-C4' energy: -91.913 flat angles P-C4'-P energy: -73.973 tors. eta vs tors. theta energy: -93.928 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1190.546282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.546282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.744475 (E_RNA) where: Base-Base interactions energy: -772.862 where: short stacking energy: -322.332 Base-Backbone interact. energy: 8.503 local terms energy: -441.385823 where: bonds (distance) C4'-P energy: -93.815 bonds (distance) P-C4' energy: -106.730 flat angles C4'-P-C4' energy: -94.357 flat angles P-C4'-P energy: -72.941 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2357.357709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.357709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.739249 (E_RNA) where: Base-Base interactions energy: -1597.947 where: short stacking energy: -671.961 Base-Backbone interact. energy: -3.050 local terms energy: -762.741828 where: bonds (distance) C4'-P energy: -148.058 bonds (distance) P-C4' energy: -153.053 flat angles C4'-P-C4' energy: -161.192 flat angles P-C4'-P energy: -92.214 tors. eta vs tors. theta energy: -208.226 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2244.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.623446 (E_RNA) where: Base-Base interactions energy: -1508.999 where: short stacking energy: -652.641 Base-Backbone interact. energy: -7.843 local terms energy: -728.782175 where: bonds (distance) C4'-P energy: -125.555 bonds (distance) P-C4' energy: -140.258 flat angles C4'-P-C4' energy: -161.035 flat angles P-C4'-P energy: -102.885 tors. eta vs tors. theta energy: -199.048 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2112.110757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.110757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.496756 (E_RNA) where: Base-Base interactions energy: -1430.151 where: short stacking energy: -596.573 Base-Backbone interact. energy: -2.961 local terms energy: -687.385126 where: bonds (distance) C4'-P energy: -127.105 bonds (distance) P-C4' energy: -137.739 flat angles C4'-P-C4' energy: -146.303 flat angles P-C4'-P energy: -98.376 tors. eta vs tors. theta energy: -177.862 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2065.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.710434 (E_RNA) where: Base-Base interactions energy: -1403.258 where: short stacking energy: -596.768 Base-Backbone interact. energy: 0.621 local terms energy: -670.072937 where: bonds (distance) C4'-P energy: -117.826 bonds (distance) P-C4' energy: -143.338 flat angles C4'-P-C4' energy: -147.515 flat angles P-C4'-P energy: -84.978 tors. eta vs tors. theta energy: -176.417 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1894.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.618033 (E_RNA) where: Base-Base interactions energy: -1284.839 where: short stacking energy: -532.540 Base-Backbone interact. energy: -2.406 local terms energy: -609.372884 where: bonds (distance) C4'-P energy: -112.853 bonds (distance) P-C4' energy: -117.650 flat angles C4'-P-C4' energy: -139.534 flat angles P-C4'-P energy: -92.802 tors. eta vs tors. theta energy: -146.533 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1690.539915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.539915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.362043 (E_RNA) where: Base-Base interactions energy: -1080.333 where: short stacking energy: -512.177 Base-Backbone interact. energy: -1.153 local terms energy: -611.876055 where: bonds (distance) C4'-P energy: -101.353 bonds (distance) P-C4' energy: -131.300 flat angles C4'-P-C4' energy: -130.128 flat angles P-C4'-P energy: -91.884 tors. eta vs tors. theta energy: -157.212 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1642.453951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.453951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.452783 (E_RNA) where: Base-Base interactions energy: -1071.538 where: short stacking energy: -456.131 Base-Backbone interact. energy: -3.802 local terms energy: -571.112955 where: bonds (distance) C4'-P energy: -107.447 bonds (distance) P-C4' energy: -121.105 flat angles C4'-P-C4' energy: -134.989 flat angles P-C4'-P energy: -85.541 tors. eta vs tors. theta energy: -122.032 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1593.103612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.103612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.065271 (E_RNA) where: Base-Base interactions energy: -1068.723 where: short stacking energy: -417.142 Base-Backbone interact. energy: -1.884 local terms energy: -532.457540 where: bonds (distance) C4'-P energy: -115.371 bonds (distance) P-C4' energy: -123.415 flat angles C4'-P-C4' energy: -122.774 flat angles P-C4'-P energy: -67.447 tors. eta vs tors. theta energy: -103.450 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1371.513546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.513546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.454232 (E_RNA) where: Base-Base interactions energy: -871.769 where: short stacking energy: -373.075 Base-Backbone interact. energy: -1.864 local terms energy: -509.821052 where: bonds (distance) C4'-P energy: -103.096 bonds (distance) P-C4' energy: -118.915 flat angles C4'-P-C4' energy: -117.150 flat angles P-C4'-P energy: -76.558 tors. eta vs tors. theta energy: -94.102 Dist. restrs. and SS energy: 11.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1188.111282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.111282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.321002 (E_RNA) where: Base-Base interactions energy: -755.999 where: short stacking energy: -308.198 Base-Backbone interact. energy: -1.625 local terms energy: -447.696937 where: bonds (distance) C4'-P energy: -99.589 bonds (distance) P-C4' energy: -115.643 flat angles C4'-P-C4' energy: -113.643 flat angles P-C4'-P energy: -61.291 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2351.660631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.660631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.724351 (E_RNA) where: Base-Base interactions energy: -1611.839 where: short stacking energy: -675.990 Base-Backbone interact. energy: -2.852 local terms energy: -743.033329 where: bonds (distance) C4'-P energy: -136.214 bonds (distance) P-C4' energy: -140.974 flat angles C4'-P-C4' energy: -154.105 flat angles P-C4'-P energy: -103.062 tors. eta vs tors. theta energy: -208.678 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2227.626568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.626568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.243437 (E_RNA) where: Base-Base interactions energy: -1505.134 where: short stacking energy: -636.132 Base-Backbone interact. energy: -4.356 local terms energy: -719.754284 where: bonds (distance) C4'-P energy: -135.229 bonds (distance) P-C4' energy: -132.225 flat angles C4'-P-C4' energy: -145.990 flat angles P-C4'-P energy: -113.852 tors. eta vs tors. theta energy: -192.459 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2080.131529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.131529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.609871 (E_RNA) where: Base-Base interactions energy: -1406.402 where: short stacking energy: -602.880 Base-Backbone interact. energy: 1.255 local terms energy: -684.462961 where: bonds (distance) C4'-P energy: -122.095 bonds (distance) P-C4' energy: -131.764 flat angles C4'-P-C4' energy: -148.943 flat angles P-C4'-P energy: -102.612 tors. eta vs tors. theta energy: -179.049 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2021.883123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.883123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.476895 (E_RNA) where: Base-Base interactions energy: -1369.536 where: short stacking energy: -586.811 Base-Backbone interact. energy: -1.925 local terms energy: -658.015582 where: bonds (distance) C4'-P energy: -122.373 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -145.961 flat angles P-C4'-P energy: -96.154 tors. eta vs tors. theta energy: -170.963 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1877.675909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.675909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.687188 (E_RNA) where: Base-Base interactions energy: -1276.518 where: short stacking energy: -552.586 Base-Backbone interact. energy: -3.075 local terms energy: -604.094144 where: bonds (distance) C4'-P energy: -111.748 bonds (distance) P-C4' energy: -120.419 flat angles C4'-P-C4' energy: -134.836 flat angles P-C4'-P energy: -82.917 tors. eta vs tors. theta energy: -154.175 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1704.014365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.014365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.353072 (E_RNA) where: Base-Base interactions energy: -1108.548 where: short stacking energy: -476.771 Base-Backbone interact. energy: -3.129 local terms energy: -597.676222 where: bonds (distance) C4'-P energy: -128.236 bonds (distance) P-C4' energy: -101.445 flat angles C4'-P-C4' energy: -136.442 flat angles P-C4'-P energy: -99.546 tors. eta vs tors. theta energy: -132.007 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1613.654318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.654318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.454099 (E_RNA) where: Base-Base interactions energy: -1060.032 where: short stacking energy: -456.519 Base-Backbone interact. energy: -3.122 local terms energy: -553.300221 where: bonds (distance) C4'-P energy: -112.206 bonds (distance) P-C4' energy: -135.879 flat angles C4'-P-C4' energy: -115.495 flat angles P-C4'-P energy: -73.235 tors. eta vs tors. theta energy: -116.485 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1572.956628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.956628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.839193 (E_RNA) where: Base-Base interactions energy: -1028.888 where: short stacking energy: -463.322 Base-Backbone interact. energy: -0.776 local terms energy: -554.175215 where: bonds (distance) C4'-P energy: -103.590 bonds (distance) P-C4' energy: -112.821 flat angles C4'-P-C4' energy: -120.449 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -131.262 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1385.288521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.288521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.459668 (E_RNA) where: Base-Base interactions energy: -921.835 where: short stacking energy: -404.456 Base-Backbone interact. energy: 3.885 local terms energy: -482.508890 where: bonds (distance) C4'-P energy: -116.024 bonds (distance) P-C4' energy: -116.607 flat angles C4'-P-C4' energy: -100.941 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -90.194 Dist. restrs. and SS energy: 15.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1208.383584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.383584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.159306 (E_RNA) where: Base-Base interactions energy: -773.530 where: short stacking energy: -323.226 Base-Backbone interact. energy: 2.639 local terms energy: -458.267409 where: bonds (distance) C4'-P energy: -119.039 bonds (distance) P-C4' energy: -110.923 flat angles C4'-P-C4' energy: -108.697 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 20.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2337.402667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.402667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.712414 (E_RNA) where: Base-Base interactions energy: -1607.397 where: short stacking energy: -662.641 Base-Backbone interact. energy: 0.586 local terms energy: -736.901319 where: bonds (distance) C4'-P energy: -129.130 bonds (distance) P-C4' energy: -149.011 flat angles C4'-P-C4' energy: -152.333 flat angles P-C4'-P energy: -117.832 tors. eta vs tors. theta energy: -188.595 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2231.115379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.115379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.625542 (E_RNA) where: Base-Base interactions energy: -1513.113 where: short stacking energy: -635.596 Base-Backbone interact. energy: -6.922 local terms energy: -712.591169 where: bonds (distance) C4'-P energy: -126.458 bonds (distance) P-C4' energy: -139.061 flat angles C4'-P-C4' energy: -152.208 flat angles P-C4'-P energy: -101.125 tors. eta vs tors. theta energy: -193.740 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2105.552618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.552618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.387605 (E_RNA) where: Base-Base interactions energy: -1442.130 where: short stacking energy: -601.658 Base-Backbone interact. energy: -1.925 local terms energy: -671.333065 where: bonds (distance) C4'-P energy: -132.989 bonds (distance) P-C4' energy: -128.784 flat angles C4'-P-C4' energy: -135.384 flat angles P-C4'-P energy: -90.335 tors. eta vs tors. theta energy: -183.842 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2035.361302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.361302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.888359 (E_RNA) where: Base-Base interactions energy: -1365.701 where: short stacking energy: -587.909 Base-Backbone interact. energy: -3.185 local terms energy: -671.001953 where: bonds (distance) C4'-P energy: -130.483 bonds (distance) P-C4' energy: -133.974 flat angles C4'-P-C4' energy: -139.330 flat angles P-C4'-P energy: -87.144 tors. eta vs tors. theta energy: -180.071 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1900.995974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.995974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.441283 (E_RNA) where: Base-Base interactions energy: -1255.487 where: short stacking energy: -540.790 Base-Backbone interact. energy: 3.269 local terms energy: -654.222920 where: bonds (distance) C4'-P energy: -145.568 bonds (distance) P-C4' energy: -134.856 flat angles C4'-P-C4' energy: -139.457 flat angles P-C4'-P energy: -93.635 tors. eta vs tors. theta energy: -140.707 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1670.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.108066 (E_RNA) where: Base-Base interactions energy: -1103.119 where: short stacking energy: -458.598 Base-Backbone interact. energy: 1.335 local terms energy: -572.323619 where: bonds (distance) C4'-P energy: -102.364 bonds (distance) P-C4' energy: -113.765 flat angles C4'-P-C4' energy: -141.891 flat angles P-C4'-P energy: -86.177 tors. eta vs tors. theta energy: -128.126 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1603.528463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.528463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.162992 (E_RNA) where: Base-Base interactions energy: -1061.326 where: short stacking energy: -440.467 Base-Backbone interact. energy: 4.391 local terms energy: -550.228593 where: bonds (distance) C4'-P energy: -99.288 bonds (distance) P-C4' energy: -119.929 flat angles C4'-P-C4' energy: -128.743 flat angles P-C4'-P energy: -92.426 tors. eta vs tors. theta energy: -109.841 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1577.643822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.643822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.926893 (E_RNA) where: Base-Base interactions energy: -1062.021 where: short stacking energy: -457.654 Base-Backbone interact. energy: 0.856 local terms energy: -524.762693 where: bonds (distance) C4'-P energy: -115.824 bonds (distance) P-C4' energy: -112.294 flat angles C4'-P-C4' energy: -114.278 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -124.165 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1379.768466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.768466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.564594 (E_RNA) where: Base-Base interactions energy: -897.946 where: short stacking energy: -368.722 Base-Backbone interact. energy: 0.222 local terms energy: -489.840868 where: bonds (distance) C4'-P energy: -99.425 bonds (distance) P-C4' energy: -111.494 flat angles C4'-P-C4' energy: -123.048 flat angles P-C4'-P energy: -86.186 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1216.758812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.758812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.930117 (E_RNA) where: Base-Base interactions energy: -779.059 where: short stacking energy: -324.158 Base-Backbone interact. energy: -1.980 local terms energy: -453.891269 where: bonds (distance) C4'-P energy: -98.485 bonds (distance) P-C4' energy: -136.574 flat angles C4'-P-C4' energy: -100.522 flat angles P-C4'-P energy: -70.828 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2381.010966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.010966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.162890 (E_RNA) where: Base-Base interactions energy: -1613.700 where: short stacking energy: -669.514 Base-Backbone interact. energy: -7.650 local terms energy: -765.812572 where: bonds (distance) C4'-P energy: -140.253 bonds (distance) P-C4' energy: -131.688 flat angles C4'-P-C4' energy: -163.848 flat angles P-C4'-P energy: -114.631 tors. eta vs tors. theta energy: -215.394 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2256.363495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.363495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.535040 (E_RNA) where: Base-Base interactions energy: -1511.432 where: short stacking energy: -654.410 Base-Backbone interact. energy: -0.824 local terms energy: -745.279304 where: bonds (distance) C4'-P energy: -138.895 bonds (distance) P-C4' energy: -141.926 flat angles C4'-P-C4' energy: -146.115 flat angles P-C4'-P energy: -111.902 tors. eta vs tors. theta energy: -206.442 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2089.266908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.266908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.138208 (E_RNA) where: Base-Base interactions energy: -1436.229 where: short stacking energy: -596.256 Base-Backbone interact. energy: 0.417 local terms energy: -662.326080 where: bonds (distance) C4'-P energy: -122.206 bonds (distance) P-C4' energy: -120.355 flat angles C4'-P-C4' energy: -153.568 flat angles P-C4'-P energy: -100.609 tors. eta vs tors. theta energy: -165.588 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2040.326087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.326087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.310424 (E_RNA) where: Base-Base interactions energy: -1361.377 where: short stacking energy: -585.747 Base-Backbone interact. energy: -4.303 local terms energy: -677.630226 where: bonds (distance) C4'-P energy: -118.685 bonds (distance) P-C4' energy: -119.224 flat angles C4'-P-C4' energy: -151.536 flat angles P-C4'-P energy: -105.968 tors. eta vs tors. theta energy: -182.217 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1903.192488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.192488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.705049 (E_RNA) where: Base-Base interactions energy: -1291.127 where: short stacking energy: -539.865 Base-Backbone interact. energy: -6.733 local terms energy: -610.845447 where: bonds (distance) C4'-P energy: -121.979 bonds (distance) P-C4' energy: -109.638 flat angles C4'-P-C4' energy: -135.460 flat angles P-C4'-P energy: -88.361 tors. eta vs tors. theta energy: -155.408 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1667.299463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.299463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.981275 (E_RNA) where: Base-Base interactions energy: -1104.256 where: short stacking energy: -473.982 Base-Backbone interact. energy: -2.930 local terms energy: -563.794610 where: bonds (distance) C4'-P energy: -102.388 bonds (distance) P-C4' energy: -134.639 flat angles C4'-P-C4' energy: -122.985 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -113.669 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1602.261349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.261349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.304202 (E_RNA) where: Base-Base interactions energy: -1033.855 where: short stacking energy: -462.141 Base-Backbone interact. energy: -3.934 local terms energy: -570.514513 where: bonds (distance) C4'-P energy: -125.672 bonds (distance) P-C4' energy: -107.454 flat angles C4'-P-C4' energy: -139.031 flat angles P-C4'-P energy: -82.194 tors. eta vs tors. theta energy: -116.164 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1568.625062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.625062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.432667 (E_RNA) where: Base-Base interactions energy: -1025.976 where: short stacking energy: -436.510 Base-Backbone interact. energy: 2.070 local terms energy: -560.526544 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -127.342 flat angles C4'-P-C4' energy: -128.983 flat angles P-C4'-P energy: -83.384 tors. eta vs tors. theta energy: -117.708 Dist. restrs. and SS energy: 15.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1417.224247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.224247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.927686 (E_RNA) where: Base-Base interactions energy: -932.609 where: short stacking energy: -403.939 Base-Backbone interact. energy: -2.807 local terms energy: -489.511535 where: bonds (distance) C4'-P energy: -100.271 bonds (distance) P-C4' energy: -112.258 flat angles C4'-P-C4' energy: -125.379 flat angles P-C4'-P energy: -74.014 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1267.166076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.166076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.923757 (E_RNA) where: Base-Base interactions energy: -810.586 where: short stacking energy: -353.124 Base-Backbone interact. energy: 1.906 local terms energy: -480.243383 where: bonds (distance) C4'-P energy: -95.457 bonds (distance) P-C4' energy: -123.559 flat angles C4'-P-C4' energy: -116.450 flat angles P-C4'-P energy: -70.071 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 21.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2354.303495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.303495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.790775 (E_RNA) where: Base-Base interactions energy: -1611.489 where: short stacking energy: -675.550 Base-Backbone interact. energy: -4.583 local terms energy: -744.718162 where: bonds (distance) C4'-P energy: -127.777 bonds (distance) P-C4' energy: -134.330 flat angles C4'-P-C4' energy: -161.442 flat angles P-C4'-P energy: -114.257 tors. eta vs tors. theta energy: -206.912 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2243.614838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.614838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.079202 (E_RNA) where: Base-Base interactions energy: -1523.741 where: short stacking energy: -650.422 Base-Backbone interact. energy: -3.207 local terms energy: -718.131820 where: bonds (distance) C4'-P energy: -142.655 bonds (distance) P-C4' energy: -127.767 flat angles C4'-P-C4' energy: -142.368 flat angles P-C4'-P energy: -108.090 tors. eta vs tors. theta energy: -197.252 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2059.655275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.655275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.107550 (E_RNA) where: Base-Base interactions energy: -1406.546 where: short stacking energy: -587.922 Base-Backbone interact. energy: -2.512 local terms energy: -661.049365 where: bonds (distance) C4'-P energy: -130.275 bonds (distance) P-C4' energy: -132.144 flat angles C4'-P-C4' energy: -133.928 flat angles P-C4'-P energy: -92.825 tors. eta vs tors. theta energy: -171.877 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2021.562850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.324769 (E_RNA) where: Base-Base interactions energy: -1329.165 where: short stacking energy: -598.852 Base-Backbone interact. energy: -3.392 local terms energy: -694.767853 where: bonds (distance) C4'-P energy: -117.310 bonds (distance) P-C4' energy: -139.781 flat angles C4'-P-C4' energy: -154.388 flat angles P-C4'-P energy: -96.755 tors. eta vs tors. theta energy: -186.533 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1859.808487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.808487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.197254 (E_RNA) where: Base-Base interactions energy: -1243.569 where: short stacking energy: -498.896 Base-Backbone interact. energy: -4.199 local terms energy: -618.429533 where: bonds (distance) C4'-P energy: -122.711 bonds (distance) P-C4' energy: -128.978 flat angles C4'-P-C4' energy: -143.324 flat angles P-C4'-P energy: -84.899 tors. eta vs tors. theta energy: -138.518 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1679.260716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.260716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.694728 (E_RNA) where: Base-Base interactions energy: -1127.229 where: short stacking energy: -473.855 Base-Backbone interact. energy: -1.012 local terms energy: -555.453846 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -116.811 flat angles C4'-P-C4' energy: -121.471 flat angles P-C4'-P energy: -100.804 tors. eta vs tors. theta energy: -107.613 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1641.837919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.837919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.750223 (E_RNA) where: Base-Base interactions energy: -1067.438 where: short stacking energy: -430.330 Base-Backbone interact. energy: -2.001 local terms energy: -581.311356 where: bonds (distance) C4'-P energy: -129.443 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -122.557 flat angles P-C4'-P energy: -97.525 tors. eta vs tors. theta energy: -117.861 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1533.581734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.581734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.221894 (E_RNA) where: Base-Base interactions energy: -1011.402 where: short stacking energy: -428.711 Base-Backbone interact. energy: -2.546 local terms energy: -532.273814 where: bonds (distance) C4'-P energy: -106.895 bonds (distance) P-C4' energy: -115.687 flat angles C4'-P-C4' energy: -131.540 flat angles P-C4'-P energy: -63.619 tors. eta vs tors. theta energy: -114.533 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1378.247372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.247372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.547633 (E_RNA) where: Base-Base interactions energy: -904.911 where: short stacking energy: -418.472 Base-Backbone interact. energy: 1.659 local terms energy: -482.295106 where: bonds (distance) C4'-P energy: -110.892 bonds (distance) P-C4' energy: -116.139 flat angles C4'-P-C4' energy: -93.901 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1194.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.302500 (E_RNA) where: Base-Base interactions energy: -767.387 where: short stacking energy: -321.894 Base-Backbone interact. energy: -0.359 local terms energy: -444.556764 where: bonds (distance) C4'-P energy: -103.730 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -122.927 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 17.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2342.548513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.548513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.096881 (E_RNA) where: Base-Base interactions energy: -1594.801 where: short stacking energy: -674.168 Base-Backbone interact. energy: -3.145 local terms energy: -749.151270 where: bonds (distance) C4'-P energy: -128.724 bonds (distance) P-C4' energy: -153.302 flat angles C4'-P-C4' energy: -163.820 flat angles P-C4'-P energy: -94.984 tors. eta vs tors. theta energy: -208.320 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2222.561401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.561401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.795386 (E_RNA) where: Base-Base interactions energy: -1491.724 where: short stacking energy: -641.235 Base-Backbone interact. energy: -7.241 local terms energy: -724.830552 where: bonds (distance) C4'-P energy: -139.523 bonds (distance) P-C4' energy: -141.123 flat angles C4'-P-C4' energy: -153.703 flat angles P-C4'-P energy: -97.324 tors. eta vs tors. theta energy: -193.157 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2064.636421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.636421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.697385 (E_RNA) where: Base-Base interactions energy: -1377.417 where: short stacking energy: -589.533 Base-Backbone interact. energy: -4.137 local terms energy: -691.143806 where: bonds (distance) C4'-P energy: -135.860 bonds (distance) P-C4' energy: -136.015 flat angles C4'-P-C4' energy: -149.478 flat angles P-C4'-P energy: -96.179 tors. eta vs tors. theta energy: -173.612 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2014.693483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.693483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.197298 (E_RNA) where: Base-Base interactions energy: -1346.319 where: short stacking energy: -558.285 Base-Backbone interact. energy: -2.106 local terms energy: -669.772174 where: bonds (distance) C4'-P energy: -127.466 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -156.682 flat angles P-C4'-P energy: -94.429 tors. eta vs tors. theta energy: -167.320 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1867.119397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.119397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.327413 (E_RNA) where: Base-Base interactions energy: -1238.332 where: short stacking energy: -527.517 Base-Backbone interact. energy: -2.764 local terms energy: -630.231043 where: bonds (distance) C4'-P energy: -122.315 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -147.609 flat angles P-C4'-P energy: -91.529 tors. eta vs tors. theta energy: -144.902 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1666.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.078519 (E_RNA) where: Base-Base interactions energy: -1099.455 where: short stacking energy: -464.921 Base-Backbone interact. energy: -1.348 local terms energy: -574.276387 where: bonds (distance) C4'-P energy: -111.309 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -138.145 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: -125.622 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1585.203568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.203568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.896611 (E_RNA) where: Base-Base interactions energy: -1055.113 where: short stacking energy: -485.669 Base-Backbone interact. energy: -1.301 local terms energy: -530.481819 where: bonds (distance) C4'-P energy: -110.245 bonds (distance) P-C4' energy: -109.771 flat angles C4'-P-C4' energy: -118.348 flat angles P-C4'-P energy: -76.380 tors. eta vs tors. theta energy: -115.738 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1467.234719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.234719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.015491 (E_RNA) where: Base-Base interactions energy: -983.437 where: short stacking energy: -409.661 Base-Backbone interact. energy: 1.659 local terms energy: -491.237443 where: bonds (distance) C4'-P energy: -91.127 bonds (distance) P-C4' energy: -118.278 flat angles C4'-P-C4' energy: -119.741 flat angles P-C4'-P energy: -61.428 tors. eta vs tors. theta energy: -100.664 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1328.040411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.469620 (E_RNA) where: Base-Base interactions energy: -877.854 where: short stacking energy: -368.161 Base-Backbone interact. energy: -1.668 local terms energy: -472.948258 where: bonds (distance) C4'-P energy: -116.335 bonds (distance) P-C4' energy: -95.877 flat angles C4'-P-C4' energy: -102.608 flat angles P-C4'-P energy: -74.913 tors. eta vs tors. theta energy: -83.216 Dist. restrs. and SS energy: 24.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1219.546449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.546449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.179004 (E_RNA) where: Base-Base interactions energy: -775.296 where: short stacking energy: -331.926 Base-Backbone interact. energy: 3.204 local terms energy: -463.086293 where: bonds (distance) C4'-P energy: -120.615 bonds (distance) P-C4' energy: -120.117 flat angles C4'-P-C4' energy: -113.035 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 15.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2360.471355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.471355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.948881 (E_RNA) where: Base-Base interactions energy: -1605.927 where: short stacking energy: -683.936 Base-Backbone interact. energy: -2.236 local terms energy: -756.785882 where: bonds (distance) C4'-P energy: -128.861 bonds (distance) P-C4' energy: -133.420 flat angles C4'-P-C4' energy: -161.094 flat angles P-C4'-P energy: -116.607 tors. eta vs tors. theta energy: -216.804 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2270.799603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.799603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.739509 (E_RNA) where: Base-Base interactions energy: -1585.534 where: short stacking energy: -673.781 Base-Backbone interact. energy: -2.552 local terms energy: -684.653659 where: bonds (distance) C4'-P energy: -112.081 bonds (distance) P-C4' energy: -132.928 flat angles C4'-P-C4' energy: -132.367 flat angles P-C4'-P energy: -101.712 tors. eta vs tors. theta energy: -205.566 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2087.744850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.006762 (E_RNA) where: Base-Base interactions energy: -1401.528 where: short stacking energy: -602.822 Base-Backbone interact. energy: -3.331 local terms energy: -691.147485 where: bonds (distance) C4'-P energy: -134.128 bonds (distance) P-C4' energy: -147.717 flat angles C4'-P-C4' energy: -148.724 flat angles P-C4'-P energy: -90.757 tors. eta vs tors. theta energy: -169.822 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2033.766212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.766212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.106998 (E_RNA) where: Base-Base interactions energy: -1374.528 where: short stacking energy: -585.391 Base-Backbone interact. energy: -1.994 local terms energy: -661.584214 where: bonds (distance) C4'-P energy: -137.855 bonds (distance) P-C4' energy: -117.346 flat angles C4'-P-C4' energy: -129.612 flat angles P-C4'-P energy: -98.103 tors. eta vs tors. theta energy: -178.668 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1866.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.530296 (E_RNA) where: Base-Base interactions energy: -1273.326 where: short stacking energy: -520.773 Base-Backbone interact. energy: 0.918 local terms energy: -600.122647 where: bonds (distance) C4'-P energy: -121.613 bonds (distance) P-C4' energy: -123.914 flat angles C4'-P-C4' energy: -134.353 flat angles P-C4'-P energy: -78.653 tors. eta vs tors. theta energy: -141.590 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1673.214178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.214178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.063200 (E_RNA) where: Base-Base interactions energy: -1104.197 where: short stacking energy: -477.244 Base-Backbone interact. energy: 0.734 local terms energy: -577.600243 where: bonds (distance) C4'-P energy: -111.578 bonds (distance) P-C4' energy: -126.032 flat angles C4'-P-C4' energy: -137.395 flat angles P-C4'-P energy: -79.788 tors. eta vs tors. theta energy: -122.807 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1593.774800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.774800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.232003 (E_RNA) where: Base-Base interactions energy: -1035.979 where: short stacking energy: -466.474 Base-Backbone interact. energy: 2.325 local terms energy: -563.577730 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -124.001 flat angles C4'-P-C4' energy: -120.858 flat angles P-C4'-P energy: -78.846 tors. eta vs tors. theta energy: -112.860 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1492.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.680772 (E_RNA) where: Base-Base interactions energy: -953.377 where: short stacking energy: -410.080 Base-Backbone interact. energy: 1.010 local terms energy: -545.314600 where: bonds (distance) C4'-P energy: -114.963 bonds (distance) P-C4' energy: -120.539 flat angles C4'-P-C4' energy: -123.725 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -115.608 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1395.726632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.047090 (E_RNA) where: Base-Base interactions energy: -932.483 where: short stacking energy: -391.949 Base-Backbone interact. energy: 6.797 local terms energy: -488.360379 where: bonds (distance) C4'-P energy: -101.643 bonds (distance) P-C4' energy: -103.432 flat angles C4'-P-C4' energy: -113.151 flat angles P-C4'-P energy: -69.355 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: 18.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1269.557503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.557503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.767574 (E_RNA) where: Base-Base interactions energy: -858.929 where: short stacking energy: -341.527 Base-Backbone interact. energy: -0.977 local terms energy: -424.861656 where: bonds (distance) C4'-P energy: -86.468 bonds (distance) P-C4' energy: -107.219 flat angles C4'-P-C4' energy: -111.763 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 15.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2364.518229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.518229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.111663 (E_RNA) where: Base-Base interactions energy: -1581.971 where: short stacking energy: -666.650 Base-Backbone interact. energy: -3.476 local terms energy: -785.664415 where: bonds (distance) C4'-P energy: -149.209 bonds (distance) P-C4' energy: -153.853 flat angles C4'-P-C4' energy: -149.977 flat angles P-C4'-P energy: -120.419 tors. eta vs tors. theta energy: -212.206 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2263.613493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.613493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.492613 (E_RNA) where: Base-Base interactions energy: -1531.215 where: short stacking energy: -650.733 Base-Backbone interact. energy: -4.360 local terms energy: -728.918117 where: bonds (distance) C4'-P energy: -137.688 bonds (distance) P-C4' energy: -130.786 flat angles C4'-P-C4' energy: -160.269 flat angles P-C4'-P energy: -107.817 tors. eta vs tors. theta energy: -192.358 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2068.400104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.400104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.589660 (E_RNA) where: Base-Base interactions energy: -1383.488 where: short stacking energy: -590.614 Base-Backbone interact. energy: -1.443 local terms energy: -691.658399 where: bonds (distance) C4'-P energy: -138.047 bonds (distance) P-C4' energy: -147.482 flat angles C4'-P-C4' energy: -139.702 flat angles P-C4'-P energy: -94.134 tors. eta vs tors. theta energy: -172.293 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2046.973926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.973926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.715633 (E_RNA) where: Base-Base interactions energy: -1375.347 where: short stacking energy: -598.248 Base-Backbone interact. energy: -2.608 local terms energy: -672.760766 where: bonds (distance) C4'-P energy: -130.770 bonds (distance) P-C4' energy: -129.043 flat angles C4'-P-C4' energy: -143.177 flat angles P-C4'-P energy: -96.805 tors. eta vs tors. theta energy: -172.965 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1861.271057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.271057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.277448 (E_RNA) where: Base-Base interactions energy: -1265.670 where: short stacking energy: -547.117 Base-Backbone interact. energy: 4.715 local terms energy: -606.321988 where: bonds (distance) C4'-P energy: -118.640 bonds (distance) P-C4' energy: -118.866 flat angles C4'-P-C4' energy: -146.780 flat angles P-C4'-P energy: -86.207 tors. eta vs tors. theta energy: -135.828 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1601.354345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.354345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.531687 (E_RNA) where: Base-Base interactions energy: -1037.032 where: short stacking energy: -449.997 Base-Backbone interact. energy: -4.165 local terms energy: -565.334799 where: bonds (distance) C4'-P energy: -110.833 bonds (distance) P-C4' energy: -130.404 flat angles C4'-P-C4' energy: -124.799 flat angles P-C4'-P energy: -87.361 tors. eta vs tors. theta energy: -111.938 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1591.969790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.175616 (E_RNA) where: Base-Base interactions energy: -1062.251 where: short stacking energy: -459.562 Base-Backbone interact. energy: -3.646 local terms energy: -535.278129 where: bonds (distance) C4'-P energy: -110.682 bonds (distance) P-C4' energy: -111.078 flat angles C4'-P-C4' energy: -128.158 flat angles P-C4'-P energy: -76.029 tors. eta vs tors. theta energy: -109.333 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1474.746964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.746964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.129491 (E_RNA) where: Base-Base interactions energy: -939.813 where: short stacking energy: -386.389 Base-Backbone interact. energy: -3.252 local terms energy: -538.065226 where: bonds (distance) C4'-P energy: -111.382 bonds (distance) P-C4' energy: -116.990 flat angles C4'-P-C4' energy: -129.684 flat angles P-C4'-P energy: -79.059 tors. eta vs tors. theta energy: -100.950 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1352.307902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.307902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.821433 (E_RNA) where: Base-Base interactions energy: -879.918 where: short stacking energy: -376.794 Base-Backbone interact. energy: 4.309 local terms energy: -495.212690 where: bonds (distance) C4'-P energy: -107.310 bonds (distance) P-C4' energy: -132.604 flat angles C4'-P-C4' energy: -111.277 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: 18.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1257.920899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.920899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.495956 (E_RNA) where: Base-Base interactions energy: -798.599 where: short stacking energy: -340.832 Base-Backbone interact. energy: -0.880 local terms energy: -469.017090 where: bonds (distance) C4'-P energy: -108.034 bonds (distance) P-C4' energy: -117.532 flat angles C4'-P-C4' energy: -103.898 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -80.311 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2364.439520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.281847 (E_RNA) where: Base-Base interactions energy: -1610.650 where: short stacking energy: -673.694 Base-Backbone interact. energy: -2.542 local terms energy: -757.089890 where: bonds (distance) C4'-P energy: -145.118 bonds (distance) P-C4' energy: -137.233 flat angles C4'-P-C4' energy: -147.185 flat angles P-C4'-P energy: -113.425 tors. eta vs tors. theta energy: -214.130 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2265.353177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.353177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.165039 (E_RNA) where: Base-Base interactions energy: -1535.124 where: short stacking energy: -652.755 Base-Backbone interact. energy: -5.503 local terms energy: -725.538917 where: bonds (distance) C4'-P energy: -133.455 bonds (distance) P-C4' energy: -143.216 flat angles C4'-P-C4' energy: -151.277 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -197.690 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2106.879237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.879237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.591919 (E_RNA) where: Base-Base interactions energy: -1450.197 where: short stacking energy: -609.295 Base-Backbone interact. energy: -1.333 local terms energy: -663.061631 where: bonds (distance) C4'-P energy: -119.992 bonds (distance) P-C4' energy: -108.489 flat angles C4'-P-C4' energy: -145.592 flat angles P-C4'-P energy: -101.599 tors. eta vs tors. theta energy: -187.390 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2010.076540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.076540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.477147 (E_RNA) where: Base-Base interactions energy: -1376.039 where: short stacking energy: -579.850 Base-Backbone interact. energy: -2.685 local terms energy: -636.752541 where: bonds (distance) C4'-P energy: -100.622 bonds (distance) P-C4' energy: -131.082 flat angles C4'-P-C4' energy: -151.096 flat angles P-C4'-P energy: -85.771 tors. eta vs tors. theta energy: -168.181 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1860.387172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.387172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.136693 (E_RNA) where: Base-Base interactions energy: -1239.267 where: short stacking energy: -526.142 Base-Backbone interact. energy: -2.706 local terms energy: -621.163740 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -130.326 flat angles C4'-P-C4' energy: -126.765 flat angles P-C4'-P energy: -94.395 tors. eta vs tors. theta energy: -151.023 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1658.435578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.435578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.213689 (E_RNA) where: Base-Base interactions energy: -1091.399 where: short stacking energy: -492.257 Base-Backbone interact. energy: 1.664 local terms energy: -570.478383 where: bonds (distance) C4'-P energy: -116.893 bonds (distance) P-C4' energy: -130.472 flat angles C4'-P-C4' energy: -129.391 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -124.149 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1516.446208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.446208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.709860 (E_RNA) where: Base-Base interactions energy: -954.488 where: short stacking energy: -387.187 Base-Backbone interact. energy: 5.137 local terms energy: -578.358560 where: bonds (distance) C4'-P energy: -125.112 bonds (distance) P-C4' energy: -134.737 flat angles C4'-P-C4' energy: -126.623 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: 11.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1536.262559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.262559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.281074 (E_RNA) where: Base-Base interactions energy: -1002.086 where: short stacking energy: -447.919 Base-Backbone interact. energy: -4.582 local terms energy: -531.613127 where: bonds (distance) C4'-P energy: -113.439 bonds (distance) P-C4' energy: -126.436 flat angles C4'-P-C4' energy: -113.422 flat angles P-C4'-P energy: -67.025 tors. eta vs tors. theta energy: -111.292 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1356.515486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.515486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.613506 (E_RNA) where: Base-Base interactions energy: -874.234 where: short stacking energy: -363.004 Base-Backbone interact. energy: -5.950 local terms energy: -487.428546 where: bonds (distance) C4'-P energy: -110.180 bonds (distance) P-C4' energy: -98.464 flat angles C4'-P-C4' energy: -110.421 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1189.744360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.744360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.185884 (E_RNA) where: Base-Base interactions energy: -773.916 where: short stacking energy: -340.823 Base-Backbone interact. energy: -0.373 local terms energy: -434.897214 where: bonds (distance) C4'-P energy: -92.938 bonds (distance) P-C4' energy: -108.137 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -75.320 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 19.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2354.140629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.140629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.142328 (E_RNA) where: Base-Base interactions energy: -1599.372 where: short stacking energy: -685.232 Base-Backbone interact. energy: -4.703 local terms energy: -757.068042 where: bonds (distance) C4'-P energy: -132.941 bonds (distance) P-C4' energy: -139.961 flat angles C4'-P-C4' energy: -169.809 flat angles P-C4'-P energy: -107.660 tors. eta vs tors. theta energy: -206.698 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2228.951179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.951179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.549662 (E_RNA) where: Base-Base interactions energy: -1494.314 where: short stacking energy: -641.428 Base-Backbone interact. energy: -5.356 local terms energy: -730.880114 where: bonds (distance) C4'-P energy: -127.857 bonds (distance) P-C4' energy: -142.057 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -107.208 tors. eta vs tors. theta energy: -192.402 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2069.357857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.357857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.893599 (E_RNA) where: Base-Base interactions energy: -1395.754 where: short stacking energy: -616.015 Base-Backbone interact. energy: -0.910 local terms energy: -681.229782 where: bonds (distance) C4'-P energy: -134.176 bonds (distance) P-C4' energy: -139.102 flat angles C4'-P-C4' energy: -146.510 flat angles P-C4'-P energy: -94.213 tors. eta vs tors. theta energy: -167.229 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2067.069847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.069847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.435492 (E_RNA) where: Base-Base interactions energy: -1397.795 where: short stacking energy: -591.375 Base-Backbone interact. energy: -2.288 local terms energy: -672.352476 where: bonds (distance) C4'-P energy: -117.444 bonds (distance) P-C4' energy: -134.277 flat angles C4'-P-C4' energy: -152.777 flat angles P-C4'-P energy: -96.452 tors. eta vs tors. theta energy: -171.402 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1839.669114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.669114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.895803 (E_RNA) where: Base-Base interactions energy: -1207.714 where: short stacking energy: -543.823 Base-Backbone interact. energy: 1.101 local terms energy: -642.282623 where: bonds (distance) C4'-P energy: -117.769 bonds (distance) P-C4' energy: -139.349 flat angles C4'-P-C4' energy: -142.455 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -153.168 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1661.487269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.487269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.626219 (E_RNA) where: Base-Base interactions energy: -1066.194 where: short stacking energy: -481.345 Base-Backbone interact. energy: -2.304 local terms energy: -595.127729 where: bonds (distance) C4'-P energy: -128.383 bonds (distance) P-C4' energy: -126.873 flat angles C4'-P-C4' energy: -137.461 flat angles P-C4'-P energy: -95.756 tors. eta vs tors. theta energy: -106.654 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1592.356102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.356102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.069848 (E_RNA) where: Base-Base interactions energy: -1003.465 where: short stacking energy: -450.125 Base-Backbone interact. energy: -1.762 local terms energy: -596.843122 where: bonds (distance) C4'-P energy: -109.160 bonds (distance) P-C4' energy: -126.461 flat angles C4'-P-C4' energy: -134.339 flat angles P-C4'-P energy: -93.227 tors. eta vs tors. theta energy: -133.657 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1499.394605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.394605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.396665 (E_RNA) where: Base-Base interactions energy: -1015.247 where: short stacking energy: -411.631 Base-Backbone interact. energy: 1.366 local terms energy: -487.515149 where: bonds (distance) C4'-P energy: -104.321 bonds (distance) P-C4' energy: -119.190 flat angles C4'-P-C4' energy: -121.681 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1301.540492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.540492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.348443 (E_RNA) where: Base-Base interactions energy: -828.606 where: short stacking energy: -357.304 Base-Backbone interact. energy: -4.209 local terms energy: -483.532886 where: bonds (distance) C4'-P energy: -102.930 bonds (distance) P-C4' energy: -105.473 flat angles C4'-P-C4' energy: -124.359 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -78.838 Dist. restrs. and SS energy: 14.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1166.538475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.538475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.584233 (E_RNA) where: Base-Base interactions energy: -733.443 where: short stacking energy: -315.203 Base-Backbone interact. energy: 1.106 local terms energy: -449.247427 where: bonds (distance) C4'-P energy: -111.842 bonds (distance) P-C4' energy: -102.298 flat angles C4'-P-C4' energy: -114.879 flat angles P-C4'-P energy: -66.338 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 15.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2373.099112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.099112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.006341 (E_RNA) where: Base-Base interactions energy: -1637.538 where: short stacking energy: -675.800 Base-Backbone interact. energy: -6.688 local terms energy: -735.779565 where: bonds (distance) C4'-P energy: -135.253 bonds (distance) P-C4' energy: -129.885 flat angles C4'-P-C4' energy: -167.263 flat angles P-C4'-P energy: -99.428 tors. eta vs tors. theta energy: -203.951 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2220.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.254429 (E_RNA) where: Base-Base interactions energy: -1497.117 where: short stacking energy: -634.868 Base-Backbone interact. energy: -2.565 local terms energy: -723.572253 where: bonds (distance) C4'-P energy: -132.542 bonds (distance) P-C4' energy: -145.313 flat angles C4'-P-C4' energy: -142.841 flat angles P-C4'-P energy: -101.284 tors. eta vs tors. theta energy: -201.593 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2047.741865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.741865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.735635 (E_RNA) where: Base-Base interactions energy: -1363.895 where: short stacking energy: -593.318 Base-Backbone interact. energy: 0.437 local terms energy: -693.278457 where: bonds (distance) C4'-P energy: -126.865 bonds (distance) P-C4' energy: -138.427 flat angles C4'-P-C4' energy: -151.880 flat angles P-C4'-P energy: -96.085 tors. eta vs tors. theta energy: -180.021 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2087.690642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.690642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.646522 (E_RNA) where: Base-Base interactions energy: -1376.106 where: short stacking energy: -581.250 Base-Backbone interact. energy: -1.797 local terms energy: -713.743689 where: bonds (distance) C4'-P energy: -140.581 bonds (distance) P-C4' energy: -139.822 flat angles C4'-P-C4' energy: -153.313 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -180.486 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1876.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.126366 (E_RNA) where: Base-Base interactions energy: -1256.161 where: short stacking energy: -487.017 Base-Backbone interact. energy: -5.840 local terms energy: -620.124855 where: bonds (distance) C4'-P energy: -129.913 bonds (distance) P-C4' energy: -118.706 flat angles C4'-P-C4' energy: -136.636 flat angles P-C4'-P energy: -95.281 tors. eta vs tors. theta energy: -139.589 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1676.566988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.566988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.691414 (E_RNA) where: Base-Base interactions energy: -1098.464 where: short stacking energy: -478.840 Base-Backbone interact. energy: 2.168 local terms energy: -582.395418 where: bonds (distance) C4'-P energy: -128.351 bonds (distance) P-C4' energy: -113.699 flat angles C4'-P-C4' energy: -136.330 flat angles P-C4'-P energy: -80.085 tors. eta vs tors. theta energy: -123.930 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1606.855855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.875911 (E_RNA) where: Base-Base interactions energy: -1065.753 where: short stacking energy: -436.574 Base-Backbone interact. energy: 3.081 local terms energy: -554.204240 where: bonds (distance) C4'-P energy: -123.334 bonds (distance) P-C4' energy: -121.207 flat angles C4'-P-C4' energy: -116.637 flat angles P-C4'-P energy: -74.892 tors. eta vs tors. theta energy: -118.133 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1445.687907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.687907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.383743 (E_RNA) where: Base-Base interactions energy: -935.701 where: short stacking energy: -413.943 Base-Backbone interact. energy: 3.463 local terms energy: -516.146608 where: bonds (distance) C4'-P energy: -92.738 bonds (distance) P-C4' energy: -122.609 flat angles C4'-P-C4' energy: -120.360 flat angles P-C4'-P energy: -75.037 tors. eta vs tors. theta energy: -105.403 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1251.927124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.927124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.823722 (E_RNA) where: Base-Base interactions energy: -808.341 where: short stacking energy: -337.773 Base-Backbone interact. energy: 5.394 local terms energy: -467.877014 where: bonds (distance) C4'-P energy: -113.722 bonds (distance) P-C4' energy: -110.964 flat angles C4'-P-C4' energy: -113.353 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1239.986137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.986137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.144342 (E_RNA) where: Base-Base interactions energy: -790.761 where: short stacking energy: -333.797 Base-Backbone interact. energy: 2.684 local terms energy: -469.067555 where: bonds (distance) C4'-P energy: -122.664 bonds (distance) P-C4' energy: -118.706 flat angles C4'-P-C4' energy: -99.552 flat angles P-C4'-P energy: -73.274 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: 17.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2358.723807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.723807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.342133 (E_RNA) where: Base-Base interactions energy: -1599.714 where: short stacking energy: -710.358 Base-Backbone interact. energy: -2.987 local terms energy: -761.640873 where: bonds (distance) C4'-P energy: -126.060 bonds (distance) P-C4' energy: -144.868 flat angles C4'-P-C4' energy: -167.303 flat angles P-C4'-P energy: -108.618 tors. eta vs tors. theta energy: -214.792 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2228.893388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.893388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.853317 (E_RNA) where: Base-Base interactions energy: -1502.487 where: short stacking energy: -648.786 Base-Backbone interact. energy: -5.180 local terms energy: -722.186643 where: bonds (distance) C4'-P energy: -117.643 bonds (distance) P-C4' energy: -142.082 flat angles C4'-P-C4' energy: -150.287 flat angles P-C4'-P energy: -111.044 tors. eta vs tors. theta energy: -201.131 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2078.238565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.238565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.827170 (E_RNA) where: Base-Base interactions energy: -1399.815 where: short stacking energy: -596.856 Base-Backbone interact. energy: -0.139 local terms energy: -686.872940 where: bonds (distance) C4'-P energy: -144.894 bonds (distance) P-C4' energy: -146.170 flat angles C4'-P-C4' energy: -141.446 flat angles P-C4'-P energy: -92.742 tors. eta vs tors. theta energy: -161.621 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2051.783884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.783884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.748091 (E_RNA) where: Base-Base interactions energy: -1387.884 where: short stacking energy: -578.718 Base-Backbone interact. energy: 1.222 local terms energy: -674.086508 where: bonds (distance) C4'-P energy: -131.752 bonds (distance) P-C4' energy: -120.142 flat angles C4'-P-C4' energy: -145.243 flat angles P-C4'-P energy: -96.885 tors. eta vs tors. theta energy: -180.064 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1898.431037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.431037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.557139 (E_RNA) where: Base-Base interactions energy: -1266.228 where: short stacking energy: -522.856 Base-Backbone interact. energy: -3.384 local terms energy: -634.945284 where: bonds (distance) C4'-P energy: -129.856 bonds (distance) P-C4' energy: -124.547 flat angles C4'-P-C4' energy: -146.450 flat angles P-C4'-P energy: -86.498 tors. eta vs tors. theta energy: -147.594 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1631.432516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.432516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.404967 (E_RNA) where: Base-Base interactions energy: -1022.776 where: short stacking energy: -443.395 Base-Backbone interact. energy: -4.088 local terms energy: -607.541300 where: bonds (distance) C4'-P energy: -103.776 bonds (distance) P-C4' energy: -135.270 flat angles C4'-P-C4' energy: -152.185 flat angles P-C4'-P energy: -85.276 tors. eta vs tors. theta energy: -131.034 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1607.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.549491 (E_RNA) where: Base-Base interactions energy: -1031.650 where: short stacking energy: -445.951 Base-Backbone interact. energy: -1.750 local terms energy: -583.149307 where: bonds (distance) C4'-P energy: -117.603 bonds (distance) P-C4' energy: -141.768 flat angles C4'-P-C4' energy: -126.754 flat angles P-C4'-P energy: -79.710 tors. eta vs tors. theta energy: -117.314 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1479.287974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.287974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.143102 (E_RNA) where: Base-Base interactions energy: -972.154 where: short stacking energy: -434.890 Base-Backbone interact. energy: -4.456 local terms energy: -508.532820 where: bonds (distance) C4'-P energy: -95.033 bonds (distance) P-C4' energy: -107.362 flat angles C4'-P-C4' energy: -128.952 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -119.131 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1300.976566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.976566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.423986 (E_RNA) where: Base-Base interactions energy: -857.488 where: short stacking energy: -381.586 Base-Backbone interact. energy: 0.473 local terms energy: -458.408417 where: bonds (distance) C4'-P energy: -102.820 bonds (distance) P-C4' energy: -103.705 flat angles C4'-P-C4' energy: -116.552 flat angles P-C4'-P energy: -71.627 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1227.438018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.438018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.144333 (E_RNA) where: Base-Base interactions energy: -793.719 where: short stacking energy: -343.793 Base-Backbone interact. energy: -5.175 local terms energy: -440.250236 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -100.414 flat angles C4'-P-C4' energy: -107.301 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 11.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2411.669693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.687291 (E_RNA) where: Base-Base interactions energy: -1627.460 where: short stacking energy: -701.954 Base-Backbone interact. energy: -4.122 local terms energy: -787.105197 where: bonds (distance) C4'-P energy: -151.782 bonds (distance) P-C4' energy: -142.404 flat angles C4'-P-C4' energy: -163.366 flat angles P-C4'-P energy: -106.223 tors. eta vs tors. theta energy: -223.330 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2245.442205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.442205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.359617 (E_RNA) where: Base-Base interactions energy: -1517.575 where: short stacking energy: -650.902 Base-Backbone interact. energy: -4.795 local terms energy: -724.989928 where: bonds (distance) C4'-P energy: -127.598 bonds (distance) P-C4' energy: -138.507 flat angles C4'-P-C4' energy: -151.796 flat angles P-C4'-P energy: -102.925 tors. eta vs tors. theta energy: -204.165 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2082.703993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.703993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.695347 (E_RNA) where: Base-Base interactions energy: -1410.038 where: short stacking energy: -618.232 Base-Backbone interact. energy: -3.841 local terms energy: -676.816654 where: bonds (distance) C4'-P energy: -128.876 bonds (distance) P-C4' energy: -138.452 flat angles C4'-P-C4' energy: -141.907 flat angles P-C4'-P energy: -87.749 tors. eta vs tors. theta energy: -179.834 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2030.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.930645 (E_RNA) where: Base-Base interactions energy: -1374.283 where: short stacking energy: -582.209 Base-Backbone interact. energy: -2.073 local terms energy: -660.574760 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -125.236 flat angles C4'-P-C4' energy: -155.282 flat angles P-C4'-P energy: -79.349 tors. eta vs tors. theta energy: -178.327 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1903.348200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.348200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.352842 (E_RNA) where: Base-Base interactions energy: -1301.956 where: short stacking energy: -525.433 Base-Backbone interact. energy: -2.171 local terms energy: -604.225618 where: bonds (distance) C4'-P energy: -115.893 bonds (distance) P-C4' energy: -118.702 flat angles C4'-P-C4' energy: -137.410 flat angles P-C4'-P energy: -86.404 tors. eta vs tors. theta energy: -145.817 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1660.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.090877 (E_RNA) where: Base-Base interactions energy: -1109.260 where: short stacking energy: -469.076 Base-Backbone interact. energy: 1.579 local terms energy: -556.409790 where: bonds (distance) C4'-P energy: -102.322 bonds (distance) P-C4' energy: -120.568 flat angles C4'-P-C4' energy: -131.392 flat angles P-C4'-P energy: -81.558 tors. eta vs tors. theta energy: -120.570 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1575.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.548064 (E_RNA) where: Base-Base interactions energy: -1084.779 where: short stacking energy: -456.412 Base-Backbone interact. energy: 6.581 local terms energy: -505.350123 where: bonds (distance) C4'-P energy: -116.853 bonds (distance) P-C4' energy: -108.857 flat angles C4'-P-C4' energy: -100.087 flat angles P-C4'-P energy: -77.518 tors. eta vs tors. theta energy: -102.034 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1448.816633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.816633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.951371 (E_RNA) where: Base-Base interactions energy: -929.776 where: short stacking energy: -434.090 Base-Backbone interact. energy: 5.724 local terms energy: -535.898421 where: bonds (distance) C4'-P energy: -121.609 bonds (distance) P-C4' energy: -121.963 flat angles C4'-P-C4' energy: -128.498 flat angles P-C4'-P energy: -73.960 tors. eta vs tors. theta energy: -89.869 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1357.367855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.367855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.851426 (E_RNA) where: Base-Base interactions energy: -844.201 where: short stacking energy: -383.004 Base-Backbone interact. energy: -3.681 local terms energy: -518.969048 where: bonds (distance) C4'-P energy: -122.030 bonds (distance) P-C4' energy: -123.255 flat angles C4'-P-C4' energy: -124.193 flat angles P-C4'-P energy: -56.172 tors. eta vs tors. theta energy: -93.319 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1252.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.734870 (E_RNA) where: Base-Base interactions energy: -826.038 where: short stacking energy: -347.881 Base-Backbone interact. energy: -2.013 local terms energy: -440.682955 where: bonds (distance) C4'-P energy: -107.186 bonds (distance) P-C4' energy: -105.662 flat angles C4'-P-C4' energy: -109.909 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2366.244979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.244979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.556863 (E_RNA) where: Base-Base interactions energy: -1598.104 where: short stacking energy: -687.226 Base-Backbone interact. energy: -5.565 local terms energy: -767.887777 where: bonds (distance) C4'-P energy: -144.277 bonds (distance) P-C4' energy: -130.039 flat angles C4'-P-C4' energy: -165.957 flat angles P-C4'-P energy: -108.893 tors. eta vs tors. theta energy: -218.722 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2237.649492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.649492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.659146 (E_RNA) where: Base-Base interactions energy: -1492.553 where: short stacking energy: -630.329 Base-Backbone interact. energy: -4.613 local terms energy: -741.493357 where: bonds (distance) C4'-P energy: -140.888 bonds (distance) P-C4' energy: -141.565 flat angles C4'-P-C4' energy: -157.604 flat angles P-C4'-P energy: -102.808 tors. eta vs tors. theta energy: -198.627 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2055.218298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.218298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.442201 (E_RNA) where: Base-Base interactions energy: -1395.521 where: short stacking energy: -590.278 Base-Backbone interact. energy: -0.741 local terms energy: -667.180142 where: bonds (distance) C4'-P energy: -115.368 bonds (distance) P-C4' energy: -121.288 flat angles C4'-P-C4' energy: -155.478 flat angles P-C4'-P energy: -97.417 tors. eta vs tors. theta energy: -177.628 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2040.192339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.192339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.410612 (E_RNA) where: Base-Base interactions energy: -1390.511 where: short stacking energy: -592.138 Base-Backbone interact. energy: -0.761 local terms energy: -652.138885 where: bonds (distance) C4'-P energy: -118.151 bonds (distance) P-C4' energy: -120.936 flat angles C4'-P-C4' energy: -126.666 flat angles P-C4'-P energy: -100.915 tors. eta vs tors. theta energy: -185.470 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1871.978161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.978161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.029910 (E_RNA) where: Base-Base interactions energy: -1232.726 where: short stacking energy: -520.228 Base-Backbone interact. energy: 1.362 local terms energy: -645.666326 where: bonds (distance) C4'-P energy: -130.686 bonds (distance) P-C4' energy: -124.247 flat angles C4'-P-C4' energy: -134.906 flat angles P-C4'-P energy: -104.132 tors. eta vs tors. theta energy: -151.695 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1766.645109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.645109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.747538 (E_RNA) where: Base-Base interactions energy: -1156.197 where: short stacking energy: -518.058 Base-Backbone interact. energy: 0.310 local terms energy: -614.860675 where: bonds (distance) C4'-P energy: -124.804 bonds (distance) P-C4' energy: -125.525 flat angles C4'-P-C4' energy: -144.095 flat angles P-C4'-P energy: -92.509 tors. eta vs tors. theta energy: -127.928 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1562.765975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.765975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.074091 (E_RNA) where: Base-Base interactions energy: -983.676 where: short stacking energy: -415.769 Base-Backbone interact. energy: 0.194 local terms energy: -582.592553 where: bonds (distance) C4'-P energy: -118.676 bonds (distance) P-C4' energy: -119.286 flat angles C4'-P-C4' energy: -130.148 flat angles P-C4'-P energy: -95.513 tors. eta vs tors. theta energy: -118.969 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1512.839600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.839600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.622531 (E_RNA) where: Base-Base interactions energy: -994.640 where: short stacking energy: -436.224 Base-Backbone interact. energy: -1.192 local terms energy: -519.790592 where: bonds (distance) C4'-P energy: -106.917 bonds (distance) P-C4' energy: -119.113 flat angles C4'-P-C4' energy: -117.456 flat angles P-C4'-P energy: -74.581 tors. eta vs tors. theta energy: -101.725 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1316.173765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.173765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.886251 (E_RNA) where: Base-Base interactions energy: -872.807 where: short stacking energy: -362.158 Base-Backbone interact. energy: -2.592 local terms energy: -451.487379 where: bonds (distance) C4'-P energy: -102.535 bonds (distance) P-C4' energy: -110.919 flat angles C4'-P-C4' energy: -93.991 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1182.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.886761 (E_RNA) where: Base-Base interactions energy: -756.612 where: short stacking energy: -293.439 Base-Backbone interact. energy: -3.033 local terms energy: -441.241701 where: bonds (distance) C4'-P energy: -106.271 bonds (distance) P-C4' energy: -121.014 flat angles C4'-P-C4' energy: -94.798 flat angles P-C4'-P energy: -80.634 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2346.048660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.048660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.242998 (E_RNA) where: Base-Base interactions energy: -1618.811 where: short stacking energy: -685.385 Base-Backbone interact. energy: -5.971 local terms energy: -730.460967 where: bonds (distance) C4'-P energy: -132.300 bonds (distance) P-C4' energy: -124.475 flat angles C4'-P-C4' energy: -155.813 flat angles P-C4'-P energy: -107.106 tors. eta vs tors. theta energy: -210.768 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2221.267081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.267081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.235849 (E_RNA) where: Base-Base interactions energy: -1507.886 where: short stacking energy: -637.725 Base-Backbone interact. energy: -2.457 local terms energy: -711.892440 where: bonds (distance) C4'-P energy: -126.301 bonds (distance) P-C4' energy: -124.267 flat angles C4'-P-C4' energy: -164.035 flat angles P-C4'-P energy: -96.958 tors. eta vs tors. theta energy: -200.332 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2075.183846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.183846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.496519 (E_RNA) where: Base-Base interactions energy: -1410.504 where: short stacking energy: -600.248 Base-Backbone interact. energy: 0.381 local terms energy: -673.373520 where: bonds (distance) C4'-P energy: -132.604 bonds (distance) P-C4' energy: -121.747 flat angles C4'-P-C4' energy: -152.434 flat angles P-C4'-P energy: -93.369 tors. eta vs tors. theta energy: -173.220 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2015.156550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.156550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.861358 (E_RNA) where: Base-Base interactions energy: -1359.296 where: short stacking energy: -570.198 Base-Backbone interact. energy: -3.935 local terms energy: -662.630478 where: bonds (distance) C4'-P energy: -122.365 bonds (distance) P-C4' energy: -142.094 flat angles C4'-P-C4' energy: -140.626 flat angles P-C4'-P energy: -88.598 tors. eta vs tors. theta energy: -168.947 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1893.936821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.936821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.265395 (E_RNA) where: Base-Base interactions energy: -1245.377 where: short stacking energy: -545.013 Base-Backbone interact. energy: -2.866 local terms energy: -655.022229 where: bonds (distance) C4'-P energy: -133.479 bonds (distance) P-C4' energy: -120.542 flat angles C4'-P-C4' energy: -155.781 flat angles P-C4'-P energy: -101.683 tors. eta vs tors. theta energy: -143.537 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1735.468532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.468532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.455557 (E_RNA) where: Base-Base interactions energy: -1145.763 where: short stacking energy: -480.781 Base-Backbone interact. energy: 0.216 local terms energy: -592.908793 where: bonds (distance) C4'-P energy: -108.436 bonds (distance) P-C4' energy: -130.632 flat angles C4'-P-C4' energy: -143.750 flat angles P-C4'-P energy: -79.168 tors. eta vs tors. theta energy: -130.923 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1663.983334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.983334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.644656 (E_RNA) where: Base-Base interactions energy: -1099.979 where: short stacking energy: -475.973 Base-Backbone interact. energy: -3.083 local terms energy: -565.582808 where: bonds (distance) C4'-P energy: -117.134 bonds (distance) P-C4' energy: -121.737 flat angles C4'-P-C4' energy: -127.441 flat angles P-C4'-P energy: -78.318 tors. eta vs tors. theta energy: -120.952 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1557.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.017715 (E_RNA) where: Base-Base interactions energy: -1003.144 where: short stacking energy: -471.381 Base-Backbone interact. energy: -0.951 local terms energy: -559.923227 where: bonds (distance) C4'-P energy: -111.969 bonds (distance) P-C4' energy: -110.732 flat angles C4'-P-C4' energy: -132.466 flat angles P-C4'-P energy: -78.327 tors. eta vs tors. theta energy: -126.429 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1334.434260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.434260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.796050 (E_RNA) where: Base-Base interactions energy: -874.248 where: short stacking energy: -360.835 Base-Backbone interact. energy: 3.296 local terms energy: -476.844066 where: bonds (distance) C4'-P energy: -103.292 bonds (distance) P-C4' energy: -117.906 flat angles C4'-P-C4' energy: -109.090 flat angles P-C4'-P energy: -67.547 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: 13.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1168.536143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.536143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.864120 (E_RNA) where: Base-Base interactions energy: -759.130 where: short stacking energy: -330.497 Base-Backbone interact. energy: -3.923 local terms energy: -419.810869 where: bonds (distance) C4'-P energy: -114.023 bonds (distance) P-C4' energy: -97.712 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -56.812 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 14.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2374.996596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.996596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.569717 (E_RNA) where: Base-Base interactions energy: -1604.824 where: short stacking energy: -673.197 Base-Backbone interact. energy: -2.730 local terms energy: -775.015626 where: bonds (distance) C4'-P energy: -148.562 bonds (distance) P-C4' energy: -134.849 flat angles C4'-P-C4' energy: -161.894 flat angles P-C4'-P energy: -112.471 tors. eta vs tors. theta energy: -217.241 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2243.572095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.572095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.020231 (E_RNA) where: Base-Base interactions energy: -1520.550 where: short stacking energy: -649.787 Base-Backbone interact. energy: -4.423 local terms energy: -720.046665 where: bonds (distance) C4'-P energy: -126.510 bonds (distance) P-C4' energy: -140.878 flat angles C4'-P-C4' energy: -151.833 flat angles P-C4'-P energy: -109.241 tors. eta vs tors. theta energy: -191.586 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2077.020350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.020350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.465102 (E_RNA) where: Base-Base interactions energy: -1411.726 where: short stacking energy: -604.664 Base-Backbone interact. energy: -2.594 local terms energy: -671.144933 where: bonds (distance) C4'-P energy: -126.461 bonds (distance) P-C4' energy: -137.426 flat angles C4'-P-C4' energy: -137.076 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -177.922 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2045.768963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.768963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.713153 (E_RNA) where: Base-Base interactions energy: -1349.450 where: short stacking energy: -575.127 Base-Backbone interact. energy: -3.595 local terms energy: -696.667960 where: bonds (distance) C4'-P energy: -144.213 bonds (distance) P-C4' energy: -124.627 flat angles C4'-P-C4' energy: -151.184 flat angles P-C4'-P energy: -94.423 tors. eta vs tors. theta energy: -182.220 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1885.447608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.447608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.596262 (E_RNA) where: Base-Base interactions energy: -1264.681 where: short stacking energy: -538.795 Base-Backbone interact. energy: 4.849 local terms energy: -630.764232 where: bonds (distance) C4'-P energy: -117.379 bonds (distance) P-C4' energy: -140.872 flat angles C4'-P-C4' energy: -137.915 flat angles P-C4'-P energy: -84.577 tors. eta vs tors. theta energy: -150.022 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1784.974083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.974083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.318229 (E_RNA) where: Base-Base interactions energy: -1170.667 where: short stacking energy: -507.008 Base-Backbone interact. energy: -3.095 local terms energy: -613.555956 where: bonds (distance) C4'-P energy: -120.664 bonds (distance) P-C4' energy: -123.578 flat angles C4'-P-C4' energy: -137.670 flat angles P-C4'-P energy: -88.844 tors. eta vs tors. theta energy: -142.800 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1668.386656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.386656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.090930 (E_RNA) where: Base-Base interactions energy: -1127.345 where: short stacking energy: -480.520 Base-Backbone interact. energy: 2.148 local terms energy: -547.894138 where: bonds (distance) C4'-P energy: -97.998 bonds (distance) P-C4' energy: -117.655 flat angles C4'-P-C4' energy: -127.442 flat angles P-C4'-P energy: -80.413 tors. eta vs tors. theta energy: -124.387 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1488.887715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.887715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.352203 (E_RNA) where: Base-Base interactions energy: -978.142 where: short stacking energy: -433.628 Base-Backbone interact. energy: 0.236 local terms energy: -515.445758 where: bonds (distance) C4'-P energy: -102.350 bonds (distance) P-C4' energy: -121.454 flat angles C4'-P-C4' energy: -121.220 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -104.416 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1308.238642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.238642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.308982 (E_RNA) where: Base-Base interactions energy: -831.055 where: short stacking energy: -343.524 Base-Backbone interact. energy: -0.432 local terms energy: -496.822283 where: bonds (distance) C4'-P energy: -114.175 bonds (distance) P-C4' energy: -119.649 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -67.298 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: 20.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1127.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.102769 (E_RNA) where: Base-Base interactions energy: -721.571 where: short stacking energy: -287.278 Base-Backbone interact. energy: -0.308 local terms energy: -430.224047 where: bonds (distance) C4'-P energy: -94.200 bonds (distance) P-C4' energy: -117.628 flat angles C4'-P-C4' energy: -105.060 flat angles P-C4'-P energy: -65.832 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 24.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2354.185843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.185843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.764764 (E_RNA) where: Base-Base interactions energy: -1592.608 where: short stacking energy: -687.275 Base-Backbone interact. energy: -4.445 local terms energy: -762.711883 where: bonds (distance) C4'-P energy: -144.415 bonds (distance) P-C4' energy: -139.839 flat angles C4'-P-C4' energy: -155.140 flat angles P-C4'-P energy: -100.911 tors. eta vs tors. theta energy: -222.406 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2266.520414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.520414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.572054 (E_RNA) where: Base-Base interactions energy: -1548.258 where: short stacking energy: -643.324 Base-Backbone interact. energy: 0.827 local terms energy: -721.140673 where: bonds (distance) C4'-P energy: -134.816 bonds (distance) P-C4' energy: -126.879 flat angles C4'-P-C4' energy: -158.284 flat angles P-C4'-P energy: -114.712 tors. eta vs tors. theta energy: -186.450 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2069.238814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.238814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.645220 (E_RNA) where: Base-Base interactions energy: -1405.718 where: short stacking energy: -597.471 Base-Backbone interact. energy: -0.264 local terms energy: -670.663093 where: bonds (distance) C4'-P energy: -118.254 bonds (distance) P-C4' energy: -128.448 flat angles C4'-P-C4' energy: -145.337 flat angles P-C4'-P energy: -102.156 tors. eta vs tors. theta energy: -176.467 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2073.393089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.393089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.678785 (E_RNA) where: Base-Base interactions energy: -1409.005 where: short stacking energy: -619.087 Base-Backbone interact. energy: 4.735 local terms energy: -677.409379 where: bonds (distance) C4'-P energy: -138.430 bonds (distance) P-C4' energy: -119.179 flat angles C4'-P-C4' energy: -142.480 flat angles P-C4'-P energy: -99.118 tors. eta vs tors. theta energy: -178.202 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1846.157215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.157215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.674910 (E_RNA) where: Base-Base interactions energy: -1230.345 where: short stacking energy: -517.510 Base-Backbone interact. energy: -2.521 local terms energy: -618.808924 where: bonds (distance) C4'-P energy: -119.826 bonds (distance) P-C4' energy: -127.525 flat angles C4'-P-C4' energy: -140.099 flat angles P-C4'-P energy: -75.667 tors. eta vs tors. theta energy: -155.693 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1737.466341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.466341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.490773 (E_RNA) where: Base-Base interactions energy: -1116.019 where: short stacking energy: -490.008 Base-Backbone interact. energy: -2.288 local terms energy: -622.183874 where: bonds (distance) C4'-P energy: -121.305 bonds (distance) P-C4' energy: -117.796 flat angles C4'-P-C4' energy: -135.637 flat angles P-C4'-P energy: -100.053 tors. eta vs tors. theta energy: -147.393 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1611.018815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.018815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.504201 (E_RNA) where: Base-Base interactions energy: -1044.385 where: short stacking energy: -423.013 Base-Backbone interact. energy: -0.953 local terms energy: -571.166722 where: bonds (distance) C4'-P energy: -131.303 bonds (distance) P-C4' energy: -124.116 flat angles C4'-P-C4' energy: -122.478 flat angles P-C4'-P energy: -93.467 tors. eta vs tors. theta energy: -99.802 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1491.208348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.208348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.740563 (E_RNA) where: Base-Base interactions energy: -965.970 where: short stacking energy: -415.152 Base-Backbone interact. energy: 3.039 local terms energy: -534.809278 where: bonds (distance) C4'-P energy: -103.738 bonds (distance) P-C4' energy: -116.293 flat angles C4'-P-C4' energy: -139.880 flat angles P-C4'-P energy: -88.160 tors. eta vs tors. theta energy: -86.739 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1363.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.000953 (E_RNA) where: Base-Base interactions energy: -892.681 where: short stacking energy: -392.480 Base-Backbone interact. energy: -1.140 local terms energy: -482.180496 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -112.451 flat angles C4'-P-C4' energy: -115.088 flat angles P-C4'-P energy: -75.309 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1166.812352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.812352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.645730 (E_RNA) where: Base-Base interactions energy: -744.536 where: short stacking energy: -319.543 Base-Backbone interact. energy: 10.348 local terms energy: -461.457796 where: bonds (distance) C4'-P energy: -107.523 bonds (distance) P-C4' energy: -120.309 flat angles C4'-P-C4' energy: -110.482 flat angles P-C4'-P energy: -59.675 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 28.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2360.170111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.447605 (E_RNA) where: Base-Base interactions energy: -1605.073 where: short stacking energy: -673.917 Base-Backbone interact. energy: -7.218 local terms energy: -753.157017 where: bonds (distance) C4'-P energy: -132.149 bonds (distance) P-C4' energy: -134.615 flat angles C4'-P-C4' energy: -159.183 flat angles P-C4'-P energy: -107.799 tors. eta vs tors. theta energy: -219.411 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2248.663367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.663367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.002206 (E_RNA) where: Base-Base interactions energy: -1520.084 where: short stacking energy: -646.731 Base-Backbone interact. energy: -6.475 local terms energy: -724.442898 where: bonds (distance) C4'-P energy: -138.192 bonds (distance) P-C4' energy: -135.628 flat angles C4'-P-C4' energy: -156.428 flat angles P-C4'-P energy: -103.075 tors. eta vs tors. theta energy: -191.120 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2054.871189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.871189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.319934 (E_RNA) where: Base-Base interactions energy: -1384.419 where: short stacking energy: -599.470 Base-Backbone interact. energy: -4.489 local terms energy: -675.412431 where: bonds (distance) C4'-P energy: -130.014 bonds (distance) P-C4' energy: -131.251 flat angles C4'-P-C4' energy: -145.902 flat angles P-C4'-P energy: -87.086 tors. eta vs tors. theta energy: -181.159 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2011.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.568086 (E_RNA) where: Base-Base interactions energy: -1344.047 where: short stacking energy: -590.153 Base-Backbone interact. energy: 1.935 local terms energy: -682.456217 where: bonds (distance) C4'-P energy: -118.302 bonds (distance) P-C4' energy: -137.341 flat angles C4'-P-C4' energy: -145.179 flat angles P-C4'-P energy: -100.272 tors. eta vs tors. theta energy: -181.362 Dist. restrs. and SS energy: 12.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1898.699961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.699961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.840022 (E_RNA) where: Base-Base interactions energy: -1260.398 where: short stacking energy: -542.555 Base-Backbone interact. energy: -4.040 local terms energy: -643.402082 where: bonds (distance) C4'-P energy: -123.275 bonds (distance) P-C4' energy: -129.323 flat angles C4'-P-C4' energy: -135.759 flat angles P-C4'-P energy: -88.772 tors. eta vs tors. theta energy: -166.274 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1774.495780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.495780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.211231 (E_RNA) where: Base-Base interactions energy: -1172.149 where: short stacking energy: -505.838 Base-Backbone interact. energy: 1.415 local terms energy: -605.477969 where: bonds (distance) C4'-P energy: -114.574 bonds (distance) P-C4' energy: -119.349 flat angles C4'-P-C4' energy: -145.428 flat angles P-C4'-P energy: -84.025 tors. eta vs tors. theta energy: -142.103 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1630.802158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.802158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.603692 (E_RNA) where: Base-Base interactions energy: -1072.328 where: short stacking energy: -467.028 Base-Backbone interact. energy: -1.196 local terms energy: -564.079760 where: bonds (distance) C4'-P energy: -110.907 bonds (distance) P-C4' energy: -123.541 flat angles C4'-P-C4' energy: -139.785 flat angles P-C4'-P energy: -77.677 tors. eta vs tors. theta energy: -112.171 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1490.217681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.217681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.996991 (E_RNA) where: Base-Base interactions energy: -957.059 where: short stacking energy: -421.874 Base-Backbone interact. energy: -2.057 local terms energy: -534.880915 where: bonds (distance) C4'-P energy: -116.951 bonds (distance) P-C4' energy: -119.186 flat angles C4'-P-C4' energy: -133.055 flat angles P-C4'-P energy: -69.961 tors. eta vs tors. theta energy: -95.728 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1359.756228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.756228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.230350 (E_RNA) where: Base-Base interactions energy: -885.990 where: short stacking energy: -385.390 Base-Backbone interact. energy: -0.635 local terms energy: -482.605402 where: bonds (distance) C4'-P energy: -92.062 bonds (distance) P-C4' energy: -115.082 flat angles C4'-P-C4' energy: -104.718 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -87.568 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1150.821549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.821549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.741118 (E_RNA) where: Base-Base interactions energy: -762.680 where: short stacking energy: -319.480 Base-Backbone interact. energy: -0.225 local terms energy: -418.836454 where: bonds (distance) C4'-P energy: -103.813 bonds (distance) P-C4' energy: -96.055 flat angles C4'-P-C4' energy: -102.978 flat angles P-C4'-P energy: -61.884 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 30.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2362.483646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.483646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.690286 (E_RNA) where: Base-Base interactions energy: -1588.167 where: short stacking energy: -682.278 Base-Backbone interact. energy: -5.374 local terms energy: -773.149246 where: bonds (distance) C4'-P energy: -136.156 bonds (distance) P-C4' energy: -151.997 flat angles C4'-P-C4' energy: -152.772 flat angles P-C4'-P energy: -108.805 tors. eta vs tors. theta energy: -223.419 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2243.409870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.409870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.885379 (E_RNA) where: Base-Base interactions energy: -1538.320 where: short stacking energy: -636.696 Base-Backbone interact. energy: -3.101 local terms energy: -702.464306 where: bonds (distance) C4'-P energy: -133.415 bonds (distance) P-C4' energy: -124.796 flat angles C4'-P-C4' energy: -155.609 flat angles P-C4'-P energy: -105.602 tors. eta vs tors. theta energy: -183.043 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2085.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.499335 (E_RNA) where: Base-Base interactions energy: -1412.949 where: short stacking energy: -621.409 Base-Backbone interact. energy: -2.989 local terms energy: -679.561535 where: bonds (distance) C4'-P energy: -116.781 bonds (distance) P-C4' energy: -132.646 flat angles C4'-P-C4' energy: -147.516 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -182.871 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2033.778175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.778175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.273067 (E_RNA) where: Base-Base interactions energy: -1367.212 where: short stacking energy: -586.607 Base-Backbone interact. energy: -0.270 local terms energy: -669.791673 where: bonds (distance) C4'-P energy: -126.059 bonds (distance) P-C4' energy: -116.269 flat angles C4'-P-C4' energy: -147.218 flat angles P-C4'-P energy: -93.811 tors. eta vs tors. theta energy: -186.434 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1871.902725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.902725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.174310 (E_RNA) where: Base-Base interactions energy: -1268.857 where: short stacking energy: -564.926 Base-Backbone interact. energy: -2.455 local terms energy: -604.862107 where: bonds (distance) C4'-P energy: -113.510 bonds (distance) P-C4' energy: -114.661 flat angles C4'-P-C4' energy: -145.750 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -158.634 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1792.236248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.360755 (E_RNA) where: Base-Base interactions energy: -1195.434 where: short stacking energy: -509.716 Base-Backbone interact. energy: -0.175 local terms energy: -598.752076 where: bonds (distance) C4'-P energy: -132.472 bonds (distance) P-C4' energy: -138.517 flat angles C4'-P-C4' energy: -138.986 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -128.633 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1535.711589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.711589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.779509 (E_RNA) where: Base-Base interactions energy: -1031.304 where: short stacking energy: -441.208 Base-Backbone interact. energy: -1.920 local terms energy: -507.555842 where: bonds (distance) C4'-P energy: -113.044 bonds (distance) P-C4' energy: -110.067 flat angles C4'-P-C4' energy: -124.609 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -103.112 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1607.545597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.545597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.342358 (E_RNA) where: Base-Base interactions energy: -1054.799 where: short stacking energy: -450.067 Base-Backbone interact. energy: 0.777 local terms energy: -558.320573 where: bonds (distance) C4'-P energy: -103.020 bonds (distance) P-C4' energy: -111.392 flat angles C4'-P-C4' energy: -135.124 flat angles P-C4'-P energy: -84.151 tors. eta vs tors. theta energy: -124.634 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1363.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.724925 (E_RNA) where: Base-Base interactions energy: -857.410 where: short stacking energy: -388.327 Base-Backbone interact. energy: -1.032 local terms energy: -518.282718 where: bonds (distance) C4'-P energy: -119.121 bonds (distance) P-C4' energy: -119.813 flat angles C4'-P-C4' energy: -120.930 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -94.168 Dist. restrs. and SS energy: 13.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1171.985258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.985258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.203778 (E_RNA) where: Base-Base interactions energy: -748.575 where: short stacking energy: -297.576 Base-Backbone interact. energy: -0.269 local terms energy: -442.359154 where: bonds (distance) C4'-P energy: -97.631 bonds (distance) P-C4' energy: -111.484 flat angles C4'-P-C4' energy: -112.170 flat angles P-C4'-P energy: -64.862 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 19.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2366.716454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.716454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.329469 (E_RNA) where: Base-Base interactions energy: -1607.378 where: short stacking energy: -669.413 Base-Backbone interact. energy: -4.884 local terms energy: -757.067429 where: bonds (distance) C4'-P energy: -132.186 bonds (distance) P-C4' energy: -127.487 flat angles C4'-P-C4' energy: -168.123 flat angles P-C4'-P energy: -108.179 tors. eta vs tors. theta energy: -221.092 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2232.374041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.374041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.565461 (E_RNA) where: Base-Base interactions energy: -1501.081 where: short stacking energy: -649.821 Base-Backbone interact. energy: -2.769 local terms energy: -729.715278 where: bonds (distance) C4'-P energy: -144.608 bonds (distance) P-C4' energy: -146.186 flat angles C4'-P-C4' energy: -154.744 flat angles P-C4'-P energy: -90.032 tors. eta vs tors. theta energy: -194.145 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2054.559700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.559700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.569593 (E_RNA) where: Base-Base interactions energy: -1399.141 where: short stacking energy: -584.016 Base-Backbone interact. energy: -3.437 local terms energy: -661.991270 where: bonds (distance) C4'-P energy: -128.319 bonds (distance) P-C4' energy: -137.893 flat angles C4'-P-C4' energy: -139.281 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -161.278 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2003.567293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.567293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.116254 (E_RNA) where: Base-Base interactions energy: -1343.026 where: short stacking energy: -565.527 Base-Backbone interact. energy: -3.354 local terms energy: -661.735637 where: bonds (distance) C4'-P energy: -112.206 bonds (distance) P-C4' energy: -142.955 flat angles C4'-P-C4' energy: -143.655 flat angles P-C4'-P energy: -103.859 tors. eta vs tors. theta energy: -159.061 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1879.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.313410 (E_RNA) where: Base-Base interactions energy: -1257.231 where: short stacking energy: -541.882 Base-Backbone interact. energy: 5.243 local terms energy: -632.325719 where: bonds (distance) C4'-P energy: -124.637 bonds (distance) P-C4' energy: -114.893 flat angles C4'-P-C4' energy: -135.072 flat angles P-C4'-P energy: -101.328 tors. eta vs tors. theta energy: -156.395 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1822.383021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.383021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.716066 (E_RNA) where: Base-Base interactions energy: -1235.203 where: short stacking energy: -548.545 Base-Backbone interact. energy: -3.621 local terms energy: -584.892627 where: bonds (distance) C4'-P energy: -128.540 bonds (distance) P-C4' energy: -100.495 flat angles C4'-P-C4' energy: -141.655 flat angles P-C4'-P energy: -68.243 tors. eta vs tors. theta energy: -145.960 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1585.166757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.166757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.237866 (E_RNA) where: Base-Base interactions energy: -1043.791 where: short stacking energy: -438.307 Base-Backbone interact. energy: 1.967 local terms energy: -547.413994 where: bonds (distance) C4'-P energy: -112.058 bonds (distance) P-C4' energy: -116.636 flat angles C4'-P-C4' energy: -140.789 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -101.660 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1553.145097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.145097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.186357 (E_RNA) where: Base-Base interactions energy: -1032.248 where: short stacking energy: -441.764 Base-Backbone interact. energy: 1.377 local terms energy: -526.315388 where: bonds (distance) C4'-P energy: -109.925 bonds (distance) P-C4' energy: -113.391 flat angles C4'-P-C4' energy: -102.404 flat angles P-C4'-P energy: -84.834 tors. eta vs tors. theta energy: -115.762 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1303.929255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.929255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.537767 (E_RNA) where: Base-Base interactions energy: -809.744 where: short stacking energy: -364.739 Base-Backbone interact. energy: 2.787 local terms energy: -508.581141 where: bonds (distance) C4'-P energy: -114.925 bonds (distance) P-C4' energy: -122.699 flat angles C4'-P-C4' energy: -120.788 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -85.261 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1201.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.638095 (E_RNA) where: Base-Base interactions energy: -751.134 where: short stacking energy: -314.608 Base-Backbone interact. energy: 1.019 local terms energy: -468.523136 where: bonds (distance) C4'-P energy: -118.684 bonds (distance) P-C4' energy: -126.761 flat angles C4'-P-C4' energy: -106.320 flat angles P-C4'-P energy: -73.862 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 17.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2364.156462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.156462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.842432 (E_RNA) where: Base-Base interactions energy: -1623.360 where: short stacking energy: -658.534 Base-Backbone interact. energy: -5.886 local terms energy: -738.596520 where: bonds (distance) C4'-P energy: -136.311 bonds (distance) P-C4' energy: -141.524 flat angles C4'-P-C4' energy: -153.198 flat angles P-C4'-P energy: -96.743 tors. eta vs tors. theta energy: -210.821 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2237.556734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.556734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.341775 (E_RNA) where: Base-Base interactions energy: -1523.541 where: short stacking energy: -623.322 Base-Backbone interact. energy: -2.082 local terms energy: -712.718182 where: bonds (distance) C4'-P energy: -138.225 bonds (distance) P-C4' energy: -145.233 flat angles C4'-P-C4' energy: -151.029 flat angles P-C4'-P energy: -87.456 tors. eta vs tors. theta energy: -190.776 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2077.204625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.204625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.282928 (E_RNA) where: Base-Base interactions energy: -1393.521 where: short stacking energy: -601.598 Base-Backbone interact. energy: -2.732 local terms energy: -690.030453 where: bonds (distance) C4'-P energy: -137.191 bonds (distance) P-C4' energy: -109.692 flat angles C4'-P-C4' energy: -154.960 flat angles P-C4'-P energy: -109.211 tors. eta vs tors. theta energy: -178.976 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2029.421795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.421795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.664012 (E_RNA) where: Base-Base interactions energy: -1384.846 where: short stacking energy: -592.667 Base-Backbone interact. energy: -3.860 local terms energy: -642.958434 where: bonds (distance) C4'-P energy: -124.118 bonds (distance) P-C4' energy: -124.680 flat angles C4'-P-C4' energy: -148.299 flat angles P-C4'-P energy: -90.014 tors. eta vs tors. theta energy: -155.848 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1854.953427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.140332 (E_RNA) where: Base-Base interactions energy: -1228.174 where: short stacking energy: -565.912 Base-Backbone interact. energy: -1.334 local terms energy: -629.632889 where: bonds (distance) C4'-P energy: -130.981 bonds (distance) P-C4' energy: -108.540 flat angles C4'-P-C4' energy: -147.274 flat angles P-C4'-P energy: -87.395 tors. eta vs tors. theta energy: -155.443 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1800.646637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.646637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.300472 (E_RNA) where: Base-Base interactions energy: -1201.117 where: short stacking energy: -493.645 Base-Backbone interact. energy: 0.533 local terms energy: -606.715628 where: bonds (distance) C4'-P energy: -120.075 bonds (distance) P-C4' energy: -128.627 flat angles C4'-P-C4' energy: -138.340 flat angles P-C4'-P energy: -83.342 tors. eta vs tors. theta energy: -136.331 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1600.488457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.679103 (E_RNA) where: Base-Base interactions energy: -1062.835 where: short stacking energy: -457.492 Base-Backbone interact. energy: -0.673 local terms energy: -543.170913 where: bonds (distance) C4'-P energy: -106.701 bonds (distance) P-C4' energy: -116.926 flat angles C4'-P-C4' energy: -128.737 flat angles P-C4'-P energy: -67.956 tors. eta vs tors. theta energy: -122.850 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1512.843423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.843423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.192069 (E_RNA) where: Base-Base interactions energy: -969.473 where: short stacking energy: -416.565 Base-Backbone interact. energy: 2.892 local terms energy: -548.611140 where: bonds (distance) C4'-P energy: -126.184 bonds (distance) P-C4' energy: -126.774 flat angles C4'-P-C4' energy: -118.458 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -103.405 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1329.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.774240 (E_RNA) where: Base-Base interactions energy: -855.725 where: short stacking energy: -376.219 Base-Backbone interact. energy: 2.984 local terms energy: -488.032990 where: bonds (distance) C4'-P energy: -107.392 bonds (distance) P-C4' energy: -107.581 flat angles C4'-P-C4' energy: -112.191 flat angles P-C4'-P energy: -57.486 tors. eta vs tors. theta energy: -103.383 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1223.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.099440 (E_RNA) where: Base-Base interactions energy: -804.939 where: short stacking energy: -358.110 Base-Backbone interact. energy: 1.717 local terms energy: -436.877828 where: bonds (distance) C4'-P energy: -90.816 bonds (distance) P-C4' energy: -127.709 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -59.177 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 16.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2383.359550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.359550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.330718 (E_RNA) where: Base-Base interactions energy: -1621.985 where: short stacking energy: -676.704 Base-Backbone interact. energy: -2.605 local terms energy: -764.740670 where: bonds (distance) C4'-P energy: -131.267 bonds (distance) P-C4' energy: -160.148 flat angles C4'-P-C4' energy: -157.131 flat angles P-C4'-P energy: -102.622 tors. eta vs tors. theta energy: -213.572 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2263.914475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.914475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.901723 (E_RNA) where: Base-Base interactions energy: -1528.866 where: short stacking energy: -654.882 Base-Backbone interact. energy: -5.742 local terms energy: -731.293883 where: bonds (distance) C4'-P energy: -136.390 bonds (distance) P-C4' energy: -130.463 flat angles C4'-P-C4' energy: -151.506 flat angles P-C4'-P energy: -103.341 tors. eta vs tors. theta energy: -209.595 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2069.065427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.065427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.228934 (E_RNA) where: Base-Base interactions energy: -1399.530 where: short stacking energy: -598.193 Base-Backbone interact. energy: -3.807 local terms energy: -674.891409 where: bonds (distance) C4'-P energy: -124.680 bonds (distance) P-C4' energy: -131.004 flat angles C4'-P-C4' energy: -136.112 flat angles P-C4'-P energy: -97.879 tors. eta vs tors. theta energy: -185.217 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2033.923473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.923473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.865151 (E_RNA) where: Base-Base interactions energy: -1376.661 where: short stacking energy: -612.256 Base-Backbone interact. energy: -4.869 local terms energy: -656.334780 where: bonds (distance) C4'-P energy: -118.669 bonds (distance) P-C4' energy: -125.116 flat angles C4'-P-C4' energy: -138.061 flat angles P-C4'-P energy: -97.909 tors. eta vs tors. theta energy: -176.579 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1845.350849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.350849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.803024 (E_RNA) where: Base-Base interactions energy: -1224.333 where: short stacking energy: -541.399 Base-Backbone interact. energy: -0.237 local terms energy: -624.233707 where: bonds (distance) C4'-P energy: -128.327 bonds (distance) P-C4' energy: -123.110 flat angles C4'-P-C4' energy: -127.872 flat angles P-C4'-P energy: -98.004 tors. eta vs tors. theta energy: -146.921 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1782.184740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.154477 (E_RNA) where: Base-Base interactions energy: -1195.354 where: short stacking energy: -483.218 Base-Backbone interact. energy: -2.768 local terms energy: -590.033165 where: bonds (distance) C4'-P energy: -106.759 bonds (distance) P-C4' energy: -126.156 flat angles C4'-P-C4' energy: -131.666 flat angles P-C4'-P energy: -95.148 tors. eta vs tors. theta energy: -130.303 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1610.490927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.490927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.829505 (E_RNA) where: Base-Base interactions energy: -1040.111 where: short stacking energy: -433.836 Base-Backbone interact. energy: -0.795 local terms energy: -575.923959 where: bonds (distance) C4'-P energy: -118.486 bonds (distance) P-C4' energy: -122.150 flat angles C4'-P-C4' energy: -146.231 flat angles P-C4'-P energy: -76.204 tors. eta vs tors. theta energy: -112.853 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1492.730359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.730359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.783878 (E_RNA) where: Base-Base interactions energy: -950.444 where: short stacking energy: -395.367 Base-Backbone interact. energy: -1.028 local terms energy: -544.311989 where: bonds (distance) C4'-P energy: -107.386 bonds (distance) P-C4' energy: -120.517 flat angles C4'-P-C4' energy: -115.516 flat angles P-C4'-P energy: -86.559 tors. eta vs tors. theta energy: -114.335 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1325.729578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.729578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.490258 (E_RNA) where: Base-Base interactions energy: -837.487 where: short stacking energy: -360.127 Base-Backbone interact. energy: -0.913 local terms energy: -506.090196 where: bonds (distance) C4'-P energy: -112.785 bonds (distance) P-C4' energy: -126.046 flat angles C4'-P-C4' energy: -111.302 flat angles P-C4'-P energy: -72.784 tors. eta vs tors. theta energy: -83.173 Dist. restrs. and SS energy: 18.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1233.708995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.708995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.638422 (E_RNA) where: Base-Base interactions energy: -783.475 where: short stacking energy: -328.791 Base-Backbone interact. energy: -3.140 local terms energy: -468.023173 where: bonds (distance) C4'-P energy: -106.459 bonds (distance) P-C4' energy: -117.974 flat angles C4'-P-C4' energy: -99.872 flat angles P-C4'-P energy: -75.114 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2348.722353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.722353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.673218 (E_RNA) where: Base-Base interactions energy: -1581.838 where: short stacking energy: -664.594 Base-Backbone interact. energy: -7.095 local terms energy: -766.739662 where: bonds (distance) C4'-P energy: -151.363 bonds (distance) P-C4' energy: -149.639 flat angles C4'-P-C4' energy: -165.442 flat angles P-C4'-P energy: -89.905 tors. eta vs tors. theta energy: -210.390 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2238.888396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.888396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.002944 (E_RNA) where: Base-Base interactions energy: -1536.344 where: short stacking energy: -676.999 Base-Backbone interact. energy: -1.705 local terms energy: -701.954254 where: bonds (distance) C4'-P energy: -124.785 bonds (distance) P-C4' energy: -124.209 flat angles C4'-P-C4' energy: -158.341 flat angles P-C4'-P energy: -98.068 tors. eta vs tors. theta energy: -196.551 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2063.041951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.041951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.162395 (E_RNA) where: Base-Base interactions energy: -1407.573 where: short stacking energy: -593.181 Base-Backbone interact. energy: -0.415 local terms energy: -664.174344 where: bonds (distance) C4'-P energy: -131.782 bonds (distance) P-C4' energy: -128.254 flat angles C4'-P-C4' energy: -134.716 flat angles P-C4'-P energy: -99.920 tors. eta vs tors. theta energy: -169.503 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2029.274549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.274549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.546869 (E_RNA) where: Base-Base interactions energy: -1378.388 where: short stacking energy: -582.084 Base-Backbone interact. energy: -0.189 local terms energy: -654.969652 where: bonds (distance) C4'-P energy: -121.082 bonds (distance) P-C4' energy: -128.379 flat angles C4'-P-C4' energy: -144.750 flat angles P-C4'-P energy: -96.033 tors. eta vs tors. theta energy: -164.727 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1845.597566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.597566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.860432 (E_RNA) where: Base-Base interactions energy: -1240.731 where: short stacking energy: -556.541 Base-Backbone interact. energy: -0.683 local terms energy: -608.446130 where: bonds (distance) C4'-P energy: -112.227 bonds (distance) P-C4' energy: -120.739 flat angles C4'-P-C4' energy: -132.048 flat angles P-C4'-P energy: -96.574 tors. eta vs tors. theta energy: -146.858 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1792.763974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.763974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.588399 (E_RNA) where: Base-Base interactions energy: -1185.470 where: short stacking energy: -485.025 Base-Backbone interact. energy: -4.109 local terms energy: -611.009662 where: bonds (distance) C4'-P energy: -128.929 bonds (distance) P-C4' energy: -113.749 flat angles C4'-P-C4' energy: -139.876 flat angles P-C4'-P energy: -99.063 tors. eta vs tors. theta energy: -129.392 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1631.873356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.873356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.430028 (E_RNA) where: Base-Base interactions energy: -1055.637 where: short stacking energy: -455.501 Base-Backbone interact. energy: 1.261 local terms energy: -581.053640 where: bonds (distance) C4'-P energy: -105.941 bonds (distance) P-C4' energy: -138.441 flat angles C4'-P-C4' energy: -133.151 flat angles P-C4'-P energy: -84.322 tors. eta vs tors. theta energy: -119.198 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1549.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.751830 (E_RNA) where: Base-Base interactions energy: -986.493 where: short stacking energy: -422.269 Base-Backbone interact. energy: -4.398 local terms energy: -563.861074 where: bonds (distance) C4'-P energy: -115.133 bonds (distance) P-C4' energy: -115.723 flat angles C4'-P-C4' energy: -145.867 flat angles P-C4'-P energy: -73.100 tors. eta vs tors. theta energy: -114.039 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1318.703409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.703409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.412516 (E_RNA) where: Base-Base interactions energy: -857.278 where: short stacking energy: -382.273 Base-Backbone interact. energy: 0.901 local terms energy: -477.034932 where: bonds (distance) C4'-P energy: -122.284 bonds (distance) P-C4' energy: -120.812 flat angles C4'-P-C4' energy: -111.669 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1200.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.873981 (E_RNA) where: Base-Base interactions energy: -762.754 where: short stacking energy: -344.722 Base-Backbone interact. energy: -7.993 local terms energy: -443.126207 where: bonds (distance) C4'-P energy: -112.184 bonds (distance) P-C4' energy: -111.236 flat angles C4'-P-C4' energy: -110.676 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2338.136394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.136394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.550304 (E_RNA) where: Base-Base interactions energy: -1583.939 where: short stacking energy: -670.225 Base-Backbone interact. energy: -4.854 local terms energy: -752.758149 where: bonds (distance) C4'-P energy: -125.818 bonds (distance) P-C4' energy: -139.530 flat angles C4'-P-C4' energy: -160.092 flat angles P-C4'-P energy: -109.839 tors. eta vs tors. theta energy: -217.479 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2224.504090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.504090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.376001 (E_RNA) where: Base-Base interactions energy: -1528.227 where: short stacking energy: -633.175 Base-Backbone interact. energy: -3.453 local terms energy: -694.696057 where: bonds (distance) C4'-P energy: -128.619 bonds (distance) P-C4' energy: -113.245 flat angles C4'-P-C4' energy: -160.489 flat angles P-C4'-P energy: -100.084 tors. eta vs tors. theta energy: -192.259 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2092.316975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.316975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.862559 (E_RNA) where: Base-Base interactions energy: -1398.525 where: short stacking energy: -608.819 Base-Backbone interact. energy: -5.705 local terms energy: -699.632953 where: bonds (distance) C4'-P energy: -130.782 bonds (distance) P-C4' energy: -143.369 flat angles C4'-P-C4' energy: -154.099 flat angles P-C4'-P energy: -100.886 tors. eta vs tors. theta energy: -170.498 Dist. restrs. and SS energy: 11.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2123.082611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.082611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.047488 (E_RNA) where: Base-Base interactions energy: -1436.964 where: short stacking energy: -577.524 Base-Backbone interact. energy: -0.620 local terms energy: -688.463964 where: bonds (distance) C4'-P energy: -129.352 bonds (distance) P-C4' energy: -136.914 flat angles C4'-P-C4' energy: -140.928 flat angles P-C4'-P energy: -102.010 tors. eta vs tors. theta energy: -179.260 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1845.411493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.411493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.534622 (E_RNA) where: Base-Base interactions energy: -1223.302 where: short stacking energy: -539.300 Base-Backbone interact. energy: -3.159 local terms energy: -622.074100 where: bonds (distance) C4'-P energy: -121.103 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -132.068 flat angles P-C4'-P energy: -83.031 tors. eta vs tors. theta energy: -152.074 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1786.093985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.093985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.099105 (E_RNA) where: Base-Base interactions energy: -1207.972 where: short stacking energy: -523.534 Base-Backbone interact. energy: 2.113 local terms energy: -588.240421 where: bonds (distance) C4'-P energy: -105.099 bonds (distance) P-C4' energy: -133.465 flat angles C4'-P-C4' energy: -136.853 flat angles P-C4'-P energy: -86.594 tors. eta vs tors. theta energy: -126.230 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1660.618095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.618095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.184335 (E_RNA) where: Base-Base interactions energy: -1109.196 where: short stacking energy: -494.083 Base-Backbone interact. energy: -0.312 local terms energy: -553.675762 where: bonds (distance) C4'-P energy: -121.570 bonds (distance) P-C4' energy: -94.459 flat angles C4'-P-C4' energy: -129.901 flat angles P-C4'-P energy: -79.919 tors. eta vs tors. theta energy: -127.827 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1575.978716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.978716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.903387 (E_RNA) where: Base-Base interactions energy: -1028.427 where: short stacking energy: -430.561 Base-Backbone interact. energy: -0.467 local terms energy: -550.009353 where: bonds (distance) C4'-P energy: -117.422 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -117.426 flat angles P-C4'-P energy: -83.965 tors. eta vs tors. theta energy: -113.570 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1286.927317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.927317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.258089 (E_RNA) where: Base-Base interactions energy: -830.755 where: short stacking energy: -355.582 Base-Backbone interact. energy: -1.399 local terms energy: -476.103727 where: bonds (distance) C4'-P energy: -109.062 bonds (distance) P-C4' energy: -116.064 flat angles C4'-P-C4' energy: -113.373 flat angles P-C4'-P energy: -59.376 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 21.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1203.319450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.319450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.320659 (E_RNA) where: Base-Base interactions energy: -754.427 where: short stacking energy: -305.506 Base-Backbone interact. energy: -2.846 local terms energy: -458.047857 where: bonds (distance) C4'-P energy: -114.057 bonds (distance) P-C4' energy: -101.058 flat angles C4'-P-C4' energy: -108.552 flat angles P-C4'-P energy: -60.945 tors. eta vs tors. theta energy: -73.435 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2323.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.804626 (E_RNA) where: Base-Base interactions energy: -1560.725 where: short stacking energy: -652.163 Base-Backbone interact. energy: -4.260 local terms energy: -763.820029 where: bonds (distance) C4'-P energy: -146.055 bonds (distance) P-C4' energy: -141.911 flat angles C4'-P-C4' energy: -166.077 flat angles P-C4'-P energy: -105.834 tors. eta vs tors. theta energy: -203.944 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2231.429822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.429822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.394388 (E_RNA) where: Base-Base interactions energy: -1528.434 where: short stacking energy: -659.025 Base-Backbone interact. energy: -4.713 local terms energy: -699.246463 where: bonds (distance) C4'-P energy: -130.505 bonds (distance) P-C4' energy: -131.859 flat angles C4'-P-C4' energy: -138.764 flat angles P-C4'-P energy: -101.595 tors. eta vs tors. theta energy: -196.524 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2181.073448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.073448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.962535 (E_RNA) where: Base-Base interactions energy: -1483.388 where: short stacking energy: -647.315 Base-Backbone interact. energy: -7.128 local terms energy: -693.446806 where: bonds (distance) C4'-P energy: -124.235 bonds (distance) P-C4' energy: -127.470 flat angles C4'-P-C4' energy: -160.162 flat angles P-C4'-P energy: -94.828 tors. eta vs tors. theta energy: -186.753 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2041.063787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.063787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.668714 (E_RNA) where: Base-Base interactions energy: -1402.549 where: short stacking energy: -587.044 Base-Backbone interact. energy: 3.743 local terms energy: -651.862708 where: bonds (distance) C4'-P energy: -133.377 bonds (distance) P-C4' energy: -110.998 flat angles C4'-P-C4' energy: -147.310 flat angles P-C4'-P energy: -88.915 tors. eta vs tors. theta energy: -171.262 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1826.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.824227 (E_RNA) where: Base-Base interactions energy: -1211.182 where: short stacking energy: -545.903 Base-Backbone interact. energy: 1.077 local terms energy: -618.718688 where: bonds (distance) C4'-P energy: -122.641 bonds (distance) P-C4' energy: -126.358 flat angles C4'-P-C4' energy: -129.232 flat angles P-C4'-P energy: -87.174 tors. eta vs tors. theta energy: -153.314 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1777.391253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.391253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.891031 (E_RNA) where: Base-Base interactions energy: -1165.150 where: short stacking energy: -502.202 Base-Backbone interact. energy: -2.727 local terms energy: -616.013481 where: bonds (distance) C4'-P energy: -116.485 bonds (distance) P-C4' energy: -143.128 flat angles C4'-P-C4' energy: -142.929 flat angles P-C4'-P energy: -88.690 tors. eta vs tors. theta energy: -124.782 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1650.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.566913 (E_RNA) where: Base-Base interactions energy: -1094.342 where: short stacking energy: -491.408 Base-Backbone interact. energy: 2.391 local terms energy: -562.615861 where: bonds (distance) C4'-P energy: -124.660 bonds (distance) P-C4' energy: -120.870 flat angles C4'-P-C4' energy: -129.267 flat angles P-C4'-P energy: -77.884 tors. eta vs tors. theta energy: -109.934 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1583.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.207344 (E_RNA) where: Base-Base interactions energy: -1045.181 where: short stacking energy: -416.511 Base-Backbone interact. energy: -0.270 local terms energy: -541.756686 where: bonds (distance) C4'-P energy: -107.300 bonds (distance) P-C4' energy: -110.792 flat angles C4'-P-C4' energy: -129.632 flat angles P-C4'-P energy: -78.639 tors. eta vs tors. theta energy: -115.392 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1310.445638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.445638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.047613 (E_RNA) where: Base-Base interactions energy: -811.155 where: short stacking energy: -339.535 Base-Backbone interact. energy: 0.567 local terms energy: -513.460442 where: bonds (distance) C4'-P energy: -119.456 bonds (distance) P-C4' energy: -118.507 flat angles C4'-P-C4' energy: -106.344 flat angles P-C4'-P energy: -79.830 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: 13.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1217.202203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.202203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.702946 (E_RNA) where: Base-Base interactions energy: -764.320 where: short stacking energy: -299.867 Base-Backbone interact. energy: 0.307 local terms energy: -463.689899 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -113.754 flat angles C4'-P-C4' energy: -124.404 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2334.689443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.689443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.277614 (E_RNA) where: Base-Base interactions energy: -1589.367 where: short stacking energy: -663.555 Base-Backbone interact. energy: -3.311 local terms energy: -749.599620 where: bonds (distance) C4'-P energy: -128.746 bonds (distance) P-C4' energy: -144.150 flat angles C4'-P-C4' energy: -159.815 flat angles P-C4'-P energy: -100.777 tors. eta vs tors. theta energy: -216.111 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2202.643177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.643177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.361854 (E_RNA) where: Base-Base interactions energy: -1486.498 where: short stacking energy: -612.857 Base-Backbone interact. energy: -7.224 local terms energy: -709.639611 where: bonds (distance) C4'-P energy: -138.979 bonds (distance) P-C4' energy: -145.572 flat angles C4'-P-C4' energy: -147.133 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -188.377 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2120.098727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.098727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.123835 (E_RNA) where: Base-Base interactions energy: -1430.615 where: short stacking energy: -598.290 Base-Backbone interact. energy: -3.450 local terms energy: -689.058439 where: bonds (distance) C4'-P energy: -135.949 bonds (distance) P-C4' energy: -140.395 flat angles C4'-P-C4' energy: -143.630 flat angles P-C4'-P energy: -94.457 tors. eta vs tors. theta energy: -174.627 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2020.996696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.996696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.434641 (E_RNA) where: Base-Base interactions energy: -1357.725 where: short stacking energy: -561.350 Base-Backbone interact. energy: -3.351 local terms energy: -670.359246 where: bonds (distance) C4'-P energy: -126.382 bonds (distance) P-C4' energy: -139.569 flat angles C4'-P-C4' energy: -146.735 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -159.418 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1846.133954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.133954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.086945 (E_RNA) where: Base-Base interactions energy: -1219.197 where: short stacking energy: -537.986 Base-Backbone interact. energy: -5.148 local terms energy: -624.742190 where: bonds (distance) C4'-P energy: -118.384 bonds (distance) P-C4' energy: -113.897 flat angles C4'-P-C4' energy: -137.130 flat angles P-C4'-P energy: -98.939 tors. eta vs tors. theta energy: -156.393 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1763.673192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.673192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.323636 (E_RNA) where: Base-Base interactions energy: -1122.982 where: short stacking energy: -482.535 Base-Backbone interact. energy: -3.164 local terms energy: -646.178023 where: bonds (distance) C4'-P energy: -135.866 bonds (distance) P-C4' energy: -134.278 flat angles C4'-P-C4' energy: -136.622 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -149.432 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1684.113537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.113537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.051828 (E_RNA) where: Base-Base interactions energy: -1139.675 where: short stacking energy: -494.724 Base-Backbone interact. energy: 1.894 local terms energy: -550.269997 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -138.542 flat angles C4'-P-C4' energy: -112.149 flat angles P-C4'-P energy: -79.954 tors. eta vs tors. theta energy: -111.219 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1578.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.876836 (E_RNA) where: Base-Base interactions energy: -983.799 where: short stacking energy: -423.712 Base-Backbone interact. energy: -4.123 local terms energy: -592.954357 where: bonds (distance) C4'-P energy: -118.452 bonds (distance) P-C4' energy: -141.640 flat angles C4'-P-C4' energy: -133.005 flat angles P-C4'-P energy: -93.936 tors. eta vs tors. theta energy: -105.921 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1309.602890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.602890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.305759 (E_RNA) where: Base-Base interactions energy: -852.677 where: short stacking energy: -376.567 Base-Backbone interact. energy: 3.876 local terms energy: -480.504716 where: bonds (distance) C4'-P energy: -86.529 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -111.904 flat angles P-C4'-P energy: -77.064 tors. eta vs tors. theta energy: -90.047 Dist. restrs. and SS energy: 19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1187.158182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.158182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.135174 (E_RNA) where: Base-Base interactions energy: -791.090 where: short stacking energy: -341.462 Base-Backbone interact. energy: -3.916 local terms energy: -403.129291 where: bonds (distance) C4'-P energy: -109.066 bonds (distance) P-C4' energy: -99.710 flat angles C4'-P-C4' energy: -88.675 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2335.173058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.173058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.697308 (E_RNA) where: Base-Base interactions energy: -1607.168 where: short stacking energy: -675.226 Base-Backbone interact. energy: -3.924 local terms energy: -730.605492 where: bonds (distance) C4'-P energy: -138.750 bonds (distance) P-C4' energy: -138.333 flat angles C4'-P-C4' energy: -154.587 flat angles P-C4'-P energy: -91.433 tors. eta vs tors. theta energy: -207.503 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2246.311404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.311404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.263295 (E_RNA) where: Base-Base interactions energy: -1523.437 where: short stacking energy: -653.018 Base-Backbone interact. energy: -6.173 local terms energy: -717.653173 where: bonds (distance) C4'-P energy: -133.481 bonds (distance) P-C4' energy: -130.673 flat angles C4'-P-C4' energy: -142.734 flat angles P-C4'-P energy: -110.750 tors. eta vs tors. theta energy: -200.014 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2172.419435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.419435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.073216 (E_RNA) where: Base-Base interactions energy: -1460.186 where: short stacking energy: -650.998 Base-Backbone interact. energy: -2.292 local terms energy: -713.595410 where: bonds (distance) C4'-P energy: -122.456 bonds (distance) P-C4' energy: -135.496 flat angles C4'-P-C4' energy: -150.954 flat angles P-C4'-P energy: -105.336 tors. eta vs tors. theta energy: -199.353 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2018.531685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.531685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.936876 (E_RNA) where: Base-Base interactions energy: -1343.725 where: short stacking energy: -574.632 Base-Backbone interact. energy: -3.341 local terms energy: -685.870862 where: bonds (distance) C4'-P energy: -122.278 bonds (distance) P-C4' energy: -141.007 flat angles C4'-P-C4' energy: -149.304 flat angles P-C4'-P energy: -107.854 tors. eta vs tors. theta energy: -165.427 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1864.366333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.366333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.368127 (E_RNA) where: Base-Base interactions energy: -1252.470 where: short stacking energy: -536.123 Base-Backbone interact. energy: -1.177 local terms energy: -612.720508 where: bonds (distance) C4'-P energy: -130.104 bonds (distance) P-C4' energy: -120.052 flat angles C4'-P-C4' energy: -139.714 flat angles P-C4'-P energy: -72.790 tors. eta vs tors. theta energy: -150.060 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1729.735563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.735563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.295056 (E_RNA) where: Base-Base interactions energy: -1173.410 where: short stacking energy: -497.914 Base-Backbone interact. energy: 7.798 local terms energy: -570.682842 where: bonds (distance) C4'-P energy: -128.140 bonds (distance) P-C4' energy: -124.956 flat angles C4'-P-C4' energy: -127.264 flat angles P-C4'-P energy: -61.573 tors. eta vs tors. theta energy: -128.750 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1603.521535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.521535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.069138 (E_RNA) where: Base-Base interactions energy: -1043.599 where: short stacking energy: -453.193 Base-Backbone interact. energy: 1.359 local terms energy: -563.829295 where: bonds (distance) C4'-P energy: -126.659 bonds (distance) P-C4' energy: -119.096 flat angles C4'-P-C4' energy: -124.560 flat angles P-C4'-P energy: -77.744 tors. eta vs tors. theta energy: -115.770 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1536.988859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.988859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.333587 (E_RNA) where: Base-Base interactions energy: -1013.769 where: short stacking energy: -448.919 Base-Backbone interact. energy: 0.343 local terms energy: -529.907510 where: bonds (distance) C4'-P energy: -105.714 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -129.379 flat angles P-C4'-P energy: -70.505 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1283.204792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.204792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.985968 (E_RNA) where: Base-Base interactions energy: -825.785 where: short stacking energy: -360.612 Base-Backbone interact. energy: 2.288 local terms energy: -475.489202 where: bonds (distance) C4'-P energy: -109.313 bonds (distance) P-C4' energy: -123.582 flat angles C4'-P-C4' energy: -114.399 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 15.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1229.629772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.629772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.814227 (E_RNA) where: Base-Base interactions energy: -806.720 where: short stacking energy: -343.347 Base-Backbone interact. energy: -4.421 local terms energy: -431.673016 where: bonds (distance) C4'-P energy: -101.660 bonds (distance) P-C4' energy: -85.119 flat angles C4'-P-C4' energy: -109.395 flat angles P-C4'-P energy: -65.667 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 13.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2370.346282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.346282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.175419 (E_RNA) where: Base-Base interactions energy: -1601.371 where: short stacking energy: -697.291 Base-Backbone interact. energy: -1.183 local terms energy: -776.620818 where: bonds (distance) C4'-P energy: -135.285 bonds (distance) P-C4' energy: -146.695 flat angles C4'-P-C4' energy: -170.118 flat angles P-C4'-P energy: -102.534 tors. eta vs tors. theta energy: -221.988 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2247.023575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.023575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.546640 (E_RNA) where: Base-Base interactions energy: -1489.725 where: short stacking energy: -642.552 Base-Backbone interact. energy: -6.974 local terms energy: -751.847233 where: bonds (distance) C4'-P energy: -126.359 bonds (distance) P-C4' energy: -148.366 flat angles C4'-P-C4' energy: -162.723 flat angles P-C4'-P energy: -113.991 tors. eta vs tors. theta energy: -200.408 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2195.286791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.286791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.377341 (E_RNA) where: Base-Base interactions energy: -1479.323 where: short stacking energy: -619.419 Base-Backbone interact. energy: -6.440 local terms energy: -712.614444 where: bonds (distance) C4'-P energy: -108.997 bonds (distance) P-C4' energy: -154.714 flat angles C4'-P-C4' energy: -152.537 flat angles P-C4'-P energy: -113.022 tors. eta vs tors. theta energy: -183.344 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2007.555573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.555573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.419092 (E_RNA) where: Base-Base interactions energy: -1373.173 where: short stacking energy: -584.371 Base-Backbone interact. energy: -1.216 local terms energy: -646.030952 where: bonds (distance) C4'-P energy: -135.442 bonds (distance) P-C4' energy: -127.940 flat angles C4'-P-C4' energy: -129.883 flat angles P-C4'-P energy: -87.766 tors. eta vs tors. theta energy: -165.000 Dist. restrs. and SS energy: 12.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1828.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.223295 (E_RNA) where: Base-Base interactions energy: -1191.336 where: short stacking energy: -560.117 Base-Backbone interact. energy: -4.480 local terms energy: -635.407827 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -125.538 flat angles C4'-P-C4' energy: -130.770 flat angles P-C4'-P energy: -95.438 tors. eta vs tors. theta energy: -169.170 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1769.561067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.561067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.687545 (E_RNA) where: Base-Base interactions energy: -1204.436 where: short stacking energy: -521.042 Base-Backbone interact. energy: -2.033 local terms energy: -571.218067 where: bonds (distance) C4'-P energy: -107.539 bonds (distance) P-C4' energy: -122.084 flat angles C4'-P-C4' energy: -137.557 flat angles P-C4'-P energy: -71.868 tors. eta vs tors. theta energy: -132.170 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1568.507648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.507648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.663955 (E_RNA) where: Base-Base interactions energy: -1032.145 where: short stacking energy: -459.914 Base-Backbone interact. energy: 3.743 local terms energy: -544.261992 where: bonds (distance) C4'-P energy: -124.783 bonds (distance) P-C4' energy: -108.304 flat angles C4'-P-C4' energy: -126.675 flat angles P-C4'-P energy: -78.765 tors. eta vs tors. theta energy: -105.736 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1532.342113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.342113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.804562 (E_RNA) where: Base-Base interactions energy: -990.324 where: short stacking energy: -416.037 Base-Backbone interact. energy: -5.907 local terms energy: -538.573687 where: bonds (distance) C4'-P energy: -112.095 bonds (distance) P-C4' energy: -115.193 flat angles C4'-P-C4' energy: -115.002 flat angles P-C4'-P energy: -91.851 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1264.973011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.973011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.755277 (E_RNA) where: Base-Base interactions energy: -822.474 where: short stacking energy: -354.800 Base-Backbone interact. energy: 6.783 local terms energy: -471.063625 where: bonds (distance) C4'-P energy: -100.419 bonds (distance) P-C4' energy: -101.796 flat angles C4'-P-C4' energy: -118.505 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: 21.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1230.772523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.772523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.380467 (E_RNA) where: Base-Base interactions energy: -803.149 where: short stacking energy: -360.322 Base-Backbone interact. energy: -3.033 local terms energy: -440.198904 where: bonds (distance) C4'-P energy: -104.693 bonds (distance) P-C4' energy: -109.443 flat angles C4'-P-C4' energy: -97.309 flat angles P-C4'-P energy: -52.983 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2286.655634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.827999 (E_RNA) where: Base-Base interactions energy: -1508.670 where: short stacking energy: -636.056 Base-Backbone interact. energy: -4.025 local terms energy: -775.133643 where: bonds (distance) C4'-P energy: -148.777 bonds (distance) P-C4' energy: -147.958 flat angles C4'-P-C4' energy: -163.269 flat angles P-C4'-P energy: -108.806 tors. eta vs tors. theta energy: -206.324 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2305.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.267189 (E_RNA) where: Base-Base interactions energy: -1567.187 where: short stacking energy: -665.354 Base-Backbone interact. energy: -3.804 local terms energy: -739.276222 where: bonds (distance) C4'-P energy: -126.301 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -153.366 flat angles P-C4'-P energy: -110.469 tors. eta vs tors. theta energy: -214.783 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2184.091600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.091600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.087917 (E_RNA) where: Base-Base interactions energy: -1465.476 where: short stacking energy: -638.255 Base-Backbone interact. energy: -4.634 local terms energy: -716.977735 where: bonds (distance) C4'-P energy: -134.388 bonds (distance) P-C4' energy: -139.547 flat angles C4'-P-C4' energy: -153.568 flat angles P-C4'-P energy: -98.001 tors. eta vs tors. theta energy: -191.474 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2002.041588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.041588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.082816 (E_RNA) where: Base-Base interactions energy: -1370.072 where: short stacking energy: -569.100 Base-Backbone interact. energy: 0.842 local terms energy: -647.852740 where: bonds (distance) C4'-P energy: -121.414 bonds (distance) P-C4' energy: -136.963 flat angles C4'-P-C4' energy: -130.807 flat angles P-C4'-P energy: -85.757 tors. eta vs tors. theta energy: -172.913 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1844.409880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.409880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.594498 (E_RNA) where: Base-Base interactions energy: -1200.096 where: short stacking energy: -531.933 Base-Backbone interact. energy: -2.972 local terms energy: -643.526849 where: bonds (distance) C4'-P energy: -121.937 bonds (distance) P-C4' energy: -133.610 flat angles C4'-P-C4' energy: -147.787 flat angles P-C4'-P energy: -93.295 tors. eta vs tors. theta energy: -146.897 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1713.730680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.730680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.631941 (E_RNA) where: Base-Base interactions energy: -1142.704 where: short stacking energy: -486.086 Base-Backbone interact. energy: -5.727 local terms energy: -572.200468 where: bonds (distance) C4'-P energy: -119.937 bonds (distance) P-C4' energy: -105.427 flat angles C4'-P-C4' energy: -127.624 flat angles P-C4'-P energy: -92.016 tors. eta vs tors. theta energy: -127.197 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1581.803555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.803555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.459059 (E_RNA) where: Base-Base interactions energy: -1050.129 where: short stacking energy: -425.190 Base-Backbone interact. energy: -1.265 local terms energy: -532.064958 where: bonds (distance) C4'-P energy: -109.780 bonds (distance) P-C4' energy: -114.757 flat angles C4'-P-C4' energy: -129.109 flat angles P-C4'-P energy: -79.390 tors. eta vs tors. theta energy: -99.028 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1553.764160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.764160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.323380 (E_RNA) where: Base-Base interactions energy: -1035.176 where: short stacking energy: -427.292 Base-Backbone interact. energy: -2.489 local terms energy: -518.657523 where: bonds (distance) C4'-P energy: -113.526 bonds (distance) P-C4' energy: -107.073 flat angles C4'-P-C4' energy: -124.284 flat angles P-C4'-P energy: -76.017 tors. eta vs tors. theta energy: -97.758 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1321.883818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.883818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.872586 (E_RNA) where: Base-Base interactions energy: -861.632 where: short stacking energy: -375.163 Base-Backbone interact. energy: -1.505 local terms energy: -479.735842 where: bonds (distance) C4'-P energy: -116.558 bonds (distance) P-C4' energy: -99.437 flat angles C4'-P-C4' energy: -122.417 flat angles P-C4'-P energy: -69.884 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 20.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1200.254731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.254731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.516006 (E_RNA) where: Base-Base interactions energy: -795.364 where: short stacking energy: -320.422 Base-Backbone interact. energy: -2.474 local terms energy: -417.677736 where: bonds (distance) C4'-P energy: -94.583 bonds (distance) P-C4' energy: -84.078 flat angles C4'-P-C4' energy: -106.485 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: 15.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2341.717043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.717043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.757848 (E_RNA) where: Base-Base interactions energy: -1578.700 where: short stacking energy: -693.194 Base-Backbone interact. energy: -1.912 local terms energy: -762.145098 where: bonds (distance) C4'-P energy: -132.314 bonds (distance) P-C4' energy: -135.425 flat angles C4'-P-C4' energy: -168.664 flat angles P-C4'-P energy: -121.163 tors. eta vs tors. theta energy: -204.579 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2305.973818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.973818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.155599 (E_RNA) where: Base-Base interactions energy: -1577.187 where: short stacking energy: -675.851 Base-Backbone interact. energy: -4.204 local terms energy: -732.764764 where: bonds (distance) C4'-P energy: -129.173 bonds (distance) P-C4' energy: -145.438 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -98.540 tors. eta vs tors. theta energy: -207.361 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2177.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.897343 (E_RNA) where: Base-Base interactions energy: -1478.801 where: short stacking energy: -605.807 Base-Backbone interact. energy: -3.722 local terms energy: -697.374936 where: bonds (distance) C4'-P energy: -133.002 bonds (distance) P-C4' energy: -129.550 flat angles C4'-P-C4' energy: -148.682 flat angles P-C4'-P energy: -103.035 tors. eta vs tors. theta energy: -183.107 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2007.918152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.918152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.881541 (E_RNA) where: Base-Base interactions energy: -1395.305 where: short stacking energy: -565.067 Base-Backbone interact. energy: 7.450 local terms energy: -631.026611 where: bonds (distance) C4'-P energy: -128.784 bonds (distance) P-C4' energy: -114.139 flat angles C4'-P-C4' energy: -144.881 flat angles P-C4'-P energy: -89.526 tors. eta vs tors. theta energy: -153.697 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1815.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.134812 (E_RNA) where: Base-Base interactions energy: -1256.872 where: short stacking energy: -538.416 Base-Backbone interact. energy: 0.518 local terms energy: -560.780478 where: bonds (distance) C4'-P energy: -115.129 bonds (distance) P-C4' energy: -113.587 flat angles C4'-P-C4' energy: -116.558 flat angles P-C4'-P energy: -74.181 tors. eta vs tors. theta energy: -141.326 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1750.609379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.609379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.985916 (E_RNA) where: Base-Base interactions energy: -1193.310 where: short stacking energy: -500.244 Base-Backbone interact. energy: -3.982 local terms energy: -560.694720 where: bonds (distance) C4'-P energy: -119.834 bonds (distance) P-C4' energy: -121.114 flat angles C4'-P-C4' energy: -120.789 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -133.336 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1628.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.484769 (E_RNA) where: Base-Base interactions energy: -1060.039 where: short stacking energy: -465.870 Base-Backbone interact. energy: -0.526 local terms energy: -570.920638 where: bonds (distance) C4'-P energy: -118.355 bonds (distance) P-C4' energy: -126.798 flat angles C4'-P-C4' energy: -134.318 flat angles P-C4'-P energy: -78.398 tors. eta vs tors. theta energy: -113.051 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1510.135730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.135730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.361435 (E_RNA) where: Base-Base interactions energy: -988.221 where: short stacking energy: -428.819 Base-Backbone interact. energy: 4.407 local terms energy: -532.547712 where: bonds (distance) C4'-P energy: -114.164 bonds (distance) P-C4' energy: -105.906 flat angles C4'-P-C4' energy: -110.799 flat angles P-C4'-P energy: -93.780 tors. eta vs tors. theta energy: -107.898 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1381.295531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.295531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.886916 (E_RNA) where: Base-Base interactions energy: -933.497 where: short stacking energy: -390.315 Base-Backbone interact. energy: 1.912 local terms energy: -459.302406 where: bonds (distance) C4'-P energy: -98.650 bonds (distance) P-C4' energy: -108.181 flat angles C4'-P-C4' energy: -112.955 flat angles P-C4'-P energy: -65.208 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1201.709769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.709769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.421263 (E_RNA) where: Base-Base interactions energy: -771.698 where: short stacking energy: -318.459 Base-Backbone interact. energy: 3.269 local terms energy: -456.992696 where: bonds (distance) C4'-P energy: -111.793 bonds (distance) P-C4' energy: -119.847 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -66.001 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 23.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2360.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.216122 (E_RNA) where: Base-Base interactions energy: -1618.780 where: short stacking energy: -699.080 Base-Backbone interact. energy: -5.424 local terms energy: -741.012505 where: bonds (distance) C4'-P energy: -127.428 bonds (distance) P-C4' energy: -128.795 flat angles C4'-P-C4' energy: -154.597 flat angles P-C4'-P energy: -109.501 tors. eta vs tors. theta energy: -220.692 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2279.758617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.758617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.969607 (E_RNA) where: Base-Base interactions energy: -1535.123 where: short stacking energy: -644.239 Base-Backbone interact. energy: -3.194 local terms energy: -743.652728 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -145.845 flat angles C4'-P-C4' energy: -164.132 flat angles P-C4'-P energy: -106.434 tors. eta vs tors. theta energy: -205.642 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2203.130767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.130767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.993242 (E_RNA) where: Base-Base interactions energy: -1525.843 where: short stacking energy: -627.192 Base-Backbone interact. energy: -1.703 local terms energy: -677.447273 where: bonds (distance) C4'-P energy: -107.899 bonds (distance) P-C4' energy: -135.810 flat angles C4'-P-C4' energy: -145.729 flat angles P-C4'-P energy: -91.703 tors. eta vs tors. theta energy: -196.306 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2034.890230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.890230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.009317 (E_RNA) where: Base-Base interactions energy: -1401.019 where: short stacking energy: -594.224 Base-Backbone interact. energy: -2.437 local terms energy: -641.553501 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -124.725 flat angles C4'-P-C4' energy: -151.751 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -162.903 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1834.779046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.779046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.741107 (E_RNA) where: Base-Base interactions energy: -1224.318 where: short stacking energy: -524.115 Base-Backbone interact. energy: -3.853 local terms energy: -614.569928 where: bonds (distance) C4'-P energy: -130.907 bonds (distance) P-C4' energy: -134.126 flat angles C4'-P-C4' energy: -128.669 flat angles P-C4'-P energy: -78.990 tors. eta vs tors. theta energy: -141.878 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1774.331564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.555410 (E_RNA) where: Base-Base interactions energy: -1177.301 where: short stacking energy: -514.375 Base-Backbone interact. energy: -1.000 local terms energy: -598.254442 where: bonds (distance) C4'-P energy: -110.874 bonds (distance) P-C4' energy: -118.973 flat angles C4'-P-C4' energy: -133.888 flat angles P-C4'-P energy: -90.157 tors. eta vs tors. theta energy: -144.361 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1600.089450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.089450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.603909 (E_RNA) where: Base-Base interactions energy: -1047.202 where: short stacking energy: -477.142 Base-Backbone interact. energy: -2.779 local terms energy: -554.623673 where: bonds (distance) C4'-P energy: -111.245 bonds (distance) P-C4' energy: -118.376 flat angles C4'-P-C4' energy: -126.554 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -113.114 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1513.979613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.979613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.336095 (E_RNA) where: Base-Base interactions energy: -1019.504 where: short stacking energy: -441.726 Base-Backbone interact. energy: -4.506 local terms energy: -495.325646 where: bonds (distance) C4'-P energy: -101.118 bonds (distance) P-C4' energy: -108.282 flat angles C4'-P-C4' energy: -116.501 flat angles P-C4'-P energy: -81.936 tors. eta vs tors. theta energy: -87.490 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1270.640951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.640951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.012435 (E_RNA) where: Base-Base interactions energy: -811.257 where: short stacking energy: -353.959 Base-Backbone interact. energy: -3.450 local terms energy: -473.305633 where: bonds (distance) C4'-P energy: -116.725 bonds (distance) P-C4' energy: -119.124 flat angles C4'-P-C4' energy: -107.411 flat angles P-C4'-P energy: -60.923 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 17.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1141.147981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.147981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.782068 (E_RNA) where: Base-Base interactions energy: -721.255 where: short stacking energy: -304.354 Base-Backbone interact. energy: 8.564 local terms energy: -449.091118 where: bonds (distance) C4'-P energy: -122.449 bonds (distance) P-C4' energy: -99.354 flat angles C4'-P-C4' energy: -118.657 flat angles P-C4'-P energy: -69.431 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 20.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2374.944490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.944490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.406269 (E_RNA) where: Base-Base interactions energy: -1621.796 where: short stacking energy: -700.797 Base-Backbone interact. energy: -2.096 local terms energy: -756.514075 where: bonds (distance) C4'-P energy: -135.927 bonds (distance) P-C4' energy: -135.386 flat angles C4'-P-C4' energy: -160.346 flat angles P-C4'-P energy: -106.684 tors. eta vs tors. theta energy: -218.172 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2283.614023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.614023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.230003 (E_RNA) where: Base-Base interactions energy: -1542.978 where: short stacking energy: -659.796 Base-Backbone interact. energy: 0.091 local terms energy: -742.343365 where: bonds (distance) C4'-P energy: -148.136 bonds (distance) P-C4' energy: -145.132 flat angles C4'-P-C4' energy: -150.142 flat angles P-C4'-P energy: -99.451 tors. eta vs tors. theta energy: -199.482 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2185.487951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.487951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.212340 (E_RNA) where: Base-Base interactions energy: -1471.788 where: short stacking energy: -622.379 Base-Backbone interact. energy: -1.132 local terms energy: -714.292060 where: bonds (distance) C4'-P energy: -124.529 bonds (distance) P-C4' energy: -129.659 flat angles C4'-P-C4' energy: -161.917 flat angles P-C4'-P energy: -106.344 tors. eta vs tors. theta energy: -191.843 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2040.508271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.508271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.953221 (E_RNA) where: Base-Base interactions energy: -1365.565 where: short stacking energy: -572.260 Base-Backbone interact. energy: -2.986 local terms energy: -683.402147 where: bonds (distance) C4'-P energy: -133.595 bonds (distance) P-C4' energy: -146.681 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -95.635 tors. eta vs tors. theta energy: -165.743 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1837.542782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.542782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.937559 (E_RNA) where: Base-Base interactions energy: -1267.292 where: short stacking energy: -490.659 Base-Backbone interact. energy: -2.820 local terms energy: -573.825581 where: bonds (distance) C4'-P energy: -109.381 bonds (distance) P-C4' energy: -125.981 flat angles C4'-P-C4' energy: -132.179 flat angles P-C4'-P energy: -78.601 tors. eta vs tors. theta energy: -127.684 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1752.223979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.223979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.331248 (E_RNA) where: Base-Base interactions energy: -1156.023 where: short stacking energy: -510.542 Base-Backbone interact. energy: -2.398 local terms energy: -595.910206 where: bonds (distance) C4'-P energy: -115.560 bonds (distance) P-C4' energy: -125.041 flat angles C4'-P-C4' energy: -124.370 flat angles P-C4'-P energy: -84.478 tors. eta vs tors. theta energy: -146.462 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1627.622695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.622695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.159594 (E_RNA) where: Base-Base interactions energy: -1041.187 where: short stacking energy: -479.063 Base-Backbone interact. energy: 0.767 local terms energy: -594.740134 where: bonds (distance) C4'-P energy: -123.304 bonds (distance) P-C4' energy: -135.494 flat angles C4'-P-C4' energy: -116.073 flat angles P-C4'-P energy: -82.953 tors. eta vs tors. theta energy: -136.916 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1518.676774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.676774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.129914 (E_RNA) where: Base-Base interactions energy: -966.097 where: short stacking energy: -406.428 Base-Backbone interact. energy: 0.473 local terms energy: -557.505375 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -117.085 flat angles C4'-P-C4' energy: -123.322 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1275.818528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.818528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.478200 (E_RNA) where: Base-Base interactions energy: -834.456 where: short stacking energy: -350.241 Base-Backbone interact. energy: -0.151 local terms energy: -459.871207 where: bonds (distance) C4'-P energy: -111.082 bonds (distance) P-C4' energy: -106.897 flat angles C4'-P-C4' energy: -107.563 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 18.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1091.473662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.473662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.999133 (E_RNA) where: Base-Base interactions energy: -687.513 where: short stacking energy: -285.385 Base-Backbone interact. energy: 1.672 local terms energy: -428.157766 where: bonds (distance) C4'-P energy: -99.862 bonds (distance) P-C4' energy: -125.887 flat angles C4'-P-C4' energy: -91.388 flat angles P-C4'-P energy: -65.471 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 22.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2359.436307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.436307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.226625 (E_RNA) where: Base-Base interactions energy: -1617.397 where: short stacking energy: -670.317 Base-Backbone interact. energy: -4.232 local terms energy: -742.597126 where: bonds (distance) C4'-P energy: -135.101 bonds (distance) P-C4' energy: -141.094 flat angles C4'-P-C4' energy: -169.788 flat angles P-C4'-P energy: -102.454 tors. eta vs tors. theta energy: -194.160 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2268.286245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.286245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.225204 (E_RNA) where: Base-Base interactions energy: -1553.577 where: short stacking energy: -664.236 Base-Backbone interact. energy: -2.771 local terms energy: -714.876742 where: bonds (distance) C4'-P energy: -138.527 bonds (distance) P-C4' energy: -104.637 flat angles C4'-P-C4' energy: -159.440 flat angles P-C4'-P energy: -113.123 tors. eta vs tors. theta energy: -199.150 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2204.961236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.961236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.694542 (E_RNA) where: Base-Base interactions energy: -1502.764 where: short stacking energy: -647.266 Base-Backbone interact. energy: -6.259 local terms energy: -697.671833 where: bonds (distance) C4'-P energy: -125.874 bonds (distance) P-C4' energy: -137.956 flat angles C4'-P-C4' energy: -147.392 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -198.389 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2029.207471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.207471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.410465 (E_RNA) where: Base-Base interactions energy: -1388.488 where: short stacking energy: -573.964 Base-Backbone interact. energy: -1.875 local terms energy: -647.047124 where: bonds (distance) C4'-P energy: -129.558 bonds (distance) P-C4' energy: -129.312 flat angles C4'-P-C4' energy: -146.131 flat angles P-C4'-P energy: -84.405 tors. eta vs tors. theta energy: -157.641 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1880.375325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.375325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.185986 (E_RNA) where: Base-Base interactions energy: -1258.062 where: short stacking energy: -512.989 Base-Backbone interact. energy: -2.854 local terms energy: -627.270112 where: bonds (distance) C4'-P energy: -126.032 bonds (distance) P-C4' energy: -139.617 flat angles C4'-P-C4' energy: -135.876 flat angles P-C4'-P energy: -87.577 tors. eta vs tors. theta energy: -138.168 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1713.256990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.256990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.097068 (E_RNA) where: Base-Base interactions energy: -1132.178 where: short stacking energy: -525.872 Base-Backbone interact. energy: 3.833 local terms energy: -587.751401 where: bonds (distance) C4'-P energy: -119.415 bonds (distance) P-C4' energy: -116.655 flat angles C4'-P-C4' energy: -124.712 flat angles P-C4'-P energy: -84.004 tors. eta vs tors. theta energy: -142.966 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1637.575054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.575054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.325508 (E_RNA) where: Base-Base interactions energy: -1051.149 where: short stacking energy: -469.255 Base-Backbone interact. energy: -2.148 local terms energy: -590.028212 where: bonds (distance) C4'-P energy: -122.141 bonds (distance) P-C4' energy: -125.537 flat angles C4'-P-C4' energy: -124.946 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -145.953 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1491.727224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.727224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.956887 (E_RNA) where: Base-Base interactions energy: -1013.700 where: short stacking energy: -433.081 Base-Backbone interact. energy: 1.650 local terms energy: -485.907162 where: bonds (distance) C4'-P energy: -113.286 bonds (distance) P-C4' energy: -107.293 flat angles C4'-P-C4' energy: -106.107 flat angles P-C4'-P energy: -75.285 tors. eta vs tors. theta energy: -83.936 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1225.420590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.420590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.447280 (E_RNA) where: Base-Base interactions energy: -775.618 where: short stacking energy: -338.528 Base-Backbone interact. energy: -5.001 local terms energy: -467.827954 where: bonds (distance) C4'-P energy: -100.118 bonds (distance) P-C4' energy: -114.779 flat angles C4'-P-C4' energy: -108.511 flat angles P-C4'-P energy: -73.220 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 23.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1193.327953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.327953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.044871 (E_RNA) where: Base-Base interactions energy: -785.667 where: short stacking energy: -341.854 Base-Backbone interact. energy: -1.914 local terms energy: -421.463644 where: bonds (distance) C4'-P energy: -95.225 bonds (distance) P-C4' energy: -103.833 flat angles C4'-P-C4' energy: -105.517 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2338.227465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.227465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.514941 (E_RNA) where: Base-Base interactions energy: -1565.775 where: short stacking energy: -683.024 Base-Backbone interact. energy: -4.915 local terms energy: -772.824299 where: bonds (distance) C4'-P energy: -139.525 bonds (distance) P-C4' energy: -153.960 flat angles C4'-P-C4' energy: -166.246 flat angles P-C4'-P energy: -106.455 tors. eta vs tors. theta energy: -206.638 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2237.855248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.855248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.493156 (E_RNA) where: Base-Base interactions energy: -1515.464 where: short stacking energy: -659.103 Base-Backbone interact. energy: -4.966 local terms energy: -720.063226 where: bonds (distance) C4'-P energy: -133.795 bonds (distance) P-C4' energy: -129.910 flat angles C4'-P-C4' energy: -151.625 flat angles P-C4'-P energy: -95.599 tors. eta vs tors. theta energy: -209.133 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2201.017137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.017137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.636998 (E_RNA) where: Base-Base interactions energy: -1482.530 where: short stacking energy: -622.490 Base-Backbone interact. energy: -5.343 local terms energy: -715.764833 where: bonds (distance) C4'-P energy: -140.065 bonds (distance) P-C4' energy: -124.394 flat angles C4'-P-C4' energy: -150.606 flat angles P-C4'-P energy: -101.594 tors. eta vs tors. theta energy: -199.105 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2030.373529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.373529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.853066 (E_RNA) where: Base-Base interactions energy: -1400.620 where: short stacking energy: -577.639 Base-Backbone interact. energy: -2.726 local terms energy: -634.507356 where: bonds (distance) C4'-P energy: -127.799 bonds (distance) P-C4' energy: -130.590 flat angles C4'-P-C4' energy: -143.573 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -164.156 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1876.921449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.831770 (E_RNA) where: Base-Base interactions energy: -1272.069 where: short stacking energy: -551.621 Base-Backbone interact. energy: -4.693 local terms energy: -612.070245 where: bonds (distance) C4'-P energy: -115.882 bonds (distance) P-C4' energy: -129.952 flat angles C4'-P-C4' energy: -136.631 flat angles P-C4'-P energy: -74.796 tors. eta vs tors. theta energy: -154.809 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1708.593595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.593595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.321436 (E_RNA) where: Base-Base interactions energy: -1124.087 where: short stacking energy: -486.799 Base-Backbone interact. energy: 4.064 local terms energy: -590.298043 where: bonds (distance) C4'-P energy: -115.371 bonds (distance) P-C4' energy: -120.180 flat angles C4'-P-C4' energy: -135.862 flat angles P-C4'-P energy: -87.813 tors. eta vs tors. theta energy: -131.072 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1628.482818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.482818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.282437 (E_RNA) where: Base-Base interactions energy: -1045.523 where: short stacking energy: -479.810 Base-Backbone interact. energy: -3.031 local terms energy: -589.729083 where: bonds (distance) C4'-P energy: -129.760 bonds (distance) P-C4' energy: -137.640 flat angles C4'-P-C4' energy: -136.102 flat angles P-C4'-P energy: -65.527 tors. eta vs tors. theta energy: -120.700 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1497.572568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.572568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.947809 (E_RNA) where: Base-Base interactions energy: -992.440 where: short stacking energy: -432.039 Base-Backbone interact. energy: 0.660 local terms energy: -509.167556 where: bonds (distance) C4'-P energy: -108.398 bonds (distance) P-C4' energy: -99.340 flat angles C4'-P-C4' energy: -125.693 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -109.962 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1256.765783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.765783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.379816 (E_RNA) where: Base-Base interactions energy: -806.280 where: short stacking energy: -326.697 Base-Backbone interact. energy: -5.777 local terms energy: -455.322806 where: bonds (distance) C4'-P energy: -110.585 bonds (distance) P-C4' energy: -110.386 flat angles C4'-P-C4' energy: -94.440 flat angles P-C4'-P energy: -77.810 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 10.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1196.124643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.124643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.807680 (E_RNA) where: Base-Base interactions energy: -765.730 where: short stacking energy: -304.399 Base-Backbone interact. energy: -4.446 local terms energy: -444.631966 where: bonds (distance) C4'-P energy: -79.829 bonds (distance) P-C4' energy: -122.516 flat angles C4'-P-C4' energy: -102.511 flat angles P-C4'-P energy: -76.495 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 18.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2375.794337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.794337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.417927 (E_RNA) where: Base-Base interactions energy: -1595.506 where: short stacking energy: -723.427 Base-Backbone interact. energy: -1.409 local terms energy: -784.502557 where: bonds (distance) C4'-P energy: -139.412 bonds (distance) P-C4' energy: -144.442 flat angles C4'-P-C4' energy: -167.752 flat angles P-C4'-P energy: -110.470 tors. eta vs tors. theta energy: -222.427 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2247.274123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.274123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.823694 (E_RNA) where: Base-Base interactions energy: -1535.376 where: short stacking energy: -664.803 Base-Backbone interact. energy: -5.196 local terms energy: -708.252077 where: bonds (distance) C4'-P energy: -142.807 bonds (distance) P-C4' energy: -127.976 flat angles C4'-P-C4' energy: -143.149 flat angles P-C4'-P energy: -96.989 tors. eta vs tors. theta energy: -197.330 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2211.954920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.954920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.162124 (E_RNA) where: Base-Base interactions energy: -1506.485 where: short stacking energy: -653.834 Base-Backbone interact. energy: -0.449 local terms energy: -706.227806 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -150.125 flat angles P-C4'-P energy: -97.079 tors. eta vs tors. theta energy: -195.981 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1985.904554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.904554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.734221 (E_RNA) where: Base-Base interactions energy: -1369.663 where: short stacking energy: -566.828 Base-Backbone interact. energy: 11.066 local terms energy: -638.137183 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -119.645 flat angles C4'-P-C4' energy: -141.579 flat angles P-C4'-P energy: -79.475 tors. eta vs tors. theta energy: -169.692 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1824.723848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.723848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.188466 (E_RNA) where: Base-Base interactions energy: -1224.093 where: short stacking energy: -510.972 Base-Backbone interact. energy: 2.913 local terms energy: -610.008961 where: bonds (distance) C4'-P energy: -127.196 bonds (distance) P-C4' energy: -116.680 flat angles C4'-P-C4' energy: -145.068 flat angles P-C4'-P energy: -87.424 tors. eta vs tors. theta energy: -133.642 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1726.354298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.354298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.408572 (E_RNA) where: Base-Base interactions energy: -1134.650 where: short stacking energy: -493.007 Base-Backbone interact. energy: -1.191 local terms energy: -592.567672 where: bonds (distance) C4'-P energy: -109.803 bonds (distance) P-C4' energy: -126.069 flat angles C4'-P-C4' energy: -144.011 flat angles P-C4'-P energy: -75.517 tors. eta vs tors. theta energy: -137.167 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1584.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.738513 (E_RNA) where: Base-Base interactions energy: -1047.011 where: short stacking energy: -434.411 Base-Backbone interact. energy: -1.097 local terms energy: -542.630049 where: bonds (distance) C4'-P energy: -100.773 bonds (distance) P-C4' energy: -137.862 flat angles C4'-P-C4' energy: -116.492 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -108.589 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1581.795135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.065493 (E_RNA) where: Base-Base interactions energy: -1029.211 where: short stacking energy: -463.004 Base-Backbone interact. energy: -0.712 local terms energy: -557.141928 where: bonds (distance) C4'-P energy: -111.549 bonds (distance) P-C4' energy: -131.600 flat angles C4'-P-C4' energy: -127.898 flat angles P-C4'-P energy: -67.040 tors. eta vs tors. theta energy: -119.055 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1238.228912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.228912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.449801 (E_RNA) where: Base-Base interactions energy: -821.578 where: short stacking energy: -349.716 Base-Backbone interact. energy: -1.764 local terms energy: -440.108016 where: bonds (distance) C4'-P energy: -93.006 bonds (distance) P-C4' energy: -107.435 flat angles C4'-P-C4' energy: -111.475 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 25.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1194.863687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.863687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.943871 (E_RNA) where: Base-Base interactions energy: -741.392 where: short stacking energy: -309.725 Base-Backbone interact. energy: 0.476 local terms energy: -475.027216 where: bonds (distance) C4'-P energy: -112.371 bonds (distance) P-C4' energy: -107.820 flat angles C4'-P-C4' energy: -122.186 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 21.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2332.383047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.383047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.950907 (E_RNA) where: Base-Base interactions energy: -1582.188 where: short stacking energy: -708.981 Base-Backbone interact. energy: -6.440 local terms energy: -750.323109 where: bonds (distance) C4'-P energy: -124.909 bonds (distance) P-C4' energy: -139.748 flat angles C4'-P-C4' energy: -154.502 flat angles P-C4'-P energy: -114.247 tors. eta vs tors. theta energy: -216.917 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2224.679249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.679249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.102901 (E_RNA) where: Base-Base interactions energy: -1467.976 where: short stacking energy: -641.879 Base-Backbone interact. energy: -4.326 local terms energy: -754.801615 where: bonds (distance) C4'-P energy: -141.720 bonds (distance) P-C4' energy: -156.388 flat angles C4'-P-C4' energy: -151.761 flat angles P-C4'-P energy: -103.502 tors. eta vs tors. theta energy: -201.430 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2205.772992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.772992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.026420 (E_RNA) where: Base-Base interactions energy: -1511.183 where: short stacking energy: -646.771 Base-Backbone interact. energy: -0.566 local terms energy: -695.278035 where: bonds (distance) C4'-P energy: -113.932 bonds (distance) P-C4' energy: -124.282 flat angles C4'-P-C4' energy: -148.863 flat angles P-C4'-P energy: -107.357 tors. eta vs tors. theta energy: -200.844 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1972.213520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.213520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.470580 (E_RNA) where: Base-Base interactions energy: -1326.758 where: short stacking energy: -576.412 Base-Backbone interact. energy: -1.677 local terms energy: -654.035990 where: bonds (distance) C4'-P energy: -129.287 bonds (distance) P-C4' energy: -123.416 flat angles C4'-P-C4' energy: -139.747 flat angles P-C4'-P energy: -94.870 tors. eta vs tors. theta energy: -166.716 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1857.686973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.686973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.191972 (E_RNA) where: Base-Base interactions energy: -1273.608 where: short stacking energy: -543.849 Base-Backbone interact. energy: -2.652 local terms energy: -590.932099 where: bonds (distance) C4'-P energy: -118.988 bonds (distance) P-C4' energy: -100.359 flat angles C4'-P-C4' energy: -144.652 flat angles P-C4'-P energy: -74.806 tors. eta vs tors. theta energy: -152.127 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1699.457907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.457907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.184543 (E_RNA) where: Base-Base interactions energy: -1106.368 where: short stacking energy: -461.569 Base-Backbone interact. energy: 5.119 local terms energy: -600.935858 where: bonds (distance) C4'-P energy: -128.049 bonds (distance) P-C4' energy: -133.769 flat angles C4'-P-C4' energy: -135.915 flat angles P-C4'-P energy: -75.295 tors. eta vs tors. theta energy: -127.908 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1543.281359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.281359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.659631 (E_RNA) where: Base-Base interactions energy: -1013.713 where: short stacking energy: -421.311 Base-Backbone interact. energy: -2.088 local terms energy: -529.859251 where: bonds (distance) C4'-P energy: -127.307 bonds (distance) P-C4' energy: -103.033 flat angles C4'-P-C4' energy: -127.284 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -101.698 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1563.405060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.405060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.925180 (E_RNA) where: Base-Base interactions energy: -1041.806 where: short stacking energy: -474.286 Base-Backbone interact. energy: -4.119 local terms energy: -521.000051 where: bonds (distance) C4'-P energy: -94.331 bonds (distance) P-C4' energy: -112.999 flat angles C4'-P-C4' energy: -128.331 flat angles P-C4'-P energy: -67.776 tors. eta vs tors. theta energy: -117.563 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1246.437381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.437381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.516769 (E_RNA) where: Base-Base interactions energy: -821.351 where: short stacking energy: -337.479 Base-Backbone interact. energy: 8.821 local terms energy: -443.986569 where: bonds (distance) C4'-P energy: -112.333 bonds (distance) P-C4' energy: -102.191 flat angles C4'-P-C4' energy: -99.944 flat angles P-C4'-P energy: -67.233 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1168.933734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.933734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.086478 (E_RNA) where: Base-Base interactions energy: -767.223 where: short stacking energy: -322.366 Base-Backbone interact. energy: 4.731 local terms energy: -424.593754 where: bonds (distance) C4'-P energy: -115.482 bonds (distance) P-C4' energy: -92.325 flat angles C4'-P-C4' energy: -116.625 flat angles P-C4'-P energy: -60.327 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 18.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2347.716737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.716737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.575335 (E_RNA) where: Base-Base interactions energy: -1580.693 where: short stacking energy: -686.726 Base-Backbone interact. energy: -0.925 local terms energy: -768.957281 where: bonds (distance) C4'-P energy: -128.292 bonds (distance) P-C4' energy: -148.028 flat angles C4'-P-C4' energy: -157.384 flat angles P-C4'-P energy: -113.490 tors. eta vs tors. theta energy: -221.763 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2216.633315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.633315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.553475 (E_RNA) where: Base-Base interactions energy: -1504.085 where: short stacking energy: -649.897 Base-Backbone interact. energy: -3.142 local terms energy: -712.326206 where: bonds (distance) C4'-P energy: -126.829 bonds (distance) P-C4' energy: -137.121 flat angles C4'-P-C4' energy: -151.612 flat angles P-C4'-P energy: -113.407 tors. eta vs tors. theta energy: -183.357 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2205.035563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.035563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.918752 (E_RNA) where: Base-Base interactions energy: -1492.607 where: short stacking energy: -644.593 Base-Backbone interact. energy: -1.251 local terms energy: -713.060481 where: bonds (distance) C4'-P energy: -132.311 bonds (distance) P-C4' energy: -130.017 flat angles C4'-P-C4' energy: -146.581 flat angles P-C4'-P energy: -116.247 tors. eta vs tors. theta energy: -187.904 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1994.949182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.949182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.166836 (E_RNA) where: Base-Base interactions energy: -1364.490 where: short stacking energy: -586.883 Base-Backbone interact. energy: -0.565 local terms energy: -640.112045 where: bonds (distance) C4'-P energy: -128.592 bonds (distance) P-C4' energy: -123.105 flat angles C4'-P-C4' energy: -140.750 flat angles P-C4'-P energy: -81.827 tors. eta vs tors. theta energy: -165.838 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1835.506277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.506277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.815495 (E_RNA) where: Base-Base interactions energy: -1239.420 where: short stacking energy: -537.908 Base-Backbone interact. energy: 0.474 local terms energy: -605.869099 where: bonds (distance) C4'-P energy: -122.082 bonds (distance) P-C4' energy: -136.409 flat angles C4'-P-C4' energy: -131.927 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -131.541 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1727.323151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.323151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.611773 (E_RNA) where: Base-Base interactions energy: -1144.309 where: short stacking energy: -485.120 Base-Backbone interact. energy: -2.673 local terms energy: -582.630253 where: bonds (distance) C4'-P energy: -108.479 bonds (distance) P-C4' energy: -134.540 flat angles C4'-P-C4' energy: -126.823 flat angles P-C4'-P energy: -78.365 tors. eta vs tors. theta energy: -134.423 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1639.389224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.389224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.737566 (E_RNA) where: Base-Base interactions energy: -1094.056 where: short stacking energy: -481.283 Base-Backbone interact. energy: -0.075 local terms energy: -547.607200 where: bonds (distance) C4'-P energy: -106.792 bonds (distance) P-C4' energy: -116.769 flat angles C4'-P-C4' energy: -118.422 flat angles P-C4'-P energy: -81.056 tors. eta vs tors. theta energy: -124.568 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1506.877666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.877666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.303285 (E_RNA) where: Base-Base interactions energy: -972.368 where: short stacking energy: -433.336 Base-Backbone interact. energy: 2.809 local terms energy: -540.743714 where: bonds (distance) C4'-P energy: -110.728 bonds (distance) P-C4' energy: -125.611 flat angles C4'-P-C4' energy: -116.832 flat angles P-C4'-P energy: -78.803 tors. eta vs tors. theta energy: -108.769 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1365.768490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.975408 (E_RNA) where: Base-Base interactions energy: -901.308 where: short stacking energy: -372.465 Base-Backbone interact. energy: 0.288 local terms energy: -473.955657 where: bonds (distance) C4'-P energy: -90.665 bonds (distance) P-C4' energy: -114.396 flat angles C4'-P-C4' energy: -113.485 flat angles P-C4'-P energy: -69.536 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1191.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.951013 (E_RNA) where: Base-Base interactions energy: -742.488 where: short stacking energy: -307.454 Base-Backbone interact. energy: -4.372 local terms energy: -466.090473 where: bonds (distance) C4'-P energy: -111.936 bonds (distance) P-C4' energy: -121.577 flat angles C4'-P-C4' energy: -105.970 flat angles P-C4'-P energy: -65.676 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: 21.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2335.033432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.033432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.676427 (E_RNA) where: Base-Base interactions energy: -1582.269 where: short stacking energy: -674.875 Base-Backbone interact. energy: -5.380 local terms energy: -755.027281 where: bonds (distance) C4'-P energy: -137.607 bonds (distance) P-C4' energy: -133.448 flat angles C4'-P-C4' energy: -159.557 flat angles P-C4'-P energy: -111.955 tors. eta vs tors. theta energy: -212.460 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2247.563960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.563960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.596290 (E_RNA) where: Base-Base interactions energy: -1532.494 where: short stacking energy: -649.137 Base-Backbone interact. energy: -4.540 local terms energy: -712.561709 where: bonds (distance) C4'-P energy: -147.698 bonds (distance) P-C4' energy: -117.074 flat angles C4'-P-C4' energy: -159.976 flat angles P-C4'-P energy: -103.434 tors. eta vs tors. theta energy: -184.379 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2161.591712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.591712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.864961 (E_RNA) where: Base-Base interactions energy: -1473.491 where: short stacking energy: -632.241 Base-Backbone interact. energy: -0.762 local terms energy: -688.611944 where: bonds (distance) C4'-P energy: -115.190 bonds (distance) P-C4' energy: -127.118 flat angles C4'-P-C4' energy: -153.059 flat angles P-C4'-P energy: -104.767 tors. eta vs tors. theta energy: -188.478 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1972.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.086448 (E_RNA) where: Base-Base interactions energy: -1353.043 where: short stacking energy: -590.853 Base-Backbone interact. energy: -0.599 local terms energy: -628.443712 where: bonds (distance) C4'-P energy: -128.462 bonds (distance) P-C4' energy: -127.027 flat angles C4'-P-C4' energy: -129.721 flat angles P-C4'-P energy: -88.359 tors. eta vs tors. theta energy: -154.875 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1842.487536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.487536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.861462 (E_RNA) where: Base-Base interactions energy: -1216.392 where: short stacking energy: -512.868 Base-Backbone interact. energy: -3.688 local terms energy: -632.781311 where: bonds (distance) C4'-P energy: -126.582 bonds (distance) P-C4' energy: -119.124 flat angles C4'-P-C4' energy: -141.483 flat angles P-C4'-P energy: -102.977 tors. eta vs tors. theta energy: -142.616 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1738.561781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.561781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.214578 (E_RNA) where: Base-Base interactions energy: -1163.759 where: short stacking energy: -516.711 Base-Backbone interact. energy: 0.744 local terms energy: -577.199453 where: bonds (distance) C4'-P energy: -98.398 bonds (distance) P-C4' energy: -120.057 flat angles C4'-P-C4' energy: -129.900 flat angles P-C4'-P energy: -89.283 tors. eta vs tors. theta energy: -139.561 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1625.434317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.434317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.482835 (E_RNA) where: Base-Base interactions energy: -1073.133 where: short stacking energy: -459.928 Base-Backbone interact. energy: -1.544 local terms energy: -553.805913 where: bonds (distance) C4'-P energy: -112.400 bonds (distance) P-C4' energy: -106.372 flat angles C4'-P-C4' energy: -124.810 flat angles P-C4'-P energy: -88.254 tors. eta vs tors. theta energy: -121.970 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1499.717993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.717993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.244636 (E_RNA) where: Base-Base interactions energy: -1002.982 where: short stacking energy: -443.905 Base-Backbone interact. energy: -1.090 local terms energy: -500.173444 where: bonds (distance) C4'-P energy: -94.197 bonds (distance) P-C4' energy: -115.006 flat angles C4'-P-C4' energy: -112.676 flat angles P-C4'-P energy: -69.202 tors. eta vs tors. theta energy: -109.093 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1321.180953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.180953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.755312 (E_RNA) where: Base-Base interactions energy: -862.852 where: short stacking energy: -358.416 Base-Backbone interact. energy: -1.225 local terms energy: -478.679192 where: bonds (distance) C4'-P energy: -112.163 bonds (distance) P-C4' energy: -113.792 flat angles C4'-P-C4' energy: -134.520 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 21.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1204.741316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.741316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.446161 (E_RNA) where: Base-Base interactions energy: -770.592 where: short stacking energy: -318.015 Base-Backbone interact. energy: -1.955 local terms energy: -445.899204 where: bonds (distance) C4'-P energy: -105.138 bonds (distance) P-C4' energy: -104.013 flat angles C4'-P-C4' energy: -105.050 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: 13.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2331.268981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.268981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.783306 (E_RNA) where: Base-Base interactions energy: -1571.010 where: short stacking energy: -661.375 Base-Backbone interact. energy: -4.486 local terms energy: -761.287199 where: bonds (distance) C4'-P energy: -143.331 bonds (distance) P-C4' energy: -144.295 flat angles C4'-P-C4' energy: -162.313 flat angles P-C4'-P energy: -100.090 tors. eta vs tors. theta energy: -211.258 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2239.147943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.147943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.390796 (E_RNA) where: Base-Base interactions energy: -1523.107 where: short stacking energy: -670.745 Base-Backbone interact. energy: -0.293 local terms energy: -717.990870 where: bonds (distance) C4'-P energy: -138.094 bonds (distance) P-C4' energy: -131.437 flat angles C4'-P-C4' energy: -154.502 flat angles P-C4'-P energy: -95.870 tors. eta vs tors. theta energy: -198.087 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2048.979661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.979661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.540160 (E_RNA) where: Base-Base interactions energy: -1384.725 where: short stacking energy: -562.586 Base-Backbone interact. energy: -4.683 local terms energy: -669.131431 where: bonds (distance) C4'-P energy: -126.159 bonds (distance) P-C4' energy: -141.038 flat angles C4'-P-C4' energy: -155.714 flat angles P-C4'-P energy: -87.919 tors. eta vs tors. theta energy: -158.301 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2085.963340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.963340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.801320 (E_RNA) where: Base-Base interactions energy: -1430.671 where: short stacking energy: -602.143 Base-Backbone interact. energy: -1.802 local terms energy: -655.328400 where: bonds (distance) C4'-P energy: -102.383 bonds (distance) P-C4' energy: -128.250 flat angles C4'-P-C4' energy: -141.913 flat angles P-C4'-P energy: -98.109 tors. eta vs tors. theta energy: -184.673 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1808.829818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.829818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.088831 (E_RNA) where: Base-Base interactions energy: -1218.928 where: short stacking energy: -503.074 Base-Backbone interact. energy: -2.073 local terms energy: -595.087846 where: bonds (distance) C4'-P energy: -103.825 bonds (distance) P-C4' energy: -130.573 flat angles C4'-P-C4' energy: -135.994 flat angles P-C4'-P energy: -84.618 tors. eta vs tors. theta energy: -140.078 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1740.358837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.358837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.141866 (E_RNA) where: Base-Base interactions energy: -1111.341 where: short stacking energy: -508.501 Base-Backbone interact. energy: 0.557 local terms energy: -632.358103 where: bonds (distance) C4'-P energy: -131.491 bonds (distance) P-C4' energy: -130.337 flat angles C4'-P-C4' energy: -135.294 flat angles P-C4'-P energy: -93.822 tors. eta vs tors. theta energy: -141.414 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1703.046997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.046997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.436720 (E_RNA) where: Base-Base interactions energy: -1156.853 where: short stacking energy: -494.866 Base-Backbone interact. energy: -2.485 local terms energy: -550.098828 where: bonds (distance) C4'-P energy: -113.573 bonds (distance) P-C4' energy: -109.587 flat angles C4'-P-C4' energy: -122.113 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -135.152 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1517.038803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.038803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.288821 (E_RNA) where: Base-Base interactions energy: -975.629 where: short stacking energy: -401.333 Base-Backbone interact. energy: -5.360 local terms energy: -539.299699 where: bonds (distance) C4'-P energy: -119.471 bonds (distance) P-C4' energy: -119.942 flat angles C4'-P-C4' energy: -112.981 flat angles P-C4'-P energy: -73.490 tors. eta vs tors. theta energy: -113.416 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1294.256835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.258558 (E_RNA) where: Base-Base interactions energy: -846.213 where: short stacking energy: -335.394 Base-Backbone interact. energy: 0.660 local terms energy: -461.705239 where: bonds (distance) C4'-P energy: -112.564 bonds (distance) P-C4' energy: -123.125 flat angles C4'-P-C4' energy: -92.866 flat angles P-C4'-P energy: -60.221 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1158.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.720763 (E_RNA) where: Base-Base interactions energy: -743.364 where: short stacking energy: -314.038 Base-Backbone interact. energy: 2.926 local terms energy: -435.282668 where: bonds (distance) C4'-P energy: -90.546 bonds (distance) P-C4' energy: -128.727 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -65.176 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 17.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2357.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.455340 (E_RNA) where: Base-Base interactions energy: -1589.950 where: short stacking energy: -703.554 Base-Backbone interact. energy: -0.936 local terms energy: -771.569444 where: bonds (distance) C4'-P energy: -152.535 bonds (distance) P-C4' energy: -137.862 flat angles C4'-P-C4' energy: -157.183 flat angles P-C4'-P energy: -108.106 tors. eta vs tors. theta energy: -215.883 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2252.822274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.822274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.315106 (E_RNA) where: Base-Base interactions energy: -1521.125 where: short stacking energy: -671.013 Base-Backbone interact. energy: 0.477 local terms energy: -734.667134 where: bonds (distance) C4'-P energy: -138.304 bonds (distance) P-C4' energy: -148.608 flat angles C4'-P-C4' energy: -151.354 flat angles P-C4'-P energy: -94.728 tors. eta vs tors. theta energy: -201.673 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2025.914876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.914876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.667729 (E_RNA) where: Base-Base interactions energy: -1399.946 where: short stacking energy: -575.593 Base-Backbone interact. energy: 3.522 local terms energy: -642.243509 where: bonds (distance) C4'-P energy: -122.047 bonds (distance) P-C4' energy: -134.142 flat angles C4'-P-C4' energy: -141.037 flat angles P-C4'-P energy: -98.425 tors. eta vs tors. theta energy: -146.593 Dist. restrs. and SS energy: 12.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2087.376201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.376201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.363206 (E_RNA) where: Base-Base interactions energy: -1412.533 where: short stacking energy: -601.707 Base-Backbone interact. energy: -1.714 local terms energy: -674.115671 where: bonds (distance) C4'-P energy: -126.923 bonds (distance) P-C4' energy: -134.003 flat angles C4'-P-C4' energy: -143.321 flat angles P-C4'-P energy: -89.205 tors. eta vs tors. theta energy: -180.664 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1875.057699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.057699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.589484 (E_RNA) where: Base-Base interactions energy: -1268.938 where: short stacking energy: -544.203 Base-Backbone interact. energy: -3.155 local terms energy: -612.495910 where: bonds (distance) C4'-P energy: -133.057 bonds (distance) P-C4' energy: -109.434 flat angles C4'-P-C4' energy: -144.957 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -135.644 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1704.545740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.545740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.421485 (E_RNA) where: Base-Base interactions energy: -1124.591 where: short stacking energy: -496.640 Base-Backbone interact. energy: 1.945 local terms energy: -587.775288 where: bonds (distance) C4'-P energy: -111.440 bonds (distance) P-C4' energy: -115.803 flat angles C4'-P-C4' energy: -122.892 flat angles P-C4'-P energy: -100.391 tors. eta vs tors. theta energy: -137.249 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1619.181601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.181601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.369690 (E_RNA) where: Base-Base interactions energy: -1066.212 where: short stacking energy: -480.808 Base-Backbone interact. energy: -2.065 local terms energy: -555.092517 where: bonds (distance) C4'-P energy: -115.194 bonds (distance) P-C4' energy: -88.371 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -125.515 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1502.809884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.809884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.100705 (E_RNA) where: Base-Base interactions energy: -957.179 where: short stacking energy: -399.235 Base-Backbone interact. energy: -0.323 local terms energy: -551.597810 where: bonds (distance) C4'-P energy: -129.086 bonds (distance) P-C4' energy: -117.539 flat angles C4'-P-C4' energy: -121.799 flat angles P-C4'-P energy: -76.169 tors. eta vs tors. theta energy: -107.004 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1267.885011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.925789 (E_RNA) where: Base-Base interactions energy: -819.393 where: short stacking energy: -344.084 Base-Backbone interact. energy: 0.109 local terms energy: -466.642016 where: bonds (distance) C4'-P energy: -112.030 bonds (distance) P-C4' energy: -110.800 flat angles C4'-P-C4' energy: -114.867 flat angles P-C4'-P energy: -56.952 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 18.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1226.219139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.219139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.876399 (E_RNA) where: Base-Base interactions energy: -768.606 where: short stacking energy: -336.707 Base-Backbone interact. energy: 1.667 local terms energy: -474.937430 where: bonds (distance) C4'-P energy: -98.495 bonds (distance) P-C4' energy: -102.619 flat angles C4'-P-C4' energy: -134.601 flat angles P-C4'-P energy: -72.400 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 15.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2369.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.349171 (E_RNA) where: Base-Base interactions energy: -1609.714 where: short stacking energy: -711.406 Base-Backbone interact. energy: -2.994 local terms energy: -762.640507 where: bonds (distance) C4'-P energy: -132.356 bonds (distance) P-C4' energy: -130.601 flat angles C4'-P-C4' energy: -157.744 flat angles P-C4'-P energy: -113.919 tors. eta vs tors. theta energy: -228.020 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2263.602761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.602761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.880430 (E_RNA) where: Base-Base interactions energy: -1520.195 where: short stacking energy: -654.380 Base-Backbone interact. energy: -5.857 local terms energy: -739.828410 where: bonds (distance) C4'-P energy: -135.838 bonds (distance) P-C4' energy: -139.736 flat angles C4'-P-C4' energy: -152.263 flat angles P-C4'-P energy: -108.203 tors. eta vs tors. theta energy: -203.787 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2149.821998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.821998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.457411 (E_RNA) where: Base-Base interactions energy: -1438.563 where: short stacking energy: -638.455 Base-Backbone interact. energy: -1.922 local terms energy: -710.972903 where: bonds (distance) C4'-P energy: -125.078 bonds (distance) P-C4' energy: -136.248 flat angles C4'-P-C4' energy: -147.031 flat angles P-C4'-P energy: -107.022 tors. eta vs tors. theta energy: -195.593 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1996.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.726692 (E_RNA) where: Base-Base interactions energy: -1371.331 where: short stacking energy: -568.664 Base-Backbone interact. energy: 2.155 local terms energy: -642.550806 where: bonds (distance) C4'-P energy: -130.312 bonds (distance) P-C4' energy: -129.624 flat angles C4'-P-C4' energy: -141.925 flat angles P-C4'-P energy: -77.125 tors. eta vs tors. theta energy: -163.564 Dist. restrs. and SS energy: 14.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1857.879043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.879043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.518754 (E_RNA) where: Base-Base interactions energy: -1244.021 where: short stacking energy: -509.519 Base-Backbone interact. energy: -1.240 local terms energy: -618.257565 where: bonds (distance) C4'-P energy: -109.227 bonds (distance) P-C4' energy: -134.791 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -89.266 tors. eta vs tors. theta energy: -146.078 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1674.363743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.363743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.762427 (E_RNA) where: Base-Base interactions energy: -1086.101 where: short stacking energy: -491.559 Base-Backbone interact. energy: -0.202 local terms energy: -591.459864 where: bonds (distance) C4'-P energy: -125.554 bonds (distance) P-C4' energy: -121.155 flat angles C4'-P-C4' energy: -131.424 flat angles P-C4'-P energy: -74.080 tors. eta vs tors. theta energy: -139.246 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1619.934868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.934868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.659678 (E_RNA) where: Base-Base interactions energy: -1043.583 where: short stacking energy: -471.036 Base-Backbone interact. energy: -0.803 local terms energy: -578.274533 where: bonds (distance) C4'-P energy: -105.099 bonds (distance) P-C4' energy: -125.510 flat angles C4'-P-C4' energy: -133.481 flat angles P-C4'-P energy: -87.443 tors. eta vs tors. theta energy: -126.742 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1491.084435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.084435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.012437 (E_RNA) where: Base-Base interactions energy: -1002.922 where: short stacking energy: -411.185 Base-Backbone interact. energy: 3.104 local terms energy: -494.193814 where: bonds (distance) C4'-P energy: -109.993 bonds (distance) P-C4' energy: -118.330 flat angles C4'-P-C4' energy: -115.027 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1304.199126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.199126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.705500 (E_RNA) where: Base-Base interactions energy: -838.276 where: short stacking energy: -368.447 Base-Backbone interact. energy: -1.273 local terms energy: -482.156282 where: bonds (distance) C4'-P energy: -97.785 bonds (distance) P-C4' energy: -115.916 flat angles C4'-P-C4' energy: -121.104 flat angles P-C4'-P energy: -64.295 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 17.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1205.439785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.439785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.674869 (E_RNA) where: Base-Base interactions energy: -750.861 where: short stacking energy: -326.246 Base-Backbone interact. energy: 4.231 local terms energy: -486.044519 where: bonds (distance) C4'-P energy: -111.505 bonds (distance) P-C4' energy: -130.538 flat angles C4'-P-C4' energy: -108.094 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 27.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2365.498240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.498240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.808936 (E_RNA) where: Base-Base interactions energy: -1584.936 where: short stacking energy: -716.228 Base-Backbone interact. energy: -4.996 local terms energy: -780.876156 where: bonds (distance) C4'-P energy: -136.670 bonds (distance) P-C4' energy: -150.083 flat angles C4'-P-C4' energy: -150.434 flat angles P-C4'-P energy: -113.010 tors. eta vs tors. theta energy: -230.680 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2304.034349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.183480 (E_RNA) where: Base-Base interactions energy: -1569.113 where: short stacking energy: -674.722 Base-Backbone interact. energy: -1.029 local terms energy: -736.042081 where: bonds (distance) C4'-P energy: -129.819 bonds (distance) P-C4' energy: -152.939 flat angles C4'-P-C4' energy: -140.808 flat angles P-C4'-P energy: -97.619 tors. eta vs tors. theta energy: -214.857 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2216.011398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.011398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.713214 (E_RNA) where: Base-Base interactions energy: -1520.091 where: short stacking energy: -675.010 Base-Backbone interact. energy: -6.382 local terms energy: -690.239415 where: bonds (distance) C4'-P energy: -119.198 bonds (distance) P-C4' energy: -129.374 flat angles C4'-P-C4' energy: -147.925 flat angles P-C4'-P energy: -94.723 tors. eta vs tors. theta energy: -199.020 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1989.575142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.575142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.117322 (E_RNA) where: Base-Base interactions energy: -1343.349 where: short stacking energy: -550.529 Base-Backbone interact. energy: 3.670 local terms energy: -666.438628 where: bonds (distance) C4'-P energy: -129.280 bonds (distance) P-C4' energy: -129.836 flat angles C4'-P-C4' energy: -143.720 flat angles P-C4'-P energy: -102.094 tors. eta vs tors. theta energy: -161.509 Dist. restrs. and SS energy: 16.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1880.477944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.477944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.901042 (E_RNA) where: Base-Base interactions energy: -1251.847 where: short stacking energy: -523.085 Base-Backbone interact. energy: -1.409 local terms energy: -628.644494 where: bonds (distance) C4'-P energy: -121.346 bonds (distance) P-C4' energy: -138.274 flat angles C4'-P-C4' energy: -139.685 flat angles P-C4'-P energy: -80.438 tors. eta vs tors. theta energy: -148.902 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1697.320368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.320368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.509754 (E_RNA) where: Base-Base interactions energy: -1103.382 where: short stacking energy: -485.234 Base-Backbone interact. energy: -1.183 local terms energy: -593.944939 where: bonds (distance) C4'-P energy: -125.931 bonds (distance) P-C4' energy: -122.234 flat angles C4'-P-C4' energy: -139.348 flat angles P-C4'-P energy: -70.210 tors. eta vs tors. theta energy: -136.223 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1610.403040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.403040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.561853 (E_RNA) where: Base-Base interactions energy: -1041.940 where: short stacking energy: -467.816 Base-Backbone interact. energy: 3.882 local terms energy: -577.504362 where: bonds (distance) C4'-P energy: -120.970 bonds (distance) P-C4' energy: -122.995 flat angles C4'-P-C4' energy: -122.325 flat angles P-C4'-P energy: -77.796 tors. eta vs tors. theta energy: -133.419 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1494.169572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.335646 (E_RNA) where: Base-Base interactions energy: -987.602 where: short stacking energy: -409.870 Base-Backbone interact. energy: 1.053 local terms energy: -509.785834 where: bonds (distance) C4'-P energy: -118.658 bonds (distance) P-C4' energy: -136.280 flat angles C4'-P-C4' energy: -97.133 flat angles P-C4'-P energy: -70.488 tors. eta vs tors. theta energy: -87.228 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1313.432248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.432248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.941135 (E_RNA) where: Base-Base interactions energy: -836.474 where: short stacking energy: -341.414 Base-Backbone interact. energy: -4.379 local terms energy: -485.087529 where: bonds (distance) C4'-P energy: -95.571 bonds (distance) P-C4' energy: -122.809 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1219.383407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.383407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.248102 (E_RNA) where: Base-Base interactions energy: -783.891 where: short stacking energy: -342.485 Base-Backbone interact. energy: 4.774 local terms energy: -462.131031 where: bonds (distance) C4'-P energy: -94.187 bonds (distance) P-C4' energy: -104.574 flat angles C4'-P-C4' energy: -110.572 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: 21.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2340.123638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.123638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.937959 (E_RNA) where: Base-Base interactions energy: -1565.781 where: short stacking energy: -682.622 Base-Backbone interact. energy: -1.947 local terms energy: -777.210724 where: bonds (distance) C4'-P energy: -143.474 bonds (distance) P-C4' energy: -157.475 flat angles C4'-P-C4' energy: -154.294 flat angles P-C4'-P energy: -109.194 tors. eta vs tors. theta energy: -212.774 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2285.343843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.343843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.223083 (E_RNA) where: Base-Base interactions energy: -1564.098 where: short stacking energy: -664.731 Base-Backbone interact. energy: -4.514 local terms energy: -718.610538 where: bonds (distance) C4'-P energy: -117.763 bonds (distance) P-C4' energy: -139.466 flat angles C4'-P-C4' energy: -154.711 flat angles P-C4'-P energy: -103.665 tors. eta vs tors. theta energy: -203.006 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2167.408764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.408764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.818213 (E_RNA) where: Base-Base interactions energy: -1464.378 where: short stacking energy: -649.214 Base-Backbone interact. energy: -2.347 local terms energy: -703.093160 where: bonds (distance) C4'-P energy: -128.416 bonds (distance) P-C4' energy: -119.920 flat angles C4'-P-C4' energy: -147.326 flat angles P-C4'-P energy: -106.227 tors. eta vs tors. theta energy: -201.204 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1957.678599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.678599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.221054 (E_RNA) where: Base-Base interactions energy: -1359.992 where: short stacking energy: -566.608 Base-Backbone interact. energy: -2.917 local terms energy: -609.312180 where: bonds (distance) C4'-P energy: -108.272 bonds (distance) P-C4' energy: -138.680 flat angles C4'-P-C4' energy: -128.757 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -157.632 Dist. restrs. and SS energy: 14.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1946.826336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.826336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.155147 (E_RNA) where: Base-Base interactions energy: -1285.668 where: short stacking energy: -559.963 Base-Backbone interact. energy: -2.193 local terms energy: -660.293222 where: bonds (distance) C4'-P energy: -125.651 bonds (distance) P-C4' energy: -133.912 flat angles C4'-P-C4' energy: -143.869 flat angles P-C4'-P energy: -96.973 tors. eta vs tors. theta energy: -159.888 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1705.506687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.506687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.491678 (E_RNA) where: Base-Base interactions energy: -1128.550 where: short stacking energy: -467.461 Base-Backbone interact. energy: 1.165 local terms energy: -580.106963 where: bonds (distance) C4'-P energy: -111.511 bonds (distance) P-C4' energy: -127.405 flat angles C4'-P-C4' energy: -120.188 flat angles P-C4'-P energy: -90.805 tors. eta vs tors. theta energy: -130.198 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1558.758080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.758080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.601404 (E_RNA) where: Base-Base interactions energy: -1028.552 where: short stacking energy: -458.551 Base-Backbone interact. energy: 6.152 local terms energy: -542.202112 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -126.659 flat angles C4'-P-C4' energy: -107.135 flat angles P-C4'-P energy: -84.644 tors. eta vs tors. theta energy: -122.714 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1492.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.256820 (E_RNA) where: Base-Base interactions energy: -959.687 where: short stacking energy: -406.239 Base-Backbone interact. energy: -3.879 local terms energy: -532.690817 where: bonds (distance) C4'-P energy: -109.691 bonds (distance) P-C4' energy: -114.292 flat angles C4'-P-C4' energy: -128.033 flat angles P-C4'-P energy: -80.947 tors. eta vs tors. theta energy: -99.728 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1307.090950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.090950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.444146 (E_RNA) where: Base-Base interactions energy: -830.925 where: short stacking energy: -385.047 Base-Backbone interact. energy: -4.228 local terms energy: -484.291267 where: bonds (distance) C4'-P energy: -118.119 bonds (distance) P-C4' energy: -106.551 flat angles C4'-P-C4' energy: -109.204 flat angles P-C4'-P energy: -65.235 tors. eta vs tors. theta energy: -85.182 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1224.414950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.414950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.309412 (E_RNA) where: Base-Base interactions energy: -796.366 where: short stacking energy: -338.870 Base-Backbone interact. energy: 7.817 local terms energy: -454.760426 where: bonds (distance) C4'-P energy: -103.835 bonds (distance) P-C4' energy: -115.557 flat angles C4'-P-C4' energy: -106.115 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 18.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2325.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.120982 (E_RNA) where: Base-Base interactions energy: -1551.087 where: short stacking energy: -664.003 Base-Backbone interact. energy: -2.101 local terms energy: -777.932841 where: bonds (distance) C4'-P energy: -132.547 bonds (distance) P-C4' energy: -156.209 flat angles C4'-P-C4' energy: -165.326 flat angles P-C4'-P energy: -108.573 tors. eta vs tors. theta energy: -215.279 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2260.335167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.335167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.108302 (E_RNA) where: Base-Base interactions energy: -1505.935 where: short stacking energy: -645.854 Base-Backbone interact. energy: -2.285 local terms energy: -753.887953 where: bonds (distance) C4'-P energy: -130.608 bonds (distance) P-C4' energy: -152.055 flat angles C4'-P-C4' energy: -166.939 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -197.810 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2199.270317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.270317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.516817 (E_RNA) where: Base-Base interactions energy: -1470.312 where: short stacking energy: -637.277 Base-Backbone interact. energy: -3.032 local terms energy: -727.172998 where: bonds (distance) C4'-P energy: -142.092 bonds (distance) P-C4' energy: -128.914 flat angles C4'-P-C4' energy: -152.580 flat angles P-C4'-P energy: -110.476 tors. eta vs tors. theta energy: -193.110 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1930.444843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.444843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.383164 (E_RNA) where: Base-Base interactions energy: -1306.701 where: short stacking energy: -576.403 Base-Backbone interact. energy: 0.443 local terms energy: -647.125047 where: bonds (distance) C4'-P energy: -121.393 bonds (distance) P-C4' energy: -123.913 flat angles C4'-P-C4' energy: -141.447 flat angles P-C4'-P energy: -93.519 tors. eta vs tors. theta energy: -166.852 Dist. restrs. and SS energy: 22.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1909.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.115263 (E_RNA) where: Base-Base interactions energy: -1296.782 where: short stacking energy: -558.910 Base-Backbone interact. energy: -2.858 local terms energy: -611.476073 where: bonds (distance) C4'-P energy: -118.729 bonds (distance) P-C4' energy: -124.759 flat angles C4'-P-C4' energy: -124.502 flat angles P-C4'-P energy: -84.854 tors. eta vs tors. theta energy: -158.632 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1693.144464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.144464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.992754 (E_RNA) where: Base-Base interactions energy: -1125.572 where: short stacking energy: -471.448 Base-Backbone interact. energy: -6.401 local terms energy: -564.020043 where: bonds (distance) C4'-P energy: -127.790 bonds (distance) P-C4' energy: -106.312 flat angles C4'-P-C4' energy: -127.538 flat angles P-C4'-P energy: -87.109 tors. eta vs tors. theta energy: -115.270 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1591.507452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.507452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.836102 (E_RNA) where: Base-Base interactions energy: -1040.320 where: short stacking energy: -451.902 Base-Backbone interact. energy: -3.273 local terms energy: -550.242514 where: bonds (distance) C4'-P energy: -109.344 bonds (distance) P-C4' energy: -121.786 flat angles C4'-P-C4' energy: -113.638 flat angles P-C4'-P energy: -90.592 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1482.077406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.077406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.408584 (E_RNA) where: Base-Base interactions energy: -933.792 where: short stacking energy: -390.452 Base-Backbone interact. energy: -3.432 local terms energy: -553.183633 where: bonds (distance) C4'-P energy: -123.737 bonds (distance) P-C4' energy: -129.794 flat angles C4'-P-C4' energy: -127.794 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -109.297 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1264.769629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.484823 (E_RNA) where: Base-Base interactions energy: -839.075 where: short stacking energy: -329.339 Base-Backbone interact. energy: 1.733 local terms energy: -446.142145 where: bonds (distance) C4'-P energy: -120.777 bonds (distance) P-C4' energy: -101.768 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: 18.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1231.167606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.167606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.605662 (E_RNA) where: Base-Base interactions energy: -841.366 where: short stacking energy: -338.958 Base-Backbone interact. energy: 5.731 local terms energy: -409.971175 where: bonds (distance) C4'-P energy: -82.593 bonds (distance) P-C4' energy: -104.259 flat angles C4'-P-C4' energy: -103.326 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 14.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2334.073616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.073616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.337273 (E_RNA) where: Base-Base interactions energy: -1577.211 where: short stacking energy: -689.343 Base-Backbone interact. energy: -1.591 local terms energy: -759.534780 where: bonds (distance) C4'-P energy: -144.092 bonds (distance) P-C4' energy: -137.993 flat angles C4'-P-C4' energy: -153.882 flat angles P-C4'-P energy: -106.203 tors. eta vs tors. theta energy: -217.365 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2267.872858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.872858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.027066 (E_RNA) where: Base-Base interactions energy: -1535.089 where: short stacking energy: -662.520 Base-Backbone interact. energy: -3.191 local terms energy: -731.747152 where: bonds (distance) C4'-P energy: -137.307 bonds (distance) P-C4' energy: -132.924 flat angles C4'-P-C4' energy: -152.445 flat angles P-C4'-P energy: -110.669 tors. eta vs tors. theta energy: -198.402 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2211.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.636555 (E_RNA) where: Base-Base interactions energy: -1492.952 where: short stacking energy: -651.532 Base-Backbone interact. energy: -3.431 local terms energy: -717.254065 where: bonds (distance) C4'-P energy: -131.577 bonds (distance) P-C4' energy: -130.153 flat angles C4'-P-C4' energy: -149.287 flat angles P-C4'-P energy: -93.884 tors. eta vs tors. theta energy: -212.352 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1995.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.294277 (E_RNA) where: Base-Base interactions energy: -1346.387 where: short stacking energy: -584.023 Base-Backbone interact. energy: -3.869 local terms energy: -659.038350 where: bonds (distance) C4'-P energy: -124.048 bonds (distance) P-C4' energy: -131.852 flat angles C4'-P-C4' energy: -147.355 flat angles P-C4'-P energy: -99.053 tors. eta vs tors. theta energy: -156.730 Dist. restrs. and SS energy: 13.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1926.984478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.984478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.028977 (E_RNA) where: Base-Base interactions energy: -1313.674 where: short stacking energy: -549.463 Base-Backbone interact. energy: -1.902 local terms energy: -613.452825 where: bonds (distance) C4'-P energy: -120.214 bonds (distance) P-C4' energy: -122.687 flat angles C4'-P-C4' energy: -135.801 flat angles P-C4'-P energy: -93.573 tors. eta vs tors. theta energy: -141.178 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1679.882983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.249112 (E_RNA) where: Base-Base interactions energy: -1129.011 where: short stacking energy: -473.904 Base-Backbone interact. energy: -1.505 local terms energy: -551.733523 where: bonds (distance) C4'-P energy: -106.424 bonds (distance) P-C4' energy: -123.044 flat angles C4'-P-C4' energy: -121.796 flat angles P-C4'-P energy: -84.921 tors. eta vs tors. theta energy: -115.549 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1590.999974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.999974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.726732 (E_RNA) where: Base-Base interactions energy: -1021.594 where: short stacking energy: -430.024 Base-Backbone interact. energy: 7.706 local terms energy: -579.838864 where: bonds (distance) C4'-P energy: -123.690 bonds (distance) P-C4' energy: -117.636 flat angles C4'-P-C4' energy: -142.781 flat angles P-C4'-P energy: -91.312 tors. eta vs tors. theta energy: -104.420 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1426.161923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.161923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.072007 (E_RNA) where: Base-Base interactions energy: -917.865 where: short stacking energy: -404.818 Base-Backbone interact. energy: -1.855 local terms energy: -512.351715 where: bonds (distance) C4'-P energy: -92.832 bonds (distance) P-C4' energy: -109.702 flat angles C4'-P-C4' energy: -128.387 flat angles P-C4'-P energy: -88.931 tors. eta vs tors. theta energy: -92.500 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1296.836771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.836771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.163054 (E_RNA) where: Base-Base interactions energy: -824.533 where: short stacking energy: -345.815 Base-Backbone interact. energy: -0.699 local terms energy: -482.931153 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -119.418 flat angles C4'-P-C4' energy: -116.986 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1246.029539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.029539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.672846 (E_RNA) where: Base-Base interactions energy: -818.792 where: short stacking energy: -325.857 Base-Backbone interact. energy: 5.820 local terms energy: -452.700147 where: bonds (distance) C4'-P energy: -104.928 bonds (distance) P-C4' energy: -120.401 flat angles C4'-P-C4' energy: -104.365 flat angles P-C4'-P energy: -67.738 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 19.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2346.656916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.656916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.284596 (E_RNA) where: Base-Base interactions energy: -1584.379 where: short stacking energy: -693.614 Base-Backbone interact. energy: -4.267 local terms energy: -762.638951 where: bonds (distance) C4'-P energy: -140.229 bonds (distance) P-C4' energy: -147.134 flat angles C4'-P-C4' energy: -155.023 flat angles P-C4'-P energy: -106.537 tors. eta vs tors. theta energy: -213.716 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2276.458655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.458655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.261693 (E_RNA) where: Base-Base interactions energy: -1552.746 where: short stacking energy: -662.404 Base-Backbone interact. energy: -1.824 local terms energy: -723.691725 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -134.804 flat angles C4'-P-C4' energy: -158.938 flat angles P-C4'-P energy: -104.237 tors. eta vs tors. theta energy: -205.713 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2164.092055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.092055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.151648 (E_RNA) where: Base-Base interactions energy: -1453.921 where: short stacking energy: -618.053 Base-Backbone interact. energy: -0.044 local terms energy: -711.186649 where: bonds (distance) C4'-P energy: -140.498 bonds (distance) P-C4' energy: -125.463 flat angles C4'-P-C4' energy: -156.119 flat angles P-C4'-P energy: -94.107 tors. eta vs tors. theta energy: -195.000 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2022.303212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.303212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.958205 (E_RNA) where: Base-Base interactions energy: -1386.112 where: short stacking energy: -590.061 Base-Backbone interact. energy: -3.638 local terms energy: -634.207657 where: bonds (distance) C4'-P energy: -128.401 bonds (distance) P-C4' energy: -128.623 flat angles C4'-P-C4' energy: -137.419 flat angles P-C4'-P energy: -83.173 tors. eta vs tors. theta energy: -156.591 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1903.181950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.181950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.356329 (E_RNA) where: Base-Base interactions energy: -1335.839 where: short stacking energy: -563.229 Base-Backbone interact. energy: -2.684 local terms energy: -579.832844 where: bonds (distance) C4'-P energy: -117.452 bonds (distance) P-C4' energy: -101.597 flat angles C4'-P-C4' energy: -129.782 flat angles P-C4'-P energy: -74.287 tors. eta vs tors. theta energy: -156.715 Dist. restrs. and SS energy: 15.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1717.743517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.743517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.856607 (E_RNA) where: Base-Base interactions energy: -1121.789 where: short stacking energy: -471.237 Base-Backbone interact. energy: 1.516 local terms energy: -599.583258 where: bonds (distance) C4'-P energy: -127.538 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -123.079 flat angles P-C4'-P energy: -95.925 tors. eta vs tors. theta energy: -120.030 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1617.986380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.986380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.843084 (E_RNA) where: Base-Base interactions energy: -1051.959 where: short stacking energy: -470.643 Base-Backbone interact. energy: -2.464 local terms energy: -566.420080 where: bonds (distance) C4'-P energy: -120.192 bonds (distance) P-C4' energy: -111.371 flat angles C4'-P-C4' energy: -137.875 flat angles P-C4'-P energy: -89.675 tors. eta vs tors. theta energy: -107.307 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1462.801923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.801923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.085771 (E_RNA) where: Base-Base interactions energy: -899.538 where: short stacking energy: -421.880 Base-Backbone interact. energy: 1.732 local terms energy: -575.280544 where: bonds (distance) C4'-P energy: -138.282 bonds (distance) P-C4' energy: -115.530 flat angles C4'-P-C4' energy: -129.145 flat angles P-C4'-P energy: -71.767 tors. eta vs tors. theta energy: -120.557 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1322.981158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.981158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.255605 (E_RNA) where: Base-Base interactions energy: -843.267 where: short stacking energy: -360.820 Base-Backbone interact. energy: 0.892 local terms energy: -500.880052 where: bonds (distance) C4'-P energy: -114.172 bonds (distance) P-C4' energy: -126.122 flat angles C4'-P-C4' energy: -126.527 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 20.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1203.130747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.130747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.764941 (E_RNA) where: Base-Base interactions energy: -759.752 where: short stacking energy: -326.947 Base-Backbone interact. energy: -2.288 local terms energy: -468.724865 where: bonds (distance) C4'-P energy: -113.835 bonds (distance) P-C4' energy: -112.926 flat angles C4'-P-C4' energy: -100.428 flat angles P-C4'-P energy: -65.904 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: 27.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2333.843798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.843798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.253608 (E_RNA) where: Base-Base interactions energy: -1589.060 where: short stacking energy: -682.039 Base-Backbone interact. energy: -3.625 local terms energy: -746.568566 where: bonds (distance) C4'-P energy: -126.031 bonds (distance) P-C4' energy: -140.658 flat angles C4'-P-C4' energy: -154.162 flat angles P-C4'-P energy: -118.932 tors. eta vs tors. theta energy: -206.786 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2243.660776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.660776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.678510 (E_RNA) where: Base-Base interactions energy: -1529.537 where: short stacking energy: -670.597 Base-Backbone interact. energy: -2.785 local terms energy: -714.356972 where: bonds (distance) C4'-P energy: -111.335 bonds (distance) P-C4' energy: -133.066 flat angles C4'-P-C4' energy: -158.458 flat angles P-C4'-P energy: -106.715 tors. eta vs tors. theta energy: -204.782 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2190.507710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.507710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.415590 (E_RNA) where: Base-Base interactions energy: -1482.422 where: short stacking energy: -607.649 Base-Backbone interact. energy: -5.606 local terms energy: -704.387101 where: bonds (distance) C4'-P energy: -124.603 bonds (distance) P-C4' energy: -142.001 flat angles C4'-P-C4' energy: -142.577 flat angles P-C4'-P energy: -101.218 tors. eta vs tors. theta energy: -193.988 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1970.845267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.845267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.243488 (E_RNA) where: Base-Base interactions energy: -1333.147 where: short stacking energy: -535.531 Base-Backbone interact. energy: -3.512 local terms energy: -634.585072 where: bonds (distance) C4'-P energy: -121.024 bonds (distance) P-C4' energy: -137.071 flat angles C4'-P-C4' energy: -141.075 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -144.586 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1926.261435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.261435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.481359 (E_RNA) where: Base-Base interactions energy: -1300.151 where: short stacking energy: -551.173 Base-Backbone interact. energy: -2.023 local terms energy: -635.306950 where: bonds (distance) C4'-P energy: -126.834 bonds (distance) P-C4' energy: -116.766 flat angles C4'-P-C4' energy: -145.540 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -162.593 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1747.337759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.337759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.242649 (E_RNA) where: Base-Base interactions energy: -1158.473 where: short stacking energy: -501.440 Base-Backbone interact. energy: 0.120 local terms energy: -591.889686 where: bonds (distance) C4'-P energy: -103.746 bonds (distance) P-C4' energy: -129.983 flat angles C4'-P-C4' energy: -128.631 flat angles P-C4'-P energy: -93.310 tors. eta vs tors. theta energy: -136.220 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1551.163514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.163514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.523241 (E_RNA) where: Base-Base interactions energy: -1015.981 where: short stacking energy: -441.155 Base-Backbone interact. energy: -5.107 local terms energy: -535.435262 where: bonds (distance) C4'-P energy: -98.316 bonds (distance) P-C4' energy: -125.042 flat angles C4'-P-C4' energy: -126.574 flat angles P-C4'-P energy: -87.173 tors. eta vs tors. theta energy: -98.329 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1435.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.806038 (E_RNA) where: Base-Base interactions energy: -942.171 where: short stacking energy: -425.567 Base-Backbone interact. energy: 3.501 local terms energy: -508.136041 where: bonds (distance) C4'-P energy: -103.833 bonds (distance) P-C4' energy: -111.923 flat angles C4'-P-C4' energy: -124.441 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1367.265607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.265607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.881915 (E_RNA) where: Base-Base interactions energy: -883.004 where: short stacking energy: -377.309 Base-Backbone interact. energy: -2.267 local terms energy: -496.611173 where: bonds (distance) C4'-P energy: -115.800 bonds (distance) P-C4' energy: -109.212 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -65.635 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: 14.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1284.390310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.390310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.365842 (E_RNA) where: Base-Base interactions energy: -842.045 where: short stacking energy: -353.686 Base-Backbone interact. energy: -0.981 local terms energy: -461.339467 where: bonds (distance) C4'-P energy: -112.093 bonds (distance) P-C4' energy: -108.589 flat angles C4'-P-C4' energy: -108.253 flat angles P-C4'-P energy: -71.853 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 19.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2335.236121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.067596 (E_RNA) where: Base-Base interactions energy: -1590.298 where: short stacking energy: -674.597 Base-Backbone interact. energy: -1.614 local terms energy: -748.154816 where: bonds (distance) C4'-P energy: -144.427 bonds (distance) P-C4' energy: -144.039 flat angles C4'-P-C4' energy: -158.855 flat angles P-C4'-P energy: -100.042 tors. eta vs tors. theta energy: -200.791 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2257.086253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.086253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.985146 (E_RNA) where: Base-Base interactions energy: -1544.796 where: short stacking energy: -652.894 Base-Backbone interact. energy: -3.377 local terms energy: -710.812170 where: bonds (distance) C4'-P energy: -132.995 bonds (distance) P-C4' energy: -134.704 flat angles C4'-P-C4' energy: -153.752 flat angles P-C4'-P energy: -99.673 tors. eta vs tors. theta energy: -189.690 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2171.280143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.280143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.018764 (E_RNA) where: Base-Base interactions energy: -1496.735 where: short stacking energy: -619.835 Base-Backbone interact. energy: -4.798 local terms energy: -676.485289 where: bonds (distance) C4'-P energy: -126.557 bonds (distance) P-C4' energy: -114.898 flat angles C4'-P-C4' energy: -151.670 flat angles P-C4'-P energy: -97.183 tors. eta vs tors. theta energy: -186.177 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2016.972801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.972801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.619745 (E_RNA) where: Base-Base interactions energy: -1371.272 where: short stacking energy: -569.569 Base-Backbone interact. energy: -2.797 local terms energy: -644.550651 where: bonds (distance) C4'-P energy: -115.292 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -149.612 flat angles P-C4'-P energy: -88.648 tors. eta vs tors. theta energy: -150.135 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1906.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.468542 (E_RNA) where: Base-Base interactions energy: -1300.573 where: short stacking energy: -537.861 Base-Backbone interact. energy: -1.353 local terms energy: -616.542083 where: bonds (distance) C4'-P energy: -116.186 bonds (distance) P-C4' energy: -133.469 flat angles C4'-P-C4' energy: -147.726 flat angles P-C4'-P energy: -82.457 tors. eta vs tors. theta energy: -136.703 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1707.875678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.875678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.682640 (E_RNA) where: Base-Base interactions energy: -1129.432 where: short stacking energy: -492.669 Base-Backbone interact. energy: 3.944 local terms energy: -585.194406 where: bonds (distance) C4'-P energy: -129.149 bonds (distance) P-C4' energy: -107.979 flat angles C4'-P-C4' energy: -129.778 flat angles P-C4'-P energy: -91.464 tors. eta vs tors. theta energy: -126.825 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1601.003524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.003524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.416498 (E_RNA) where: Base-Base interactions energy: -1055.113 where: short stacking energy: -483.178 Base-Backbone interact. energy: -0.491 local terms energy: -549.812638 where: bonds (distance) C4'-P energy: -124.194 bonds (distance) P-C4' energy: -109.124 flat angles C4'-P-C4' energy: -127.327 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -114.137 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1518.206391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.206391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.511738 (E_RNA) where: Base-Base interactions energy: -968.538 where: short stacking energy: -413.892 Base-Backbone interact. energy: 1.784 local terms energy: -556.757601 where: bonds (distance) C4'-P energy: -102.691 bonds (distance) P-C4' energy: -126.305 flat angles C4'-P-C4' energy: -123.248 flat angles P-C4'-P energy: -90.543 tors. eta vs tors. theta energy: -113.970 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1322.524165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.524165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.322447 (E_RNA) where: Base-Base interactions energy: -860.087 where: short stacking energy: -384.308 Base-Backbone interact. energy: 2.658 local terms energy: -474.892748 where: bonds (distance) C4'-P energy: -98.691 bonds (distance) P-C4' energy: -122.769 flat angles C4'-P-C4' energy: -93.756 flat angles P-C4'-P energy: -70.572 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1319.810048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.810048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.872455 (E_RNA) where: Base-Base interactions energy: -840.955 where: short stacking energy: -378.971 Base-Backbone interact. energy: -1.657 local terms energy: -494.260670 where: bonds (distance) C4'-P energy: -102.710 bonds (distance) P-C4' energy: -108.059 flat angles C4'-P-C4' energy: -115.128 flat angles P-C4'-P energy: -87.189 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: 17.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2344.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.697945 (E_RNA) where: Base-Base interactions energy: -1601.289 where: short stacking energy: -691.878 Base-Backbone interact. energy: -2.837 local terms energy: -747.571943 where: bonds (distance) C4'-P energy: -128.403 bonds (distance) P-C4' energy: -142.355 flat angles C4'-P-C4' energy: -167.326 flat angles P-C4'-P energy: -99.932 tors. eta vs tors. theta energy: -209.557 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2237.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.975276 (E_RNA) where: Base-Base interactions energy: -1519.688 where: short stacking energy: -635.253 Base-Backbone interact. energy: -6.115 local terms energy: -717.172982 where: bonds (distance) C4'-P energy: -135.108 bonds (distance) P-C4' energy: -145.334 flat angles C4'-P-C4' energy: -149.814 flat angles P-C4'-P energy: -97.908 tors. eta vs tors. theta energy: -189.008 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2217.146607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.146607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.256946 (E_RNA) where: Base-Base interactions energy: -1502.727 where: short stacking energy: -619.633 Base-Backbone interact. energy: -6.540 local terms energy: -709.989127 where: bonds (distance) C4'-P energy: -139.086 bonds (distance) P-C4' energy: -127.107 flat angles C4'-P-C4' energy: -155.664 flat angles P-C4'-P energy: -108.920 tors. eta vs tors. theta energy: -179.211 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2000.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.087266 (E_RNA) where: Base-Base interactions energy: -1326.680 where: short stacking energy: -553.970 Base-Backbone interact. energy: -4.453 local terms energy: -670.954151 where: bonds (distance) C4'-P energy: -131.246 bonds (distance) P-C4' energy: -135.209 flat angles C4'-P-C4' energy: -143.688 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -166.242 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1884.233178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.233178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.046708 (E_RNA) where: Base-Base interactions energy: -1284.688 where: short stacking energy: -527.471 Base-Backbone interact. energy: -4.790 local terms energy: -605.568839 where: bonds (distance) C4'-P energy: -119.166 bonds (distance) P-C4' energy: -133.021 flat angles C4'-P-C4' energy: -128.446 flat angles P-C4'-P energy: -88.940 tors. eta vs tors. theta energy: -135.996 Dist. restrs. and SS energy: 10.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1681.839210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.839210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.731982 (E_RNA) where: Base-Base interactions energy: -1115.329 where: short stacking energy: -480.535 Base-Backbone interact. energy: -4.448 local terms energy: -565.955219 where: bonds (distance) C4'-P energy: -108.423 bonds (distance) P-C4' energy: -137.215 flat angles C4'-P-C4' energy: -128.632 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -121.059 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1605.283324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.283324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.659225 (E_RNA) where: Base-Base interactions energy: -1037.309 where: short stacking energy: -460.508 Base-Backbone interact. energy: -2.722 local terms energy: -568.628862 where: bonds (distance) C4'-P energy: -126.522 bonds (distance) P-C4' energy: -107.340 flat angles C4'-P-C4' energy: -130.606 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -115.951 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1478.256058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.256058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.473650 (E_RNA) where: Base-Base interactions energy: -920.286 where: short stacking energy: -419.925 Base-Backbone interact. energy: -1.221 local terms energy: -560.966736 where: bonds (distance) C4'-P energy: -140.820 bonds (distance) P-C4' energy: -108.917 flat angles C4'-P-C4' energy: -135.384 flat angles P-C4'-P energy: -79.923 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1311.536349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.536349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.664726 (E_RNA) where: Base-Base interactions energy: -854.732 where: short stacking energy: -356.658 Base-Backbone interact. energy: 2.513 local terms energy: -472.445552 where: bonds (distance) C4'-P energy: -100.857 bonds (distance) P-C4' energy: -96.813 flat angles C4'-P-C4' energy: -125.074 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 13.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1307.830276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.830276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.456285 (E_RNA) where: Base-Base interactions energy: -884.797 where: short stacking energy: -368.015 Base-Backbone interact. energy: 2.282 local terms energy: -433.941660 where: bonds (distance) C4'-P energy: -95.794 bonds (distance) P-C4' energy: -102.793 flat angles C4'-P-C4' energy: -93.423 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2343.269466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.269466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.977164 (E_RNA) where: Base-Base interactions energy: -1615.131 where: short stacking energy: -706.086 Base-Backbone interact. energy: -2.262 local terms energy: -732.584024 where: bonds (distance) C4'-P energy: -134.121 bonds (distance) P-C4' energy: -133.256 flat angles C4'-P-C4' energy: -147.795 flat angles P-C4'-P energy: -103.250 tors. eta vs tors. theta energy: -214.162 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2227.474270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.474270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.999785 (E_RNA) where: Base-Base interactions energy: -1531.849 where: short stacking energy: -661.265 Base-Backbone interact. energy: -5.790 local terms energy: -691.360085 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -130.654 flat angles C4'-P-C4' energy: -154.892 flat angles P-C4'-P energy: -91.898 tors. eta vs tors. theta energy: -190.461 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2189.493411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.493411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.659888 (E_RNA) where: Base-Base interactions energy: -1494.194 where: short stacking energy: -628.068 Base-Backbone interact. energy: -1.208 local terms energy: -696.258642 where: bonds (distance) C4'-P energy: -147.812 bonds (distance) P-C4' energy: -120.812 flat angles C4'-P-C4' energy: -164.157 flat angles P-C4'-P energy: -79.424 tors. eta vs tors. theta energy: -184.054 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2014.571578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.571578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.213192 (E_RNA) where: Base-Base interactions energy: -1364.582 where: short stacking energy: -567.591 Base-Backbone interact. energy: -2.168 local terms energy: -649.462838 where: bonds (distance) C4'-P energy: -128.496 bonds (distance) P-C4' energy: -129.989 flat angles C4'-P-C4' energy: -146.209 flat angles P-C4'-P energy: -76.495 tors. eta vs tors. theta energy: -168.275 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1890.741818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.741818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.289342 (E_RNA) where: Base-Base interactions energy: -1288.064 where: short stacking energy: -552.542 Base-Backbone interact. energy: -4.021 local terms energy: -612.203399 where: bonds (distance) C4'-P energy: -105.162 bonds (distance) P-C4' energy: -126.025 flat angles C4'-P-C4' energy: -146.239 flat angles P-C4'-P energy: -79.372 tors. eta vs tors. theta energy: -155.405 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1722.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.545357 (E_RNA) where: Base-Base interactions energy: -1117.095 where: short stacking energy: -471.396 Base-Backbone interact. energy: -3.573 local terms energy: -604.876739 where: bonds (distance) C4'-P energy: -120.121 bonds (distance) P-C4' energy: -119.177 flat angles C4'-P-C4' energy: -154.319 flat angles P-C4'-P energy: -78.844 tors. eta vs tors. theta energy: -132.416 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1617.067456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.067456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.794339 (E_RNA) where: Base-Base interactions energy: -1027.105 where: short stacking energy: -464.518 Base-Backbone interact. energy: 2.902 local terms energy: -595.590365 where: bonds (distance) C4'-P energy: -121.499 bonds (distance) P-C4' energy: -124.417 flat angles C4'-P-C4' energy: -140.860 flat angles P-C4'-P energy: -82.551 tors. eta vs tors. theta energy: -126.264 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1468.424983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.424983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.099034 (E_RNA) where: Base-Base interactions energy: -994.053 where: short stacking energy: -446.181 Base-Backbone interact. energy: -1.759 local terms energy: -479.286871 where: bonds (distance) C4'-P energy: -97.693 bonds (distance) P-C4' energy: -115.550 flat angles C4'-P-C4' energy: -99.752 flat angles P-C4'-P energy: -69.545 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1289.006016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.006016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.509073 (E_RNA) where: Base-Base interactions energy: -812.684 where: short stacking energy: -370.880 Base-Backbone interact. energy: -2.952 local terms energy: -487.873331 where: bonds (distance) C4'-P energy: -107.383 bonds (distance) P-C4' energy: -120.150 flat angles C4'-P-C4' energy: -117.567 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -79.291 Dist. restrs. and SS energy: 14.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1265.914114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.914114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.049237 (E_RNA) where: Base-Base interactions energy: -813.221 where: short stacking energy: -355.192 Base-Backbone interact. energy: 1.264 local terms energy: -471.092430 where: bonds (distance) C4'-P energy: -89.030 bonds (distance) P-C4' energy: -110.754 flat angles C4'-P-C4' energy: -120.408 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -83.498 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2336.488918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.488918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.881164 (E_RNA) where: Base-Base interactions energy: -1570.666 where: short stacking energy: -664.220 Base-Backbone interact. energy: -0.209 local terms energy: -771.006196 where: bonds (distance) C4'-P energy: -144.204 bonds (distance) P-C4' energy: -142.249 flat angles C4'-P-C4' energy: -158.865 flat angles P-C4'-P energy: -113.710 tors. eta vs tors. theta energy: -211.979 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2222.119529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.119529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.415585 (E_RNA) where: Base-Base interactions energy: -1520.511 where: short stacking energy: -644.873 Base-Backbone interact. energy: -2.439 local terms energy: -701.465529 where: bonds (distance) C4'-P energy: -137.574 bonds (distance) P-C4' energy: -125.000 flat angles C4'-P-C4' energy: -138.884 flat angles P-C4'-P energy: -113.672 tors. eta vs tors. theta energy: -186.335 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2199.350392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.350392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.832948 (E_RNA) where: Base-Base interactions energy: -1502.115 where: short stacking energy: -635.994 Base-Backbone interact. energy: -3.334 local terms energy: -696.383279 where: bonds (distance) C4'-P energy: -131.194 bonds (distance) P-C4' energy: -134.058 flat angles C4'-P-C4' energy: -148.866 flat angles P-C4'-P energy: -91.461 tors. eta vs tors. theta energy: -190.805 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2030.709650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.709650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.265893 (E_RNA) where: Base-Base interactions energy: -1363.015 where: short stacking energy: -565.244 Base-Backbone interact. energy: -5.473 local terms energy: -662.778029 where: bonds (distance) C4'-P energy: -128.488 bonds (distance) P-C4' energy: -140.530 flat angles C4'-P-C4' energy: -142.938 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -167.585 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1776.550101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.550101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.611307 (E_RNA) where: Base-Base interactions energy: -1192.020 where: short stacking energy: -529.339 Base-Backbone interact. energy: -2.419 local terms energy: -587.172509 where: bonds (distance) C4'-P energy: -113.360 bonds (distance) P-C4' energy: -127.521 flat angles C4'-P-C4' energy: -136.187 flat angles P-C4'-P energy: -73.491 tors. eta vs tors. theta energy: -136.614 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1755.522361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.522361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.853812 (E_RNA) where: Base-Base interactions energy: -1182.596 where: short stacking energy: -503.449 Base-Backbone interact. energy: -1.387 local terms energy: -592.870717 where: bonds (distance) C4'-P energy: -123.076 bonds (distance) P-C4' energy: -119.766 flat angles C4'-P-C4' energy: -119.534 flat angles P-C4'-P energy: -86.479 tors. eta vs tors. theta energy: -144.017 Dist. restrs. and SS energy: 21.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1661.341087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.341087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.566273 (E_RNA) where: Base-Base interactions energy: -1065.861 where: short stacking energy: -483.078 Base-Backbone interact. energy: 0.273 local terms energy: -598.977482 where: bonds (distance) C4'-P energy: -119.588 bonds (distance) P-C4' energy: -109.347 flat angles C4'-P-C4' energy: -139.094 flat angles P-C4'-P energy: -84.998 tors. eta vs tors. theta energy: -145.949 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1401.678237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.678237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.955501 (E_RNA) where: Base-Base interactions energy: -899.019 where: short stacking energy: -424.790 Base-Backbone interact. energy: 2.022 local terms energy: -512.958021 where: bonds (distance) C4'-P energy: -107.435 bonds (distance) P-C4' energy: -115.142 flat angles C4'-P-C4' energy: -116.072 flat angles P-C4'-P energy: -73.609 tors. eta vs tors. theta energy: -100.700 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1278.404540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.404540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.778237 (E_RNA) where: Base-Base interactions energy: -833.892 where: short stacking energy: -341.211 Base-Backbone interact. energy: 1.886 local terms energy: -464.772529 where: bonds (distance) C4'-P energy: -118.165 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -106.051 flat angles P-C4'-P energy: -58.998 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1240.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.633705 (E_RNA) where: Base-Base interactions energy: -799.581 where: short stacking energy: -334.863 Base-Backbone interact. energy: -6.245 local terms energy: -449.807475 where: bonds (distance) C4'-P energy: -98.932 bonds (distance) P-C4' energy: -117.931 flat angles C4'-P-C4' energy: -94.080 flat angles P-C4'-P energy: -59.303 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2335.752652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.752652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.889360 (E_RNA) where: Base-Base interactions energy: -1570.943 where: short stacking energy: -675.339 Base-Backbone interact. energy: -2.799 local terms energy: -769.147854 where: bonds (distance) C4'-P energy: -157.772 bonds (distance) P-C4' energy: -140.683 flat angles C4'-P-C4' energy: -162.684 flat angles P-C4'-P energy: -105.924 tors. eta vs tors. theta energy: -202.086 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2268.015737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.015737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.885941 (E_RNA) where: Base-Base interactions energy: -1538.979 where: short stacking energy: -661.928 Base-Backbone interact. energy: -5.063 local terms energy: -726.843051 where: bonds (distance) C4'-P energy: -146.774 bonds (distance) P-C4' energy: -134.098 flat angles C4'-P-C4' energy: -147.187 flat angles P-C4'-P energy: -91.161 tors. eta vs tors. theta energy: -207.623 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2211.142492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.142492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.702981 (E_RNA) where: Base-Base interactions energy: -1489.857 where: short stacking energy: -620.013 Base-Backbone interact. energy: -4.140 local terms energy: -718.706327 where: bonds (distance) C4'-P energy: -147.139 bonds (distance) P-C4' energy: -141.612 flat angles C4'-P-C4' energy: -145.491 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2024.388374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.388374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.485075 (E_RNA) where: Base-Base interactions energy: -1356.681 where: short stacking energy: -557.749 Base-Backbone interact. energy: -2.774 local terms energy: -666.030275 where: bonds (distance) C4'-P energy: -132.051 bonds (distance) P-C4' energy: -135.583 flat angles C4'-P-C4' energy: -145.653 flat angles P-C4'-P energy: -93.084 tors. eta vs tors. theta energy: -159.660 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1745.943527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.943527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.255684 (E_RNA) where: Base-Base interactions energy: -1170.051 where: short stacking energy: -497.831 Base-Backbone interact. energy: -2.528 local terms energy: -575.676827 where: bonds (distance) C4'-P energy: -121.690 bonds (distance) P-C4' energy: -127.379 flat angles C4'-P-C4' energy: -119.039 flat angles P-C4'-P energy: -87.540 tors. eta vs tors. theta energy: -120.028 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1768.075865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.075865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.837159 (E_RNA) where: Base-Base interactions energy: -1192.796 where: short stacking energy: -498.681 Base-Backbone interact. energy: -1.991 local terms energy: -583.049786 where: bonds (distance) C4'-P energy: -125.784 bonds (distance) P-C4' energy: -139.741 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -86.455 tors. eta vs tors. theta energy: -124.917 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1550.114991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.114991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.634544 (E_RNA) where: Base-Base interactions energy: -1030.019 where: short stacking energy: -433.275 Base-Backbone interact. energy: -0.953 local terms energy: -521.662551 where: bonds (distance) C4'-P energy: -118.898 bonds (distance) P-C4' energy: -119.928 flat angles C4'-P-C4' energy: -123.155 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1432.216710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.216710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.177708 (E_RNA) where: Base-Base interactions energy: -933.023 where: short stacking energy: -398.630 Base-Backbone interact. energy: 1.101 local terms energy: -505.255890 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -122.114 flat angles C4'-P-C4' energy: -120.468 flat angles P-C4'-P energy: -57.765 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1328.342146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.342146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.473770 (E_RNA) where: Base-Base interactions energy: -882.041 where: short stacking energy: -385.986 Base-Backbone interact. energy: -1.685 local terms energy: -460.747552 where: bonds (distance) C4'-P energy: -111.849 bonds (distance) P-C4' energy: -103.900 flat angles C4'-P-C4' energy: -105.832 flat angles P-C4'-P energy: -71.554 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 16.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1229.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.333279 (E_RNA) where: Base-Base interactions energy: -772.549 where: short stacking energy: -309.245 Base-Backbone interact. energy: 5.562 local terms energy: -477.346257 where: bonds (distance) C4'-P energy: -125.252 bonds (distance) P-C4' energy: -117.373 flat angles C4'-P-C4' energy: -121.111 flat angles P-C4'-P energy: -59.426 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 15.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2343.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.546275 (E_RNA) where: Base-Base interactions energy: -1603.275 where: short stacking energy: -677.617 Base-Backbone interact. energy: -4.635 local terms energy: -739.636055 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -124.291 flat angles C4'-P-C4' energy: -152.869 flat angles P-C4'-P energy: -111.439 tors. eta vs tors. theta energy: -211.178 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2271.950489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.950489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.488328 (E_RNA) where: Base-Base interactions energy: -1534.652 where: short stacking energy: -641.210 Base-Backbone interact. energy: -7.446 local terms energy: -731.390052 where: bonds (distance) C4'-P energy: -131.344 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -149.733 flat angles P-C4'-P energy: -102.817 tors. eta vs tors. theta energy: -203.722 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2207.866202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.866202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.342740 (E_RNA) where: Base-Base interactions energy: -1500.273 where: short stacking energy: -629.150 Base-Backbone interact. energy: -4.687 local terms energy: -705.382729 where: bonds (distance) C4'-P energy: -132.684 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -131.714 flat angles P-C4'-P energy: -98.247 tors. eta vs tors. theta energy: -207.490 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2026.444559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.444559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.827885 (E_RNA) where: Base-Base interactions energy: -1376.038 where: short stacking energy: -565.739 Base-Backbone interact. energy: -0.450 local terms energy: -651.339852 where: bonds (distance) C4'-P energy: -139.897 bonds (distance) P-C4' energy: -130.735 flat angles C4'-P-C4' energy: -131.224 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -157.293 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1837.676806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.676806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.648892 (E_RNA) where: Base-Base interactions energy: -1240.719 where: short stacking energy: -535.250 Base-Backbone interact. energy: -0.325 local terms energy: -608.604629 where: bonds (distance) C4'-P energy: -118.858 bonds (distance) P-C4' energy: -137.218 flat angles C4'-P-C4' energy: -127.443 flat angles P-C4'-P energy: -82.484 tors. eta vs tors. theta energy: -142.602 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1693.722219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.722219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.590129 (E_RNA) where: Base-Base interactions energy: -1126.204 where: short stacking energy: -495.746 Base-Backbone interact. energy: -4.402 local terms energy: -564.984953 where: bonds (distance) C4'-P energy: -107.134 bonds (distance) P-C4' energy: -117.757 flat angles C4'-P-C4' energy: -130.568 flat angles P-C4'-P energy: -91.140 tors. eta vs tors. theta energy: -118.385 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1642.468196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.468196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.020567 (E_RNA) where: Base-Base interactions energy: -1044.660 where: short stacking energy: -471.383 Base-Backbone interact. energy: -4.594 local terms energy: -595.766019 where: bonds (distance) C4'-P energy: -109.693 bonds (distance) P-C4' energy: -129.101 flat angles C4'-P-C4' energy: -140.016 flat angles P-C4'-P energy: -87.197 tors. eta vs tors. theta energy: -129.759 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1478.065583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.065583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.127965 (E_RNA) where: Base-Base interactions energy: -955.937 where: short stacking energy: -427.714 Base-Backbone interact. energy: -6.077 local terms energy: -522.114372 where: bonds (distance) C4'-P energy: -100.517 bonds (distance) P-C4' energy: -115.721 flat angles C4'-P-C4' energy: -121.596 flat angles P-C4'-P energy: -87.354 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1307.467136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.467136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.140005 (E_RNA) where: Base-Base interactions energy: -866.097 where: short stacking energy: -385.835 Base-Backbone interact. energy: -3.429 local terms energy: -455.614218 where: bonds (distance) C4'-P energy: -82.999 bonds (distance) P-C4' energy: -115.237 flat angles C4'-P-C4' energy: -122.015 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 17.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1239.786223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.786223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.156109 (E_RNA) where: Base-Base interactions energy: -819.700 where: short stacking energy: -335.796 Base-Backbone interact. energy: 2.917 local terms energy: -435.373113 where: bonds (distance) C4'-P energy: -100.204 bonds (distance) P-C4' energy: -119.669 flat angles C4'-P-C4' energy: -105.931 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2326.922430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.922430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.585674 (E_RNA) where: Base-Base interactions energy: -1558.642 where: short stacking energy: -661.601 Base-Backbone interact. energy: -3.189 local terms energy: -769.755157 where: bonds (distance) C4'-P energy: -141.833 bonds (distance) P-C4' energy: -149.492 flat angles C4'-P-C4' energy: -164.670 flat angles P-C4'-P energy: -108.184 tors. eta vs tors. theta energy: -205.575 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2243.711941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.711941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.891025 (E_RNA) where: Base-Base interactions energy: -1509.037 where: short stacking energy: -635.339 Base-Backbone interact. energy: -3.109 local terms energy: -734.744873 where: bonds (distance) C4'-P energy: -129.976 bonds (distance) P-C4' energy: -128.864 flat angles C4'-P-C4' energy: -162.830 flat angles P-C4'-P energy: -107.504 tors. eta vs tors. theta energy: -205.571 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2194.758370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.758370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.779982 (E_RNA) where: Base-Base interactions energy: -1499.156 where: short stacking energy: -630.749 Base-Backbone interact. energy: -1.785 local terms energy: -695.839237 where: bonds (distance) C4'-P energy: -132.547 bonds (distance) P-C4' energy: -128.200 flat angles C4'-P-C4' energy: -137.499 flat angles P-C4'-P energy: -101.856 tors. eta vs tors. theta energy: -195.738 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2018.639815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.639815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.026640 (E_RNA) where: Base-Base interactions energy: -1362.314 where: short stacking energy: -575.133 Base-Backbone interact. energy: -2.943 local terms energy: -655.769753 where: bonds (distance) C4'-P energy: -120.043 bonds (distance) P-C4' energy: -124.133 flat angles C4'-P-C4' energy: -151.224 flat angles P-C4'-P energy: -89.573 tors. eta vs tors. theta energy: -170.795 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1799.482351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.482351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.210599 (E_RNA) where: Base-Base interactions energy: -1227.475 where: short stacking energy: -505.496 Base-Backbone interact. energy: -1.068 local terms energy: -582.667808 where: bonds (distance) C4'-P energy: -117.547 bonds (distance) P-C4' energy: -131.294 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -78.522 tors. eta vs tors. theta energy: -127.440 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1710.551275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.551275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.096744 (E_RNA) where: Base-Base interactions energy: -1125.493 where: short stacking energy: -476.364 Base-Backbone interact. energy: 5.751 local terms energy: -592.354794 where: bonds (distance) C4'-P energy: -108.784 bonds (distance) P-C4' energy: -123.501 flat angles C4'-P-C4' energy: -143.214 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -128.199 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1623.819707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.819707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.821774 (E_RNA) where: Base-Base interactions energy: -1081.349 where: short stacking energy: -464.371 Base-Backbone interact. energy: -2.432 local terms energy: -543.041225 where: bonds (distance) C4'-P energy: -115.273 bonds (distance) P-C4' energy: -118.003 flat angles C4'-P-C4' energy: -122.824 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -128.002 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1402.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.900393 (E_RNA) where: Base-Base interactions energy: -877.655 where: short stacking energy: -388.621 Base-Backbone interact. energy: 2.145 local terms energy: -535.390563 where: bonds (distance) C4'-P energy: -112.316 bonds (distance) P-C4' energy: -108.690 flat angles C4'-P-C4' energy: -116.528 flat angles P-C4'-P energy: -89.777 tors. eta vs tors. theta energy: -108.080 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1320.787861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.787861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.179828 (E_RNA) where: Base-Base interactions energy: -865.648 where: short stacking energy: -378.626 Base-Backbone interact. energy: 0.641 local terms energy: -474.172870 where: bonds (distance) C4'-P energy: -127.358 bonds (distance) P-C4' energy: -121.137 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: 18.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1224.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.902721 (E_RNA) where: Base-Base interactions energy: -790.390 where: short stacking energy: -327.539 Base-Backbone interact. energy: -2.757 local terms energy: -447.755838 where: bonds (distance) C4'-P energy: -118.018 bonds (distance) P-C4' energy: -106.208 flat angles C4'-P-C4' energy: -106.550 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 16.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2333.874014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.874014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.968683 (E_RNA) where: Base-Base interactions energy: -1570.795 where: short stacking energy: -677.471 Base-Backbone interact. energy: -1.629 local terms energy: -769.545013 where: bonds (distance) C4'-P energy: -135.407 bonds (distance) P-C4' energy: -146.269 flat angles C4'-P-C4' energy: -154.210 flat angles P-C4'-P energy: -116.158 tors. eta vs tors. theta energy: -217.502 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2255.008942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.008942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.279067 (E_RNA) where: Base-Base interactions energy: -1549.671 where: short stacking energy: -641.446 Base-Backbone interact. energy: -3.518 local terms energy: -705.090213 where: bonds (distance) C4'-P energy: -127.757 bonds (distance) P-C4' energy: -124.428 flat angles C4'-P-C4' energy: -164.636 flat angles P-C4'-P energy: -92.292 tors. eta vs tors. theta energy: -195.977 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2244.726882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.219023 (E_RNA) where: Base-Base interactions energy: -1551.223 where: short stacking energy: -652.502 Base-Backbone interact. energy: -5.153 local terms energy: -691.843175 where: bonds (distance) C4'-P energy: -121.948 bonds (distance) P-C4' energy: -123.360 flat angles C4'-P-C4' energy: -148.471 flat angles P-C4'-P energy: -95.284 tors. eta vs tors. theta energy: -202.780 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2022.250408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.294946 (E_RNA) where: Base-Base interactions energy: -1389.557 where: short stacking energy: -571.205 Base-Backbone interact. energy: -4.942 local terms energy: -631.795659 where: bonds (distance) C4'-P energy: -105.681 bonds (distance) P-C4' energy: -130.101 flat angles C4'-P-C4' energy: -145.360 flat angles P-C4'-P energy: -85.449 tors. eta vs tors. theta energy: -165.205 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1809.379324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.480181 (E_RNA) where: Base-Base interactions energy: -1193.671 where: short stacking energy: -497.976 Base-Backbone interact. energy: 1.235 local terms energy: -625.044290 where: bonds (distance) C4'-P energy: -142.912 bonds (distance) P-C4' energy: -124.141 flat angles C4'-P-C4' energy: -147.775 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -156.055 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1752.865668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.865668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.567738 (E_RNA) where: Base-Base interactions energy: -1169.895 where: short stacking energy: -512.712 Base-Backbone interact. energy: 2.944 local terms energy: -588.616196 where: bonds (distance) C4'-P energy: -105.496 bonds (distance) P-C4' energy: -110.103 flat angles C4'-P-C4' energy: -127.957 flat angles P-C4'-P energy: -98.379 tors. eta vs tors. theta energy: -146.681 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1613.626495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.626495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.040298 (E_RNA) where: Base-Base interactions energy: -1037.881 where: short stacking energy: -452.840 Base-Backbone interact. energy: -3.691 local terms energy: -576.468096 where: bonds (distance) C4'-P energy: -124.170 bonds (distance) P-C4' energy: -120.766 flat angles C4'-P-C4' energy: -116.564 flat angles P-C4'-P energy: -81.073 tors. eta vs tors. theta energy: -133.895 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1517.829973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.829973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.224888 (E_RNA) where: Base-Base interactions energy: -1009.845 where: short stacking energy: -410.115 Base-Backbone interact. energy: 1.295 local terms energy: -515.674748 where: bonds (distance) C4'-P energy: -94.688 bonds (distance) P-C4' energy: -110.040 flat angles C4'-P-C4' energy: -125.469 flat angles P-C4'-P energy: -81.237 tors. eta vs tors. theta energy: -104.241 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1289.883793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.883793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.222764 (E_RNA) where: Base-Base interactions energy: -830.693 where: short stacking energy: -345.526 Base-Backbone interact. energy: -1.822 local terms energy: -469.708222 where: bonds (distance) C4'-P energy: -97.788 bonds (distance) P-C4' energy: -117.739 flat angles C4'-P-C4' energy: -107.295 flat angles P-C4'-P energy: -74.403 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: 12.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1230.460844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.460844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.678504 (E_RNA) where: Base-Base interactions energy: -814.408 where: short stacking energy: -335.353 Base-Backbone interact. energy: 2.704 local terms energy: -433.974799 where: bonds (distance) C4'-P energy: -115.307 bonds (distance) P-C4' energy: -92.625 flat angles C4'-P-C4' energy: -103.142 flat angles P-C4'-P energy: -71.638 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 15.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2361.309302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.309302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.552793 (E_RNA) where: Base-Base interactions energy: -1570.840 where: short stacking energy: -684.110 Base-Backbone interact. energy: -4.337 local terms energy: -791.375915 where: bonds (distance) C4'-P energy: -148.957 bonds (distance) P-C4' energy: -150.994 flat angles C4'-P-C4' energy: -166.006 flat angles P-C4'-P energy: -103.575 tors. eta vs tors. theta energy: -221.845 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2278.849341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.849341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.296831 (E_RNA) where: Base-Base interactions energy: -1541.881 where: short stacking energy: -628.318 Base-Backbone interact. energy: -2.298 local terms energy: -737.117888 where: bonds (distance) C4'-P energy: -134.099 bonds (distance) P-C4' energy: -152.176 flat angles C4'-P-C4' energy: -160.867 flat angles P-C4'-P energy: -90.296 tors. eta vs tors. theta energy: -199.679 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2273.198387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.198387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.712102 (E_RNA) where: Base-Base interactions energy: -1564.141 where: short stacking energy: -648.458 Base-Backbone interact. energy: -1.546 local terms energy: -711.025080 where: bonds (distance) C4'-P energy: -121.694 bonds (distance) P-C4' energy: -131.677 flat angles C4'-P-C4' energy: -154.611 flat angles P-C4'-P energy: -91.137 tors. eta vs tors. theta energy: -211.906 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2001.969759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.969759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.867084 (E_RNA) where: Base-Base interactions energy: -1326.586 where: short stacking energy: -570.341 Base-Backbone interact. energy: -4.959 local terms energy: -672.321773 where: bonds (distance) C4'-P energy: -147.108 bonds (distance) P-C4' energy: -141.009 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -87.525 tors. eta vs tors. theta energy: -154.272 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1837.418727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.418727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.378215 (E_RNA) where: Base-Base interactions energy: -1240.893 where: short stacking energy: -537.614 Base-Backbone interact. energy: -5.439 local terms energy: -602.046396 where: bonds (distance) C4'-P energy: -102.598 bonds (distance) P-C4' energy: -130.994 flat angles C4'-P-C4' energy: -135.736 flat angles P-C4'-P energy: -84.874 tors. eta vs tors. theta energy: -147.844 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1778.775195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.775195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.226067 (E_RNA) where: Base-Base interactions energy: -1190.072 where: short stacking energy: -519.532 Base-Backbone interact. energy: -1.122 local terms energy: -589.032023 where: bonds (distance) C4'-P energy: -102.927 bonds (distance) P-C4' energy: -129.946 flat angles C4'-P-C4' energy: -131.916 flat angles P-C4'-P energy: -81.151 tors. eta vs tors. theta energy: -143.092 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1604.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.926381 (E_RNA) where: Base-Base interactions energy: -1029.490 where: short stacking energy: -433.120 Base-Backbone interact. energy: -2.404 local terms energy: -575.032794 where: bonds (distance) C4'-P energy: -106.415 bonds (distance) P-C4' energy: -144.727 flat angles C4'-P-C4' energy: -126.264 flat angles P-C4'-P energy: -67.929 tors. eta vs tors. theta energy: -129.698 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1534.993878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.993878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.291023 (E_RNA) where: Base-Base interactions energy: -989.289 where: short stacking energy: -395.208 Base-Backbone interact. energy: 0.726 local terms energy: -555.727692 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -129.223 flat angles C4'-P-C4' energy: -135.248 flat angles P-C4'-P energy: -76.009 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1253.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.889602 (E_RNA) where: Base-Base interactions energy: -789.210 where: short stacking energy: -330.519 Base-Backbone interact. energy: 3.192 local terms energy: -486.871591 where: bonds (distance) C4'-P energy: -109.523 bonds (distance) P-C4' energy: -125.298 flat angles C4'-P-C4' energy: -121.804 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 18.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1312.951453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.951453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.464843 (E_RNA) where: Base-Base interactions energy: -877.802 where: short stacking energy: -362.389 Base-Backbone interact. energy: 0.689 local terms energy: -442.352154 where: bonds (distance) C4'-P energy: -103.240 bonds (distance) P-C4' energy: -91.577 flat angles C4'-P-C4' energy: -96.811 flat angles P-C4'-P energy: -71.195 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2363.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.878857 (E_RNA) where: Base-Base interactions energy: -1601.564 where: short stacking energy: -696.109 Base-Backbone interact. energy: -3.772 local terms energy: -763.542397 where: bonds (distance) C4'-P energy: -134.695 bonds (distance) P-C4' energy: -144.532 flat angles C4'-P-C4' energy: -156.293 flat angles P-C4'-P energy: -104.963 tors. eta vs tors. theta energy: -223.059 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2247.156789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.156789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.808696 (E_RNA) where: Base-Base interactions energy: -1514.986 where: short stacking energy: -630.384 Base-Backbone interact. energy: -2.802 local terms energy: -732.020902 where: bonds (distance) C4'-P energy: -127.528 bonds (distance) P-C4' energy: -148.470 flat angles C4'-P-C4' energy: -156.765 flat angles P-C4'-P energy: -103.834 tors. eta vs tors. theta energy: -195.423 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2269.911075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.911075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.561492 (E_RNA) where: Base-Base interactions energy: -1562.315 where: short stacking energy: -649.715 Base-Backbone interact. energy: -0.036 local terms energy: -711.210425 where: bonds (distance) C4'-P energy: -130.514 bonds (distance) P-C4' energy: -123.516 flat angles C4'-P-C4' energy: -148.811 flat angles P-C4'-P energy: -107.906 tors. eta vs tors. theta energy: -200.462 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2038.814477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.814477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.166123 (E_RNA) where: Base-Base interactions energy: -1365.022 where: short stacking energy: -565.233 Base-Backbone interact. energy: -6.985 local terms energy: -668.159576 where: bonds (distance) C4'-P energy: -115.739 bonds (distance) P-C4' energy: -147.834 flat angles C4'-P-C4' energy: -149.186 flat angles P-C4'-P energy: -102.905 tors. eta vs tors. theta energy: -152.495 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1892.071126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.071126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.804747 (E_RNA) where: Base-Base interactions energy: -1276.716 where: short stacking energy: -532.721 Base-Backbone interact. energy: -4.639 local terms energy: -623.450141 where: bonds (distance) C4'-P energy: -115.497 bonds (distance) P-C4' energy: -124.351 flat angles C4'-P-C4' energy: -143.630 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -149.580 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1765.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.022455 (E_RNA) where: Base-Base interactions energy: -1166.382 where: short stacking energy: -529.032 Base-Backbone interact. energy: -3.110 local terms energy: -598.530824 where: bonds (distance) C4'-P energy: -107.144 bonds (distance) P-C4' energy: -113.401 flat angles C4'-P-C4' energy: -134.806 flat angles P-C4'-P energy: -81.726 tors. eta vs tors. theta energy: -161.453 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1621.369003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.369003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.875831 (E_RNA) where: Base-Base interactions energy: -1034.875 where: short stacking energy: -462.647 Base-Backbone interact. energy: 7.458 local terms energy: -597.459004 where: bonds (distance) C4'-P energy: -109.948 bonds (distance) P-C4' energy: -127.556 flat angles C4'-P-C4' energy: -139.118 flat angles P-C4'-P energy: -86.925 tors. eta vs tors. theta energy: -133.912 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1505.286339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.876164 (E_RNA) where: Base-Base interactions energy: -994.346 where: short stacking energy: -429.532 Base-Backbone interact. energy: -0.565 local terms energy: -516.964745 where: bonds (distance) C4'-P energy: -98.090 bonds (distance) P-C4' energy: -111.747 flat angles C4'-P-C4' energy: -121.022 flat angles P-C4'-P energy: -83.697 tors. eta vs tors. theta energy: -102.408 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1338.447180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.447180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.704667 (E_RNA) where: Base-Base interactions energy: -876.693 where: short stacking energy: -358.850 Base-Backbone interact. energy: 0.761 local terms energy: -469.773405 where: bonds (distance) C4'-P energy: -104.054 bonds (distance) P-C4' energy: -122.161 flat angles C4'-P-C4' energy: -108.506 flat angles P-C4'-P energy: -65.090 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1231.169221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.169221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.989270 (E_RNA) where: Base-Base interactions energy: -797.784 where: short stacking energy: -347.885 Base-Backbone interact. energy: 2.902 local terms energy: -451.106976 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -113.148 flat angles C4'-P-C4' energy: -99.656 flat angles P-C4'-P energy: -70.998 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 14.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2345.527036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.527036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.024460 (E_RNA) where: Base-Base interactions energy: -1565.123 where: short stacking energy: -691.371 Base-Backbone interact. energy: -0.137 local terms energy: -787.764232 where: bonds (distance) C4'-P energy: -143.975 bonds (distance) P-C4' energy: -140.818 flat angles C4'-P-C4' energy: -167.326 flat angles P-C4'-P energy: -115.787 tors. eta vs tors. theta energy: -219.858 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2324.255353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.255353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.692991 (E_RNA) where: Base-Base interactions energy: -1586.549 where: short stacking energy: -677.368 Base-Backbone interact. energy: -6.774 local terms energy: -735.369667 where: bonds (distance) C4'-P energy: -128.363 bonds (distance) P-C4' energy: -147.199 flat angles C4'-P-C4' energy: -149.160 flat angles P-C4'-P energy: -90.974 tors. eta vs tors. theta energy: -219.672 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2187.816162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.816162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.044170 (E_RNA) where: Base-Base interactions energy: -1499.603 where: short stacking energy: -601.734 Base-Backbone interact. energy: -1.386 local terms energy: -690.054883 where: bonds (distance) C4'-P energy: -140.126 bonds (distance) P-C4' energy: -126.670 flat angles C4'-P-C4' energy: -149.397 flat angles P-C4'-P energy: -102.249 tors. eta vs tors. theta energy: -171.613 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2051.937501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.937501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.450922 (E_RNA) where: Base-Base interactions energy: -1404.228 where: short stacking energy: -580.236 Base-Backbone interact. energy: -1.850 local terms energy: -650.373308 where: bonds (distance) C4'-P energy: -120.482 bonds (distance) P-C4' energy: -134.134 flat angles C4'-P-C4' energy: -139.702 flat angles P-C4'-P energy: -82.411 tors. eta vs tors. theta energy: -173.643 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1861.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.105649 (E_RNA) where: Base-Base interactions energy: -1246.289 where: short stacking energy: -535.729 Base-Backbone interact. energy: -1.652 local terms energy: -628.164122 where: bonds (distance) C4'-P energy: -121.769 bonds (distance) P-C4' energy: -140.608 flat angles C4'-P-C4' energy: -122.506 flat angles P-C4'-P energy: -78.493 tors. eta vs tors. theta energy: -164.787 Dist. restrs. and SS energy: 14.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1755.931244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.931244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.336295 (E_RNA) where: Base-Base interactions energy: -1137.557 where: short stacking energy: -522.855 Base-Backbone interact. energy: -2.610 local terms energy: -618.169518 where: bonds (distance) C4'-P energy: -116.832 bonds (distance) P-C4' energy: -143.857 flat angles C4'-P-C4' energy: -123.160 flat angles P-C4'-P energy: -81.124 tors. eta vs tors. theta energy: -153.197 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1609.569554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.569554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.962949 (E_RNA) where: Base-Base interactions energy: -1060.286 where: short stacking energy: -464.465 Base-Backbone interact. energy: -2.234 local terms energy: -551.443338 where: bonds (distance) C4'-P energy: -109.771 bonds (distance) P-C4' energy: -113.877 flat angles C4'-P-C4' energy: -143.184 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -119.488 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1441.171437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.171437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.620106 (E_RNA) where: Base-Base interactions energy: -921.884 where: short stacking energy: -408.116 Base-Backbone interact. energy: -1.409 local terms energy: -524.326504 where: bonds (distance) C4'-P energy: -137.392 bonds (distance) P-C4' energy: -123.143 flat angles C4'-P-C4' energy: -103.059 flat angles P-C4'-P energy: -71.164 tors. eta vs tors. theta energy: -89.568 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1389.034398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.034398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.540131 (E_RNA) where: Base-Base interactions energy: -905.925 where: short stacking energy: -395.687 Base-Backbone interact. energy: 0.780 local terms energy: -494.395165 where: bonds (distance) C4'-P energy: -111.630 bonds (distance) P-C4' energy: -119.447 flat angles C4'-P-C4' energy: -105.018 flat angles P-C4'-P energy: -65.823 tors. eta vs tors. theta energy: -92.477 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1223.845514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.845514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.451503 (E_RNA) where: Base-Base interactions energy: -759.793 where: short stacking energy: -333.709 Base-Backbone interact. energy: -3.225 local terms energy: -477.433358 where: bonds (distance) C4'-P energy: -106.044 bonds (distance) P-C4' energy: -114.675 flat angles C4'-P-C4' energy: -116.278 flat angles P-C4'-P energy: -63.882 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 16.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2364.259683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.259683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.485937 (E_RNA) where: Base-Base interactions energy: -1579.620 where: short stacking energy: -689.739 Base-Backbone interact. energy: -2.728 local terms energy: -787.137797 where: bonds (distance) C4'-P energy: -136.994 bonds (distance) P-C4' energy: -146.599 flat angles C4'-P-C4' energy: -163.499 flat angles P-C4'-P energy: -111.013 tors. eta vs tors. theta energy: -229.033 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2328.902279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.902279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.071876 (E_RNA) where: Base-Base interactions energy: -1596.690 where: short stacking energy: -702.144 Base-Backbone interact. energy: -2.301 local terms energy: -734.081149 where: bonds (distance) C4'-P energy: -139.368 bonds (distance) P-C4' energy: -129.129 flat angles C4'-P-C4' energy: -153.234 flat angles P-C4'-P energy: -98.202 tors. eta vs tors. theta energy: -214.148 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2209.135948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.583374 (E_RNA) where: Base-Base interactions energy: -1487.939 where: short stacking energy: -634.461 Base-Backbone interact. energy: -4.673 local terms energy: -719.971909 where: bonds (distance) C4'-P energy: -153.892 bonds (distance) P-C4' energy: -131.817 flat angles C4'-P-C4' energy: -147.607 flat angles P-C4'-P energy: -99.544 tors. eta vs tors. theta energy: -187.112 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2072.609330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.609330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.236741 (E_RNA) where: Base-Base interactions energy: -1420.680 where: short stacking energy: -589.734 Base-Backbone interact. energy: -3.091 local terms energy: -650.465548 where: bonds (distance) C4'-P energy: -117.513 bonds (distance) P-C4' energy: -135.831 flat angles C4'-P-C4' energy: -136.217 flat angles P-C4'-P energy: -83.580 tors. eta vs tors. theta energy: -177.324 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1840.830224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.830224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.950180 (E_RNA) where: Base-Base interactions energy: -1257.240 where: short stacking energy: -494.745 Base-Backbone interact. energy: -3.837 local terms energy: -589.873087 where: bonds (distance) C4'-P energy: -114.101 bonds (distance) P-C4' energy: -129.587 flat angles C4'-P-C4' energy: -127.432 flat angles P-C4'-P energy: -88.686 tors. eta vs tors. theta energy: -130.067 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1744.251369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.251369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.443040 (E_RNA) where: Base-Base interactions energy: -1177.317 where: short stacking energy: -504.980 Base-Backbone interact. energy: -0.578 local terms energy: -568.548448 where: bonds (distance) C4'-P energy: -124.430 bonds (distance) P-C4' energy: -92.368 flat angles C4'-P-C4' energy: -118.445 flat angles P-C4'-P energy: -90.978 tors. eta vs tors. theta energy: -142.327 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1658.649802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.649802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.513510 (E_RNA) where: Base-Base interactions energy: -1096.545 where: short stacking energy: -446.716 Base-Backbone interact. energy: -1.113 local terms energy: -567.855924 where: bonds (distance) C4'-P energy: -115.890 bonds (distance) P-C4' energy: -115.999 flat angles C4'-P-C4' energy: -128.210 flat angles P-C4'-P energy: -90.529 tors. eta vs tors. theta energy: -117.228 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1440.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.642936 (E_RNA) where: Base-Base interactions energy: -933.979 where: short stacking energy: -392.364 Base-Backbone interact. energy: -3.530 local terms energy: -513.134501 where: bonds (distance) C4'-P energy: -128.030 bonds (distance) P-C4' energy: -112.452 flat angles C4'-P-C4' energy: -134.234 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1296.469700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.469700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.569155 (E_RNA) where: Base-Base interactions energy: -824.481 where: short stacking energy: -353.768 Base-Backbone interact. energy: -5.303 local terms energy: -486.784858 where: bonds (distance) C4'-P energy: -120.018 bonds (distance) P-C4' energy: -100.423 flat angles C4'-P-C4' energy: -109.660 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -80.699 Dist. restrs. and SS energy: 20.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1299.132546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.132546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.153381 (E_RNA) where: Base-Base interactions energy: -876.681 where: short stacking energy: -368.057 Base-Backbone interact. energy: 0.874 local terms energy: -430.346830 where: bonds (distance) C4'-P energy: -73.740 bonds (distance) P-C4' energy: -98.527 flat angles C4'-P-C4' energy: -121.187 flat angles P-C4'-P energy: -66.452 tors. eta vs tors. theta energy: -70.441 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2356.835205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.835205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.376732 (E_RNA) where: Base-Base interactions energy: -1574.885 where: short stacking energy: -685.125 Base-Backbone interact. energy: -3.726 local terms energy: -781.766089 where: bonds (distance) C4'-P energy: -143.241 bonds (distance) P-C4' energy: -151.953 flat angles C4'-P-C4' energy: -166.940 flat angles P-C4'-P energy: -97.391 tors. eta vs tors. theta energy: -222.240 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2330.444144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.444144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.557872 (E_RNA) where: Base-Base interactions energy: -1590.408 where: short stacking energy: -686.510 Base-Backbone interact. energy: -5.121 local terms energy: -739.028338 where: bonds (distance) C4'-P energy: -136.257 bonds (distance) P-C4' energy: -126.791 flat angles C4'-P-C4' energy: -153.622 flat angles P-C4'-P energy: -100.086 tors. eta vs tors. theta energy: -222.272 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2204.124133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.124133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.689881 (E_RNA) where: Base-Base interactions energy: -1490.317 where: short stacking energy: -622.677 Base-Backbone interact. energy: -2.603 local terms energy: -713.770266 where: bonds (distance) C4'-P energy: -138.307 bonds (distance) P-C4' energy: -138.726 flat angles C4'-P-C4' energy: -147.407 flat angles P-C4'-P energy: -92.697 tors. eta vs tors. theta energy: -196.634 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2062.681283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.681283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.385069 (E_RNA) where: Base-Base interactions energy: -1398.166 where: short stacking energy: -585.866 Base-Backbone interact. energy: -2.840 local terms energy: -664.378981 where: bonds (distance) C4'-P energy: -122.960 bonds (distance) P-C4' energy: -123.268 flat angles C4'-P-C4' energy: -152.452 flat angles P-C4'-P energy: -105.456 tors. eta vs tors. theta energy: -160.243 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1840.326636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.326636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.389735 (E_RNA) where: Base-Base interactions energy: -1246.487 where: short stacking energy: -540.854 Base-Backbone interact. energy: -4.239 local terms energy: -601.663717 where: bonds (distance) C4'-P energy: -110.122 bonds (distance) P-C4' energy: -116.832 flat angles C4'-P-C4' energy: -131.382 flat angles P-C4'-P energy: -100.117 tors. eta vs tors. theta energy: -143.211 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1723.105827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.105827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.101888 (E_RNA) where: Base-Base interactions energy: -1109.534 where: short stacking energy: -481.322 Base-Backbone interact. energy: -3.787 local terms energy: -611.780949 where: bonds (distance) C4'-P energy: -133.248 bonds (distance) P-C4' energy: -124.863 flat angles C4'-P-C4' energy: -136.923 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -134.392 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1587.114078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.114078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.458335 (E_RNA) where: Base-Base interactions energy: -1028.990 where: short stacking energy: -441.034 Base-Backbone interact. energy: -4.361 local terms energy: -561.108286 where: bonds (distance) C4'-P energy: -126.828 bonds (distance) P-C4' energy: -133.001 flat angles C4'-P-C4' energy: -124.286 flat angles P-C4'-P energy: -71.613 tors. eta vs tors. theta energy: -105.380 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1429.339687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.339687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.521901 (E_RNA) where: Base-Base interactions energy: -943.317 where: short stacking energy: -375.002 Base-Backbone interact. energy: 1.589 local terms energy: -491.793303 where: bonds (distance) C4'-P energy: -111.426 bonds (distance) P-C4' energy: -116.887 flat angles C4'-P-C4' energy: -108.379 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1292.303841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.303841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.756199 (E_RNA) where: Base-Base interactions energy: -843.825 where: short stacking energy: -361.200 Base-Backbone interact. energy: -0.900 local terms energy: -463.030965 where: bonds (distance) C4'-P energy: -112.825 bonds (distance) P-C4' energy: -103.898 flat angles C4'-P-C4' energy: -113.023 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: 15.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1262.063465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.063465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.807375 (E_RNA) where: Base-Base interactions energy: -841.588 where: short stacking energy: -363.499 Base-Backbone interact. energy: 8.765 local terms energy: -439.984058 where: bonds (distance) C4'-P energy: -97.729 bonds (distance) P-C4' energy: -114.417 flat angles C4'-P-C4' energy: -100.146 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: 10.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2340.356769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.356769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.009994 (E_RNA) where: Base-Base interactions energy: -1574.557 where: short stacking energy: -690.791 Base-Backbone interact. energy: -3.531 local terms energy: -768.922141 where: bonds (distance) C4'-P energy: -138.129 bonds (distance) P-C4' energy: -154.195 flat angles C4'-P-C4' energy: -158.557 flat angles P-C4'-P energy: -102.763 tors. eta vs tors. theta energy: -215.279 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2346.524538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.524538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.775891 (E_RNA) where: Base-Base interactions energy: -1586.934 where: short stacking energy: -683.653 Base-Backbone interact. energy: -2.831 local terms energy: -760.010704 where: bonds (distance) C4'-P energy: -139.620 bonds (distance) P-C4' energy: -130.742 flat angles C4'-P-C4' energy: -160.401 flat angles P-C4'-P energy: -114.927 tors. eta vs tors. theta energy: -214.322 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2178.312393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.312393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.900929 (E_RNA) where: Base-Base interactions energy: -1514.038 where: short stacking energy: -644.335 Base-Backbone interact. energy: -1.361 local terms energy: -666.502456 where: bonds (distance) C4'-P energy: -132.582 bonds (distance) P-C4' energy: -125.959 flat angles C4'-P-C4' energy: -144.852 flat angles P-C4'-P energy: -84.671 tors. eta vs tors. theta energy: -178.440 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2027.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.139871 (E_RNA) where: Base-Base interactions energy: -1357.578 where: short stacking energy: -575.768 Base-Backbone interact. energy: -3.766 local terms energy: -669.796005 where: bonds (distance) C4'-P energy: -130.473 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -146.752 flat angles P-C4'-P energy: -89.467 tors. eta vs tors. theta energy: -171.367 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1858.101392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.101392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.163786 (E_RNA) where: Base-Base interactions energy: -1265.819 where: short stacking energy: -537.569 Base-Backbone interact. energy: -3.136 local terms energy: -600.208971 where: bonds (distance) C4'-P energy: -118.159 bonds (distance) P-C4' energy: -120.464 flat angles C4'-P-C4' energy: -134.225 flat angles P-C4'-P energy: -86.077 tors. eta vs tors. theta energy: -141.285 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1740.165949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.165949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.974189 (E_RNA) where: Base-Base interactions energy: -1160.320 where: short stacking energy: -488.970 Base-Backbone interact. energy: -0.529 local terms energy: -583.125759 where: bonds (distance) C4'-P energy: -109.289 bonds (distance) P-C4' energy: -112.133 flat angles C4'-P-C4' energy: -134.562 flat angles P-C4'-P energy: -81.366 tors. eta vs tors. theta energy: -145.776 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1602.115523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.115523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.747802 (E_RNA) where: Base-Base interactions energy: -1027.598 where: short stacking energy: -463.667 Base-Backbone interact. energy: -1.166 local terms energy: -581.984000 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -120.676 flat angles C4'-P-C4' energy: -117.648 flat angles P-C4'-P energy: -78.676 tors. eta vs tors. theta energy: -133.782 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1484.023961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.023961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.336871 (E_RNA) where: Base-Base interactions energy: -980.535 where: short stacking energy: -417.254 Base-Backbone interact. energy: -1.620 local terms energy: -509.181092 where: bonds (distance) C4'-P energy: -96.064 bonds (distance) P-C4' energy: -119.247 flat angles C4'-P-C4' energy: -132.685 flat angles P-C4'-P energy: -84.119 tors. eta vs tors. theta energy: -77.065 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1362.255572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.255572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.621770 (E_RNA) where: Base-Base interactions energy: -901.307 where: short stacking energy: -387.564 Base-Backbone interact. energy: 3.589 local terms energy: -477.903833 where: bonds (distance) C4'-P energy: -109.626 bonds (distance) P-C4' energy: -97.407 flat angles C4'-P-C4' energy: -105.387 flat angles P-C4'-P energy: -74.090 tors. eta vs tors. theta energy: -91.395 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1299.891878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.891878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.669646 (E_RNA) where: Base-Base interactions energy: -845.334 where: short stacking energy: -378.984 Base-Backbone interact. energy: 1.577 local terms energy: -469.912225 where: bonds (distance) C4'-P energy: -106.392 bonds (distance) P-C4' energy: -107.457 flat angles C4'-P-C4' energy: -117.795 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2330.565219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.448049 (E_RNA) where: Base-Base interactions energy: -1544.867 where: short stacking energy: -696.044 Base-Backbone interact. energy: -2.858 local terms energy: -789.722479 where: bonds (distance) C4'-P energy: -142.619 bonds (distance) P-C4' energy: -137.736 flat angles C4'-P-C4' energy: -167.723 flat angles P-C4'-P energy: -109.518 tors. eta vs tors. theta energy: -232.126 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2328.298574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.298574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.691468 (E_RNA) where: Base-Base interactions energy: -1595.656 where: short stacking energy: -694.210 Base-Backbone interact. energy: -2.979 local terms energy: -734.056652 where: bonds (distance) C4'-P energy: -123.641 bonds (distance) P-C4' energy: -132.020 flat angles C4'-P-C4' energy: -155.458 flat angles P-C4'-P energy: -105.944 tors. eta vs tors. theta energy: -216.994 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2195.759980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.759980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.890205 (E_RNA) where: Base-Base interactions energy: -1499.312 where: short stacking energy: -610.203 Base-Backbone interact. energy: -4.080 local terms energy: -694.498051 where: bonds (distance) C4'-P energy: -140.956 bonds (distance) P-C4' energy: -132.420 flat angles C4'-P-C4' energy: -144.815 flat angles P-C4'-P energy: -102.218 tors. eta vs tors. theta energy: -174.088 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2025.477550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.312990 (E_RNA) where: Base-Base interactions energy: -1376.194 where: short stacking energy: -575.947 Base-Backbone interact. energy: -4.394 local terms energy: -647.724290 where: bonds (distance) C4'-P energy: -141.787 bonds (distance) P-C4' energy: -134.466 flat angles C4'-P-C4' energy: -127.811 flat angles P-C4'-P energy: -76.981 tors. eta vs tors. theta energy: -166.680 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1885.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.871026 (E_RNA) where: Base-Base interactions energy: -1272.517 where: short stacking energy: -552.354 Base-Backbone interact. energy: -4.253 local terms energy: -618.101015 where: bonds (distance) C4'-P energy: -120.142 bonds (distance) P-C4' energy: -123.170 flat angles C4'-P-C4' energy: -140.329 flat angles P-C4'-P energy: -82.025 tors. eta vs tors. theta energy: -152.435 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1720.031028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.031028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.892138 (E_RNA) where: Base-Base interactions energy: -1117.936 where: short stacking energy: -492.257 Base-Backbone interact. energy: 1.090 local terms energy: -606.045951 where: bonds (distance) C4'-P energy: -111.626 bonds (distance) P-C4' energy: -133.198 flat angles C4'-P-C4' energy: -138.395 flat angles P-C4'-P energy: -76.568 tors. eta vs tors. theta energy: -146.259 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1664.502243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.502243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.213861 (E_RNA) where: Base-Base interactions energy: -1093.178 where: short stacking energy: -496.963 Base-Backbone interact. energy: -1.730 local terms energy: -576.306620 where: bonds (distance) C4'-P energy: -111.077 bonds (distance) P-C4' energy: -121.175 flat angles C4'-P-C4' energy: -124.205 flat angles P-C4'-P energy: -76.731 tors. eta vs tors. theta energy: -143.119 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1488.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.685256 (E_RNA) where: Base-Base interactions energy: -995.689 where: short stacking energy: -401.140 Base-Backbone interact. energy: 2.716 local terms energy: -504.712793 where: bonds (distance) C4'-P energy: -111.805 bonds (distance) P-C4' energy: -120.867 flat angles C4'-P-C4' energy: -119.994 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -89.310 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1386.676512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.676512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.125093 (E_RNA) where: Base-Base interactions energy: -907.768 where: short stacking energy: -388.300 Base-Backbone interact. energy: 2.358 local terms energy: -492.714904 where: bonds (distance) C4'-P energy: -101.205 bonds (distance) P-C4' energy: -115.106 flat angles C4'-P-C4' energy: -108.898 flat angles P-C4'-P energy: -80.707 tors. eta vs tors. theta energy: -86.798 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1347.048174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.048174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.477159 (E_RNA) where: Base-Base interactions energy: -864.053 where: short stacking energy: -388.239 Base-Backbone interact. energy: 2.380 local terms energy: -495.804104 where: bonds (distance) C4'-P energy: -107.853 bonds (distance) P-C4' energy: -113.606 flat angles C4'-P-C4' energy: -114.699 flat angles P-C4'-P energy: -68.191 tors. eta vs tors. theta energy: -91.454 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2411.967420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.967420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.228535 (E_RNA) where: Base-Base interactions energy: -1647.708 where: short stacking energy: -688.756 Base-Backbone interact. energy: -2.547 local terms energy: -765.973456 where: bonds (distance) C4'-P energy: -153.743 bonds (distance) P-C4' energy: -144.177 flat angles C4'-P-C4' energy: -150.524 flat angles P-C4'-P energy: -98.803 tors. eta vs tors. theta energy: -218.726 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2292.682415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.682415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.403046 (E_RNA) where: Base-Base interactions energy: -1531.463 where: short stacking energy: -667.612 Base-Backbone interact. energy: -5.875 local terms energy: -762.065575 where: bonds (distance) C4'-P energy: -142.006 bonds (distance) P-C4' energy: -151.166 flat angles C4'-P-C4' energy: -160.425 flat angles P-C4'-P energy: -91.806 tors. eta vs tors. theta energy: -216.663 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2229.297292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.297292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.505120 (E_RNA) where: Base-Base interactions energy: -1540.458 where: short stacking energy: -640.609 Base-Backbone interact. energy: -1.428 local terms energy: -689.619001 where: bonds (distance) C4'-P energy: -124.001 bonds (distance) P-C4' energy: -133.924 flat angles C4'-P-C4' energy: -136.422 flat angles P-C4'-P energy: -106.727 tors. eta vs tors. theta energy: -188.545 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2064.086577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.086577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.020621 (E_RNA) where: Base-Base interactions energy: -1384.452 where: short stacking energy: -586.248 Base-Backbone interact. energy: -2.206 local terms energy: -678.362494 where: bonds (distance) C4'-P energy: -127.815 bonds (distance) P-C4' energy: -133.655 flat angles C4'-P-C4' energy: -155.273 flat angles P-C4'-P energy: -84.458 tors. eta vs tors. theta energy: -177.161 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1882.696916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.696916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.105419 (E_RNA) where: Base-Base interactions energy: -1274.414 where: short stacking energy: -521.724 Base-Backbone interact. energy: 0.290 local terms energy: -616.981037 where: bonds (distance) C4'-P energy: -139.398 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -123.253 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -154.140 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1684.622696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.622696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.246627 (E_RNA) where: Base-Base interactions energy: -1070.865 where: short stacking energy: -494.142 Base-Backbone interact. energy: -2.027 local terms energy: -615.355323 where: bonds (distance) C4'-P energy: -116.079 bonds (distance) P-C4' energy: -125.615 flat angles C4'-P-C4' energy: -129.397 flat angles P-C4'-P energy: -105.796 tors. eta vs tors. theta energy: -138.468 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1639.262138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.262138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.231358 (E_RNA) where: Base-Base interactions energy: -1066.655 where: short stacking energy: -451.893 Base-Backbone interact. energy: -2.646 local terms energy: -575.930328 where: bonds (distance) C4'-P energy: -100.509 bonds (distance) P-C4' energy: -135.964 flat angles C4'-P-C4' energy: -139.417 flat angles P-C4'-P energy: -74.586 tors. eta vs tors. theta energy: -125.454 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1513.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.435213 (E_RNA) where: Base-Base interactions energy: -1036.192 where: short stacking energy: -434.200 Base-Backbone interact. energy: 0.905 local terms energy: -482.148511 where: bonds (distance) C4'-P energy: -90.855 bonds (distance) P-C4' energy: -110.486 flat angles C4'-P-C4' energy: -111.859 flat angles P-C4'-P energy: -68.804 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1376.815185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.815185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.025311 (E_RNA) where: Base-Base interactions energy: -822.977 where: short stacking energy: -379.738 Base-Backbone interact. energy: -0.752 local terms energy: -568.296024 where: bonds (distance) C4'-P energy: -141.209 bonds (distance) P-C4' energy: -133.621 flat angles C4'-P-C4' energy: -117.261 flat angles P-C4'-P energy: -80.000 tors. eta vs tors. theta energy: -96.205 Dist. restrs. and SS energy: 15.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1326.560718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.560718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.139997 (E_RNA) where: Base-Base interactions energy: -876.315 where: short stacking energy: -377.191 Base-Backbone interact. energy: 3.535 local terms energy: -460.359560 where: bonds (distance) C4'-P energy: -103.924 bonds (distance) P-C4' energy: -103.365 flat angles C4'-P-C4' energy: -96.666 flat angles P-C4'-P energy: -79.445 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2413.402162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.402162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.188373 (E_RNA) where: Base-Base interactions energy: -1671.216 where: short stacking energy: -687.601 Base-Backbone interact. energy: -5.853 local terms energy: -740.119487 where: bonds (distance) C4'-P energy: -129.084 bonds (distance) P-C4' energy: -140.428 flat angles C4'-P-C4' energy: -156.918 flat angles P-C4'-P energy: -104.613 tors. eta vs tors. theta energy: -209.078 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2292.228517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.228517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.627367 (E_RNA) where: Base-Base interactions energy: -1542.390 where: short stacking energy: -683.879 Base-Backbone interact. energy: -4.673 local terms energy: -750.564241 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -149.130 flat angles C4'-P-C4' energy: -162.807 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -213.648 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2235.367825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.367825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.457257 (E_RNA) where: Base-Base interactions energy: -1510.459 where: short stacking energy: -628.620 Base-Backbone interact. energy: -4.676 local terms energy: -723.322482 where: bonds (distance) C4'-P energy: -139.089 bonds (distance) P-C4' energy: -131.406 flat angles C4'-P-C4' energy: -156.520 flat angles P-C4'-P energy: -99.386 tors. eta vs tors. theta energy: -196.921 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2017.008547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.008547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.597341 (E_RNA) where: Base-Base interactions energy: -1375.376 where: short stacking energy: -583.574 Base-Backbone interact. energy: 7.602 local terms energy: -650.823879 where: bonds (distance) C4'-P energy: -133.486 bonds (distance) P-C4' energy: -129.454 flat angles C4'-P-C4' energy: -137.735 flat angles P-C4'-P energy: -89.899 tors. eta vs tors. theta energy: -160.250 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1867.968642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.968642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.928878 (E_RNA) where: Base-Base interactions energy: -1252.345 where: short stacking energy: -541.255 Base-Backbone interact. energy: -3.532 local terms energy: -621.051657 where: bonds (distance) C4'-P energy: -109.969 bonds (distance) P-C4' energy: -138.831 flat angles C4'-P-C4' energy: -139.611 flat angles P-C4'-P energy: -88.142 tors. eta vs tors. theta energy: -144.499 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1689.486086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.486086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.430209 (E_RNA) where: Base-Base interactions energy: -1119.554 where: short stacking energy: -489.417 Base-Backbone interact. energy: -0.287 local terms energy: -575.588964 where: bonds (distance) C4'-P energy: -127.127 bonds (distance) P-C4' energy: -99.156 flat angles C4'-P-C4' energy: -127.152 flat angles P-C4'-P energy: -92.689 tors. eta vs tors. theta energy: -129.466 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1611.487952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.487952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.463077 (E_RNA) where: Base-Base interactions energy: -1023.579 where: short stacking energy: -442.628 Base-Backbone interact. energy: -0.701 local terms energy: -596.182370 where: bonds (distance) C4'-P energy: -128.533 bonds (distance) P-C4' energy: -135.647 flat angles C4'-P-C4' energy: -124.889 flat angles P-C4'-P energy: -85.515 tors. eta vs tors. theta energy: -121.599 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1470.411589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.411589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.534025 (E_RNA) where: Base-Base interactions energy: -945.642 where: short stacking energy: -397.823 Base-Backbone interact. energy: -2.468 local terms energy: -526.424319 where: bonds (distance) C4'-P energy: -118.705 bonds (distance) P-C4' energy: -119.451 flat angles C4'-P-C4' energy: -116.348 flat angles P-C4'-P energy: -85.113 tors. eta vs tors. theta energy: -86.807 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1340.991271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.991271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.862302 (E_RNA) where: Base-Base interactions energy: -859.566 where: short stacking energy: -388.628 Base-Backbone interact. energy: 1.284 local terms energy: -501.579932 where: bonds (distance) C4'-P energy: -89.882 bonds (distance) P-C4' energy: -135.692 flat angles C4'-P-C4' energy: -134.670 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -86.324 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1310.433990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.433990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.430129 (E_RNA) where: Base-Base interactions energy: -830.335 where: short stacking energy: -358.365 Base-Backbone interact. energy: 0.008 local terms energy: -489.103059 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -108.807 flat angles C4'-P-C4' energy: -109.324 flat angles P-C4'-P energy: -70.212 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2416.642346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.642346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.152113 (E_RNA) where: Base-Base interactions energy: -1654.250 where: short stacking energy: -693.198 Base-Backbone interact. energy: -4.949 local terms energy: -759.952825 where: bonds (distance) C4'-P energy: -130.381 bonds (distance) P-C4' energy: -132.536 flat angles C4'-P-C4' energy: -161.528 flat angles P-C4'-P energy: -114.071 tors. eta vs tors. theta energy: -221.436 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2294.769387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.769387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.419445 (E_RNA) where: Base-Base interactions energy: -1525.458 where: short stacking energy: -655.387 Base-Backbone interact. energy: -2.894 local terms energy: -772.067861 where: bonds (distance) C4'-P energy: -146.904 bonds (distance) P-C4' energy: -139.951 flat angles C4'-P-C4' energy: -161.617 flat angles P-C4'-P energy: -103.707 tors. eta vs tors. theta energy: -219.889 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2227.872787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.872787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.754061 (E_RNA) where: Base-Base interactions energy: -1519.344 where: short stacking energy: -625.641 Base-Backbone interact. energy: -2.796 local terms energy: -708.614236 where: bonds (distance) C4'-P energy: -139.081 bonds (distance) P-C4' energy: -126.413 flat angles C4'-P-C4' energy: -159.664 flat angles P-C4'-P energy: -105.476 tors. eta vs tors. theta energy: -177.980 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1981.036096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.036096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.367019 (E_RNA) where: Base-Base interactions energy: -1343.105 where: short stacking energy: -557.025 Base-Backbone interact. energy: 2.030 local terms energy: -641.292324 where: bonds (distance) C4'-P energy: -136.607 bonds (distance) P-C4' energy: -134.802 flat angles C4'-P-C4' energy: -123.800 flat angles P-C4'-P energy: -77.945 tors. eta vs tors. theta energy: -168.139 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1900.328496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.328496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.257021 (E_RNA) where: Base-Base interactions energy: -1263.186 where: short stacking energy: -548.557 Base-Backbone interact. energy: -0.488 local terms energy: -643.583038 where: bonds (distance) C4'-P energy: -123.150 bonds (distance) P-C4' energy: -127.623 flat angles C4'-P-C4' energy: -137.565 flat angles P-C4'-P energy: -97.478 tors. eta vs tors. theta energy: -157.766 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1713.472896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.472896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.498015 (E_RNA) where: Base-Base interactions energy: -1092.850 where: short stacking energy: -476.330 Base-Backbone interact. energy: -0.912 local terms energy: -622.735603 where: bonds (distance) C4'-P energy: -130.579 bonds (distance) P-C4' energy: -124.446 flat angles C4'-P-C4' energy: -143.782 flat angles P-C4'-P energy: -90.316 tors. eta vs tors. theta energy: -133.612 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1611.393369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.393369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.592258 (E_RNA) where: Base-Base interactions energy: -1052.204 where: short stacking energy: -475.862 Base-Backbone interact. energy: 0.405 local terms energy: -568.793407 where: bonds (distance) C4'-P energy: -114.904 bonds (distance) P-C4' energy: -107.872 flat angles C4'-P-C4' energy: -107.305 flat angles P-C4'-P energy: -90.701 tors. eta vs tors. theta energy: -148.013 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1467.085595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.085595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.497724 (E_RNA) where: Base-Base interactions energy: -936.544 where: short stacking energy: -406.428 Base-Backbone interact. energy: -4.975 local terms energy: -535.979198 where: bonds (distance) C4'-P energy: -93.948 bonds (distance) P-C4' energy: -131.938 flat angles C4'-P-C4' energy: -125.227 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -96.542 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1377.670194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.670194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.462753 (E_RNA) where: Base-Base interactions energy: -905.744 where: short stacking energy: -362.565 Base-Backbone interact. energy: 2.375 local terms energy: -479.094425 where: bonds (distance) C4'-P energy: -110.859 bonds (distance) P-C4' energy: -104.307 flat angles C4'-P-C4' energy: -109.390 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -89.675 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1249.528836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.613797 (E_RNA) where: Base-Base interactions energy: -827.747 where: short stacking energy: -323.764 Base-Backbone interact. energy: 1.589 local terms energy: -434.456226 where: bonds (distance) C4'-P energy: -98.828 bonds (distance) P-C4' energy: -117.368 flat angles C4'-P-C4' energy: -96.125 flat angles P-C4'-P energy: -71.086 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 11.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2402.250743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.250743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.908352 (E_RNA) where: Base-Base interactions energy: -1653.227 where: short stacking energy: -699.971 Base-Backbone interact. energy: -2.536 local terms energy: -750.145410 where: bonds (distance) C4'-P energy: -132.490 bonds (distance) P-C4' energy: -140.266 flat angles C4'-P-C4' energy: -147.975 flat angles P-C4'-P energy: -110.510 tors. eta vs tors. theta energy: -218.905 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2318.936705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.936705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.452247 (E_RNA) where: Base-Base interactions energy: -1620.690 where: short stacking energy: -636.133 Base-Backbone interact. energy: -3.602 local terms energy: -697.160576 where: bonds (distance) C4'-P energy: -127.584 bonds (distance) P-C4' energy: -121.265 flat angles C4'-P-C4' energy: -155.140 flat angles P-C4'-P energy: -106.798 tors. eta vs tors. theta energy: -186.374 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2213.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.961511 (E_RNA) where: Base-Base interactions energy: -1471.214 where: short stacking energy: -618.772 Base-Backbone interact. energy: -2.957 local terms energy: -744.790600 where: bonds (distance) C4'-P energy: -133.367 bonds (distance) P-C4' energy: -141.782 flat angles C4'-P-C4' energy: -155.491 flat angles P-C4'-P energy: -102.248 tors. eta vs tors. theta energy: -211.903 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2035.320507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.320507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.338947 (E_RNA) where: Base-Base interactions energy: -1363.029 where: short stacking energy: -576.172 Base-Backbone interact. energy: -3.327 local terms energy: -670.983065 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -148.277 flat angles C4'-P-C4' energy: -138.021 flat angles P-C4'-P energy: -87.220 tors. eta vs tors. theta energy: -169.981 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1888.339060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.339060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.855804 (E_RNA) where: Base-Base interactions energy: -1264.678 where: short stacking energy: -545.120 Base-Backbone interact. energy: -3.248 local terms energy: -626.930197 where: bonds (distance) C4'-P energy: -112.525 bonds (distance) P-C4' energy: -133.815 flat angles C4'-P-C4' energy: -132.208 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -151.500 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1696.398654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.398654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.448829 (E_RNA) where: Base-Base interactions energy: -1095.571 where: short stacking energy: -474.310 Base-Backbone interact. energy: -1.182 local terms energy: -601.696098 where: bonds (distance) C4'-P energy: -120.679 bonds (distance) P-C4' energy: -135.920 flat angles C4'-P-C4' energy: -135.943 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -123.671 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1622.721685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.721685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.816240 (E_RNA) where: Base-Base interactions energy: -1046.458 where: short stacking energy: -454.866 Base-Backbone interact. energy: -1.946 local terms energy: -577.412638 where: bonds (distance) C4'-P energy: -104.593 bonds (distance) P-C4' energy: -119.473 flat angles C4'-P-C4' energy: -145.482 flat angles P-C4'-P energy: -94.500 tors. eta vs tors. theta energy: -113.365 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1480.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.973579 (E_RNA) where: Base-Base interactions energy: -925.788 where: short stacking energy: -394.713 Base-Backbone interact. energy: -0.744 local terms energy: -561.441917 where: bonds (distance) C4'-P energy: -129.011 bonds (distance) P-C4' energy: -126.983 flat angles C4'-P-C4' energy: -128.130 flat angles P-C4'-P energy: -74.956 tors. eta vs tors. theta energy: -102.361 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1333.855037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.855037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.631044 (E_RNA) where: Base-Base interactions energy: -869.988 where: short stacking energy: -356.869 Base-Backbone interact. energy: -2.841 local terms energy: -473.801566 where: bonds (distance) C4'-P energy: -125.774 bonds (distance) P-C4' energy: -118.638 flat angles C4'-P-C4' energy: -109.461 flat angles P-C4'-P energy: -49.408 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1253.459226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.459226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.968656 (E_RNA) where: Base-Base interactions energy: -798.835 where: short stacking energy: -332.657 Base-Backbone interact. energy: -1.168 local terms energy: -460.965886 where: bonds (distance) C4'-P energy: -97.579 bonds (distance) P-C4' energy: -123.299 flat angles C4'-P-C4' energy: -119.026 flat angles P-C4'-P energy: -64.516 tors. eta vs tors. theta energy: -56.546 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2437.011411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.011411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.469558 (E_RNA) where: Base-Base interactions energy: -1664.688 where: short stacking energy: -702.477 Base-Backbone interact. energy: -3.134 local terms energy: -771.647514 where: bonds (distance) C4'-P energy: -153.740 bonds (distance) P-C4' energy: -136.081 flat angles C4'-P-C4' energy: -159.312 flat angles P-C4'-P energy: -103.491 tors. eta vs tors. theta energy: -219.023 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2356.018196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.018196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.898059 (E_RNA) where: Base-Base interactions energy: -1621.072 where: short stacking energy: -657.236 Base-Backbone interact. energy: -4.736 local terms energy: -734.089991 where: bonds (distance) C4'-P energy: -145.790 bonds (distance) P-C4' energy: -149.266 flat angles C4'-P-C4' energy: -154.862 flat angles P-C4'-P energy: -95.604 tors. eta vs tors. theta energy: -188.568 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2255.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.638607 (E_RNA) where: Base-Base interactions energy: -1551.182 where: short stacking energy: -643.533 Base-Backbone interact. energy: -3.836 local terms energy: -705.621138 where: bonds (distance) C4'-P energy: -125.642 bonds (distance) P-C4' energy: -133.643 flat angles C4'-P-C4' energy: -149.915 flat angles P-C4'-P energy: -91.817 tors. eta vs tors. theta energy: -204.603 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2037.957478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.957478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.865858 (E_RNA) where: Base-Base interactions energy: -1373.861 where: short stacking energy: -572.825 Base-Backbone interact. energy: -1.864 local terms energy: -664.140752 where: bonds (distance) C4'-P energy: -133.919 bonds (distance) P-C4' energy: -112.652 flat angles C4'-P-C4' energy: -142.983 flat angles P-C4'-P energy: -98.222 tors. eta vs tors. theta energy: -176.365 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1906.333893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.333893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.947869 (E_RNA) where: Base-Base interactions energy: -1279.755 where: short stacking energy: -537.576 Base-Backbone interact. energy: -1.293 local terms energy: -630.900327 where: bonds (distance) C4'-P energy: -117.025 bonds (distance) P-C4' energy: -131.274 flat angles C4'-P-C4' energy: -137.081 flat angles P-C4'-P energy: -88.139 tors. eta vs tors. theta energy: -157.382 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1720.125208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.125208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.595689 (E_RNA) where: Base-Base interactions energy: -1138.119 where: short stacking energy: -477.196 Base-Backbone interact. energy: 1.304 local terms energy: -585.779857 where: bonds (distance) C4'-P energy: -110.883 bonds (distance) P-C4' energy: -139.528 flat angles C4'-P-C4' energy: -134.304 flat angles P-C4'-P energy: -79.974 tors. eta vs tors. theta energy: -121.091 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1634.881578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.881578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.191785 (E_RNA) where: Base-Base interactions energy: -1053.317 where: short stacking energy: -456.619 Base-Backbone interact. energy: -4.828 local terms energy: -584.046739 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -131.266 flat angles C4'-P-C4' energy: -136.574 flat angles P-C4'-P energy: -78.299 tors. eta vs tors. theta energy: -123.259 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1508.651269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.651269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.365615 (E_RNA) where: Base-Base interactions energy: -998.498 where: short stacking energy: -424.650 Base-Backbone interact. energy: 1.536 local terms energy: -519.403465 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -122.864 flat angles C4'-P-C4' energy: -110.609 flat angles P-C4'-P energy: -68.819 tors. eta vs tors. theta energy: -100.254 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1332.270810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.270810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.698814 (E_RNA) where: Base-Base interactions energy: -855.925 where: short stacking energy: -347.507 Base-Backbone interact. energy: -0.571 local terms energy: -489.202603 where: bonds (distance) C4'-P energy: -114.954 bonds (distance) P-C4' energy: -119.273 flat angles C4'-P-C4' energy: -97.487 flat angles P-C4'-P energy: -86.142 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1273.881811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.881811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.936852 (E_RNA) where: Base-Base interactions energy: -858.202 where: short stacking energy: -362.773 Base-Backbone interact. energy: 0.297 local terms energy: -427.031912 where: bonds (distance) C4'-P energy: -90.020 bonds (distance) P-C4' energy: -117.731 flat angles C4'-P-C4' energy: -105.804 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2387.853827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.853827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.561213 (E_RNA) where: Base-Base interactions energy: -1637.350 where: short stacking energy: -675.364 Base-Backbone interact. energy: -4.632 local terms energy: -749.578575 where: bonds (distance) C4'-P energy: -136.173 bonds (distance) P-C4' energy: -147.320 flat angles C4'-P-C4' energy: -157.386 flat angles P-C4'-P energy: -94.392 tors. eta vs tors. theta energy: -214.308 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2344.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.902607 (E_RNA) where: Base-Base interactions energy: -1620.734 where: short stacking energy: -668.892 Base-Backbone interact. energy: -7.571 local terms energy: -719.597367 where: bonds (distance) C4'-P energy: -133.275 bonds (distance) P-C4' energy: -140.004 flat angles C4'-P-C4' energy: -150.676 flat angles P-C4'-P energy: -93.437 tors. eta vs tors. theta energy: -202.205 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2239.563571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.563571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.588341 (E_RNA) where: Base-Base interactions energy: -1522.503 where: short stacking energy: -644.192 Base-Backbone interact. energy: 0.759 local terms energy: -724.844271 where: bonds (distance) C4'-P energy: -127.703 bonds (distance) P-C4' energy: -128.987 flat angles C4'-P-C4' energy: -165.410 flat angles P-C4'-P energy: -95.325 tors. eta vs tors. theta energy: -207.419 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2027.037708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.037708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.995564 (E_RNA) where: Base-Base interactions energy: -1353.550 where: short stacking energy: -575.168 Base-Backbone interact. energy: -2.663 local terms energy: -678.782785 where: bonds (distance) C4'-P energy: -123.610 bonds (distance) P-C4' energy: -120.819 flat angles C4'-P-C4' energy: -151.143 flat angles P-C4'-P energy: -117.056 tors. eta vs tors. theta energy: -166.155 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1895.030047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.030047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.049757 (E_RNA) where: Base-Base interactions energy: -1257.117 where: short stacking energy: -527.780 Base-Backbone interact. energy: -5.179 local terms energy: -638.753138 where: bonds (distance) C4'-P energy: -117.790 bonds (distance) P-C4' energy: -135.399 flat angles C4'-P-C4' energy: -147.867 flat angles P-C4'-P energy: -87.280 tors. eta vs tors. theta energy: -150.419 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1711.234472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.234472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.357082 (E_RNA) where: Base-Base interactions energy: -1132.723 where: short stacking energy: -494.207 Base-Backbone interact. energy: -3.192 local terms energy: -577.441925 where: bonds (distance) C4'-P energy: -102.888 bonds (distance) P-C4' energy: -125.525 flat angles C4'-P-C4' energy: -123.774 flat angles P-C4'-P energy: -88.669 tors. eta vs tors. theta energy: -136.586 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1661.637710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.637710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.302970 (E_RNA) where: Base-Base interactions energy: -1113.650 where: short stacking energy: -448.995 Base-Backbone interact. energy: 1.664 local terms energy: -555.316587 where: bonds (distance) C4'-P energy: -116.162 bonds (distance) P-C4' energy: -122.900 flat angles C4'-P-C4' energy: -115.792 flat angles P-C4'-P energy: -70.759 tors. eta vs tors. theta energy: -129.704 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1451.961171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.961171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.545040 (E_RNA) where: Base-Base interactions energy: -923.273 where: short stacking energy: -415.852 Base-Backbone interact. energy: -1.598 local terms energy: -541.673467 where: bonds (distance) C4'-P energy: -121.986 bonds (distance) P-C4' energy: -114.148 flat angles C4'-P-C4' energy: -141.254 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -106.276 Dist. restrs. and SS energy: 14.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1304.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.774650 (E_RNA) where: Base-Base interactions energy: -820.268 where: short stacking energy: -339.606 Base-Backbone interact. energy: -5.037 local terms energy: -492.469568 where: bonds (distance) C4'-P energy: -124.079 bonds (distance) P-C4' energy: -121.920 flat angles C4'-P-C4' energy: -113.926 flat angles P-C4'-P energy: -61.344 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 13.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1273.849038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.849038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.414546 (E_RNA) where: Base-Base interactions energy: -805.955 where: short stacking energy: -345.341 Base-Backbone interact. energy: -3.339 local terms energy: -480.120368 where: bonds (distance) C4'-P energy: -110.406 bonds (distance) P-C4' energy: -111.384 flat angles C4'-P-C4' energy: -114.145 flat angles P-C4'-P energy: -73.420 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2396.436572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.436572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.311907 (E_RNA) where: Base-Base interactions energy: -1643.082 where: short stacking energy: -689.289 Base-Backbone interact. energy: -8.150 local terms energy: -750.080554 where: bonds (distance) C4'-P energy: -131.430 bonds (distance) P-C4' energy: -127.757 flat angles C4'-P-C4' energy: -164.526 flat angles P-C4'-P energy: -114.108 tors. eta vs tors. theta energy: -212.259 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2311.049909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.049909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.107468 (E_RNA) where: Base-Base interactions energy: -1584.357 where: short stacking energy: -672.382 Base-Backbone interact. energy: -1.622 local terms energy: -728.129141 where: bonds (distance) C4'-P energy: -128.688 bonds (distance) P-C4' energy: -142.892 flat angles C4'-P-C4' energy: -156.947 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -204.032 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2245.485710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.485710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.467566 (E_RNA) where: Base-Base interactions energy: -1529.715 where: short stacking energy: -658.597 Base-Backbone interact. energy: -3.266 local terms energy: -720.487006 where: bonds (distance) C4'-P energy: -138.997 bonds (distance) P-C4' energy: -137.397 flat angles C4'-P-C4' energy: -147.456 flat angles P-C4'-P energy: -96.527 tors. eta vs tors. theta energy: -200.111 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2031.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.938111 (E_RNA) where: Base-Base interactions energy: -1372.798 where: short stacking energy: -588.124 Base-Backbone interact. energy: 5.916 local terms energy: -671.056384 where: bonds (distance) C4'-P energy: -128.408 bonds (distance) P-C4' energy: -137.969 flat angles C4'-P-C4' energy: -143.471 flat angles P-C4'-P energy: -84.673 tors. eta vs tors. theta energy: -176.535 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1898.213360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.213360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.803862 (E_RNA) where: Base-Base interactions energy: -1287.486 where: short stacking energy: -551.589 Base-Backbone interact. energy: 1.042 local terms energy: -622.360152 where: bonds (distance) C4'-P energy: -129.302 bonds (distance) P-C4' energy: -117.080 flat angles C4'-P-C4' energy: -122.128 flat angles P-C4'-P energy: -106.133 tors. eta vs tors. theta energy: -147.718 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1691.545251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.545251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.949859 (E_RNA) where: Base-Base interactions energy: -1149.500 where: short stacking energy: -508.306 Base-Backbone interact. energy: -3.095 local terms energy: -540.354110 where: bonds (distance) C4'-P energy: -96.488 bonds (distance) P-C4' energy: -114.969 flat angles C4'-P-C4' energy: -124.265 flat angles P-C4'-P energy: -76.160 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1680.229380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.229380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.384435 (E_RNA) where: Base-Base interactions energy: -1130.840 where: short stacking energy: -478.532 Base-Backbone interact. energy: 0.064 local terms energy: -557.608115 where: bonds (distance) C4'-P energy: -116.226 bonds (distance) P-C4' energy: -104.184 flat angles C4'-P-C4' energy: -132.738 flat angles P-C4'-P energy: -83.649 tors. eta vs tors. theta energy: -120.811 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1481.201218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.201218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.131263 (E_RNA) where: Base-Base interactions energy: -942.948 where: short stacking energy: -420.940 Base-Backbone interact. energy: 0.677 local terms energy: -547.860593 where: bonds (distance) C4'-P energy: -115.591 bonds (distance) P-C4' energy: -120.735 flat angles C4'-P-C4' energy: -122.821 flat angles P-C4'-P energy: -89.573 tors. eta vs tors. theta energy: -99.140 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1382.565827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.565827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.361501 (E_RNA) where: Base-Base interactions energy: -875.951 where: short stacking energy: -389.297 Base-Backbone interact. energy: -3.048 local terms energy: -512.362073 where: bonds (distance) C4'-P energy: -125.907 bonds (distance) P-C4' energy: -107.289 flat angles C4'-P-C4' energy: -119.755 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1173.758103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.758103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.721451 (E_RNA) where: Base-Base interactions energy: -787.311 where: short stacking energy: -334.109 Base-Backbone interact. energy: 4.999 local terms energy: -402.409776 where: bonds (distance) C4'-P energy: -97.136 bonds (distance) P-C4' energy: -86.618 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2408.960826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.960826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.836849 (E_RNA) where: Base-Base interactions energy: -1635.858 where: short stacking energy: -705.899 Base-Backbone interact. energy: -0.706 local terms energy: -776.272288 where: bonds (distance) C4'-P energy: -141.411 bonds (distance) P-C4' energy: -137.703 flat angles C4'-P-C4' energy: -164.192 flat angles P-C4'-P energy: -106.188 tors. eta vs tors. theta energy: -226.778 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2360.851525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.851525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.230118 (E_RNA) where: Base-Base interactions energy: -1623.890 where: short stacking energy: -681.117 Base-Backbone interact. energy: -5.931 local terms energy: -733.409241 where: bonds (distance) C4'-P energy: -125.917 bonds (distance) P-C4' energy: -139.350 flat angles C4'-P-C4' energy: -167.930 flat angles P-C4'-P energy: -91.801 tors. eta vs tors. theta energy: -208.412 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2236.056594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.056594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.470156 (E_RNA) where: Base-Base interactions energy: -1543.051 where: short stacking energy: -664.899 Base-Backbone interact. energy: -3.030 local terms energy: -697.388922 where: bonds (distance) C4'-P energy: -118.113 bonds (distance) P-C4' energy: -119.194 flat angles C4'-P-C4' energy: -158.642 flat angles P-C4'-P energy: -99.354 tors. eta vs tors. theta energy: -202.086 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1982.937291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.937291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.297672 (E_RNA) where: Base-Base interactions energy: -1342.435 where: short stacking energy: -563.003 Base-Backbone interact. energy: -2.827 local terms energy: -641.035969 where: bonds (distance) C4'-P energy: -124.117 bonds (distance) P-C4' energy: -126.278 flat angles C4'-P-C4' energy: -147.095 flat angles P-C4'-P energy: -80.653 tors. eta vs tors. theta energy: -162.892 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1893.982388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.982388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.527761 (E_RNA) where: Base-Base interactions energy: -1248.650 where: short stacking energy: -527.090 Base-Backbone interact. energy: -1.105 local terms energy: -655.771910 where: bonds (distance) C4'-P energy: -131.935 bonds (distance) P-C4' energy: -137.929 flat angles C4'-P-C4' energy: -138.778 flat angles P-C4'-P energy: -80.751 tors. eta vs tors. theta energy: -166.379 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1664.628759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.857035 (E_RNA) where: Base-Base interactions energy: -1084.088 where: short stacking energy: -489.796 Base-Backbone interact. energy: -0.231 local terms energy: -583.538804 where: bonds (distance) C4'-P energy: -111.087 bonds (distance) P-C4' energy: -132.228 flat angles C4'-P-C4' energy: -135.703 flat angles P-C4'-P energy: -73.044 tors. eta vs tors. theta energy: -131.476 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1678.441658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.441658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.170488 (E_RNA) where: Base-Base interactions energy: -1085.208 where: short stacking energy: -457.537 Base-Backbone interact. energy: -1.299 local terms energy: -598.663528 where: bonds (distance) C4'-P energy: -121.023 bonds (distance) P-C4' energy: -135.834 flat angles C4'-P-C4' energy: -132.867 flat angles P-C4'-P energy: -80.430 tors. eta vs tors. theta energy: -128.509 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1480.003590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.669868 (E_RNA) where: Base-Base interactions energy: -964.935 where: short stacking energy: -426.432 Base-Backbone interact. energy: -0.463 local terms energy: -531.272322 where: bonds (distance) C4'-P energy: -116.930 bonds (distance) P-C4' energy: -104.210 flat angles C4'-P-C4' energy: -120.788 flat angles P-C4'-P energy: -75.126 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1400.770198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.770198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.279919 (E_RNA) where: Base-Base interactions energy: -912.448 where: short stacking energy: -377.991 Base-Backbone interact. energy: -3.213 local terms energy: -491.618776 where: bonds (distance) C4'-P energy: -110.137 bonds (distance) P-C4' energy: -112.592 flat angles C4'-P-C4' energy: -123.467 flat angles P-C4'-P energy: -66.866 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1256.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.477445 (E_RNA) where: Base-Base interactions energy: -808.098 where: short stacking energy: -339.997 Base-Backbone interact. energy: 1.732 local terms energy: -460.111496 where: bonds (distance) C4'-P energy: -105.242 bonds (distance) P-C4' energy: -78.182 flat angles C4'-P-C4' energy: -130.541 flat angles P-C4'-P energy: -63.797 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2422.040731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.040731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.462856 (E_RNA) where: Base-Base interactions energy: -1660.403 where: short stacking energy: -706.739 Base-Backbone interact. energy: -3.668 local terms energy: -761.392691 where: bonds (distance) C4'-P energy: -132.317 bonds (distance) P-C4' energy: -142.076 flat angles C4'-P-C4' energy: -158.512 flat angles P-C4'-P energy: -103.713 tors. eta vs tors. theta energy: -224.775 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2313.013792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.013792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.078253 (E_RNA) where: Base-Base interactions energy: -1557.617 where: short stacking energy: -627.643 Base-Backbone interact. energy: -5.401 local terms energy: -752.060512 where: bonds (distance) C4'-P energy: -136.570 bonds (distance) P-C4' energy: -157.123 flat angles C4'-P-C4' energy: -148.195 flat angles P-C4'-P energy: -113.079 tors. eta vs tors. theta energy: -197.094 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2231.616549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.616549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.397113 (E_RNA) where: Base-Base interactions energy: -1538.886 where: short stacking energy: -684.994 Base-Backbone interact. energy: -2.078 local terms energy: -696.433152 where: bonds (distance) C4'-P energy: -127.821 bonds (distance) P-C4' energy: -118.739 flat angles C4'-P-C4' energy: -154.972 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -200.229 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2036.317135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.317135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.590482 (E_RNA) where: Base-Base interactions energy: -1357.848 where: short stacking energy: -543.135 Base-Backbone interact. energy: -1.611 local terms energy: -682.131419 where: bonds (distance) C4'-P energy: -131.639 bonds (distance) P-C4' energy: -139.947 flat angles C4'-P-C4' energy: -145.743 flat angles P-C4'-P energy: -97.765 tors. eta vs tors. theta energy: -167.036 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1850.668254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.668254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.473356 (E_RNA) where: Base-Base interactions energy: -1222.991 where: short stacking energy: -556.976 Base-Backbone interact. energy: -0.704 local terms energy: -632.779136 where: bonds (distance) C4'-P energy: -116.274 bonds (distance) P-C4' energy: -125.392 flat angles C4'-P-C4' energy: -139.429 flat angles P-C4'-P energy: -89.371 tors. eta vs tors. theta energy: -162.313 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1705.703423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.703423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.450703 (E_RNA) where: Base-Base interactions energy: -1122.571 where: short stacking energy: -477.020 Base-Backbone interact. energy: 1.610 local terms energy: -588.490326 where: bonds (distance) C4'-P energy: -122.027 bonds (distance) P-C4' energy: -140.877 flat angles C4'-P-C4' energy: -110.169 flat angles P-C4'-P energy: -95.054 tors. eta vs tors. theta energy: -120.364 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1782.032059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.032059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.267552 (E_RNA) where: Base-Base interactions energy: -1189.355 where: short stacking energy: -512.154 Base-Backbone interact. energy: 3.788 local terms energy: -599.700061 where: bonds (distance) C4'-P energy: -113.067 bonds (distance) P-C4' energy: -130.378 flat angles C4'-P-C4' energy: -120.433 flat angles P-C4'-P energy: -79.949 tors. eta vs tors. theta energy: -155.872 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1480.213912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.213912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.137566 (E_RNA) where: Base-Base interactions energy: -969.722 where: short stacking energy: -410.359 Base-Backbone interact. energy: -2.757 local terms energy: -520.658897 where: bonds (distance) C4'-P energy: -115.661 bonds (distance) P-C4' energy: -104.756 flat angles C4'-P-C4' energy: -118.268 flat angles P-C4'-P energy: -70.676 tors. eta vs tors. theta energy: -111.298 Dist. restrs. and SS energy: 12.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1457.321203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.321203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.061876 (E_RNA) where: Base-Base interactions energy: -942.649 where: short stacking energy: -394.722 Base-Backbone interact. energy: -1.953 local terms energy: -518.460285 where: bonds (distance) C4'-P energy: -97.258 bonds (distance) P-C4' energy: -126.281 flat angles C4'-P-C4' energy: -117.010 flat angles P-C4'-P energy: -75.704 tors. eta vs tors. theta energy: -102.207 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1275.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.203979 (E_RNA) where: Base-Base interactions energy: -814.130 where: short stacking energy: -362.512 Base-Backbone interact. energy: -2.559 local terms energy: -475.514684 where: bonds (distance) C4'-P energy: -97.033 bonds (distance) P-C4' energy: -93.845 flat angles C4'-P-C4' energy: -116.975 flat angles P-C4'-P energy: -79.283 tors. eta vs tors. theta energy: -88.379 Dist. restrs. and SS energy: 16.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2446.361187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.361187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.039280 (E_RNA) where: Base-Base interactions energy: -1685.229 where: short stacking energy: -743.961 Base-Backbone interact. energy: -5.649 local terms energy: -759.161827 where: bonds (distance) C4'-P energy: -132.589 bonds (distance) P-C4' energy: -133.181 flat angles C4'-P-C4' energy: -155.865 flat angles P-C4'-P energy: -109.241 tors. eta vs tors. theta energy: -228.286 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2298.235077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.235077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.967883 (E_RNA) where: Base-Base interactions energy: -1577.067 where: short stacking energy: -660.383 Base-Backbone interact. energy: -10.129 local terms energy: -714.771811 where: bonds (distance) C4'-P energy: -137.304 bonds (distance) P-C4' energy: -132.607 flat angles C4'-P-C4' energy: -147.547 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -206.404 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2232.655738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.655738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.852861 (E_RNA) where: Base-Base interactions energy: -1537.979 where: short stacking energy: -651.599 Base-Backbone interact. energy: -0.385 local terms energy: -704.488598 where: bonds (distance) C4'-P energy: -139.231 bonds (distance) P-C4' energy: -139.098 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -96.963 tors. eta vs tors. theta energy: -191.525 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2007.101848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.101848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.053746 (E_RNA) where: Base-Base interactions energy: -1334.272 where: short stacking energy: -568.728 Base-Backbone interact. energy: -0.148 local terms energy: -677.633709 where: bonds (distance) C4'-P energy: -127.058 bonds (distance) P-C4' energy: -133.533 flat angles C4'-P-C4' energy: -138.384 flat angles P-C4'-P energy: -101.287 tors. eta vs tors. theta energy: -177.372 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1875.289104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.289104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.317539 (E_RNA) where: Base-Base interactions energy: -1268.333 where: short stacking energy: -491.359 Base-Backbone interact. energy: 0.549 local terms energy: -614.533593 where: bonds (distance) C4'-P energy: -129.352 bonds (distance) P-C4' energy: -125.577 flat angles C4'-P-C4' energy: -131.384 flat angles P-C4'-P energy: -98.596 tors. eta vs tors. theta energy: -129.624 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1796.702557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.702557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.773667 (E_RNA) where: Base-Base interactions energy: -1194.496 where: short stacking energy: -509.721 Base-Backbone interact. energy: -2.048 local terms energy: -608.229957 where: bonds (distance) C4'-P energy: -115.498 bonds (distance) P-C4' energy: -125.854 flat angles C4'-P-C4' energy: -142.844 flat angles P-C4'-P energy: -83.090 tors. eta vs tors. theta energy: -140.944 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1674.294267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.294267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.269640 (E_RNA) where: Base-Base interactions energy: -1094.551 where: short stacking energy: -456.065 Base-Backbone interact. energy: -4.259 local terms energy: -577.460462 where: bonds (distance) C4'-P energy: -129.398 bonds (distance) P-C4' energy: -113.661 flat angles C4'-P-C4' energy: -130.030 flat angles P-C4'-P energy: -78.720 tors. eta vs tors. theta energy: -125.652 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1515.622737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.622737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.879158 (E_RNA) where: Base-Base interactions energy: -983.513 where: short stacking energy: -432.965 Base-Backbone interact. energy: 3.923 local terms energy: -546.289047 where: bonds (distance) C4'-P energy: -88.627 bonds (distance) P-C4' energy: -130.533 flat angles C4'-P-C4' energy: -119.915 flat angles P-C4'-P energy: -75.160 tors. eta vs tors. theta energy: -132.054 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1412.415921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.415921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.866558 (E_RNA) where: Base-Base interactions energy: -918.331 where: short stacking energy: -377.120 Base-Backbone interact. energy: -0.464 local terms energy: -501.071445 where: bonds (distance) C4'-P energy: -111.818 bonds (distance) P-C4' energy: -114.252 flat angles C4'-P-C4' energy: -124.327 flat angles P-C4'-P energy: -58.001 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1220.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.601787 (E_RNA) where: Base-Base interactions energy: -766.988 where: short stacking energy: -305.656 Base-Backbone interact. energy: 5.660 local terms energy: -478.273885 where: bonds (distance) C4'-P energy: -111.192 bonds (distance) P-C4' energy: -125.869 flat angles C4'-P-C4' energy: -114.602 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 19.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2418.027805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.027805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.169584 (E_RNA) where: Base-Base interactions energy: -1657.336 where: short stacking energy: -726.100 Base-Backbone interact. energy: -4.954 local terms energy: -758.879982 where: bonds (distance) C4'-P energy: -149.410 bonds (distance) P-C4' energy: -134.390 flat angles C4'-P-C4' energy: -146.909 flat angles P-C4'-P energy: -99.458 tors. eta vs tors. theta energy: -228.713 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2318.585947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.585947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.219864 (E_RNA) where: Base-Base interactions energy: -1583.469 where: short stacking energy: -664.919 Base-Backbone interact. energy: -7.158 local terms energy: -730.592833 where: bonds (distance) C4'-P energy: -139.614 bonds (distance) P-C4' energy: -123.475 flat angles C4'-P-C4' energy: -150.886 flat angles P-C4'-P energy: -103.870 tors. eta vs tors. theta energy: -212.749 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2212.105420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.105420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.272558 (E_RNA) where: Base-Base interactions energy: -1479.389 where: short stacking energy: -622.481 Base-Backbone interact. energy: -4.029 local terms energy: -738.854727 where: bonds (distance) C4'-P energy: -137.505 bonds (distance) P-C4' energy: -138.026 flat angles C4'-P-C4' energy: -159.654 flat angles P-C4'-P energy: -104.283 tors. eta vs tors. theta energy: -199.386 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2025.103351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.103351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.764596 (E_RNA) where: Base-Base interactions energy: -1384.901 where: short stacking energy: -571.678 Base-Backbone interact. energy: -1.972 local terms energy: -644.891490 where: bonds (distance) C4'-P energy: -121.036 bonds (distance) P-C4' energy: -118.417 flat angles C4'-P-C4' energy: -130.109 flat angles P-C4'-P energy: -97.305 tors. eta vs tors. theta energy: -178.025 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1942.169340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.169340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.633530 (E_RNA) where: Base-Base interactions energy: -1306.356 where: short stacking energy: -551.640 Base-Backbone interact. energy: -1.723 local terms energy: -639.555008 where: bonds (distance) C4'-P energy: -135.062 bonds (distance) P-C4' energy: -115.985 flat angles C4'-P-C4' energy: -143.817 flat angles P-C4'-P energy: -90.996 tors. eta vs tors. theta energy: -153.696 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1800.492171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.492171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.661757 (E_RNA) where: Base-Base interactions energy: -1181.503 where: short stacking energy: -532.380 Base-Backbone interact. energy: 2.950 local terms energy: -627.108817 where: bonds (distance) C4'-P energy: -117.708 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -128.218 flat angles P-C4'-P energy: -98.634 tors. eta vs tors. theta energy: -151.087 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1700.974349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.974349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.366457 (E_RNA) where: Base-Base interactions energy: -1124.789 where: short stacking energy: -488.809 Base-Backbone interact. energy: -1.153 local terms energy: -578.424744 where: bonds (distance) C4'-P energy: -122.522 bonds (distance) P-C4' energy: -115.221 flat angles C4'-P-C4' energy: -140.470 flat angles P-C4'-P energy: -69.639 tors. eta vs tors. theta energy: -130.573 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1434.658256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.658256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.829026 (E_RNA) where: Base-Base interactions energy: -933.029 where: short stacking energy: -415.139 Base-Backbone interact. energy: 0.720 local terms energy: -514.519361 where: bonds (distance) C4'-P energy: -113.721 bonds (distance) P-C4' energy: -112.792 flat angles C4'-P-C4' energy: -108.227 flat angles P-C4'-P energy: -79.912 tors. eta vs tors. theta energy: -99.868 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1387.361590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.361590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.368211 (E_RNA) where: Base-Base interactions energy: -894.940 where: short stacking energy: -370.112 Base-Backbone interact. energy: 1.479 local terms energy: -501.907384 where: bonds (distance) C4'-P energy: -107.233 bonds (distance) P-C4' energy: -119.420 flat angles C4'-P-C4' energy: -106.141 flat angles P-C4'-P energy: -74.658 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1251.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.338332 (E_RNA) where: Base-Base interactions energy: -793.350 where: short stacking energy: -360.139 Base-Backbone interact. energy: -1.567 local terms energy: -471.421452 where: bonds (distance) C4'-P energy: -101.513 bonds (distance) P-C4' energy: -125.226 flat angles C4'-P-C4' energy: -106.321 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -84.885 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2408.067737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.067737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.763983 (E_RNA) where: Base-Base interactions energy: -1625.203 where: short stacking energy: -695.665 Base-Backbone interact. energy: -4.327 local terms energy: -782.234107 where: bonds (distance) C4'-P energy: -143.480 bonds (distance) P-C4' energy: -148.759 flat angles C4'-P-C4' energy: -155.893 flat angles P-C4'-P energy: -107.492 tors. eta vs tors. theta energy: -226.610 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2317.950520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.950520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.113233 (E_RNA) where: Base-Base interactions energy: -1579.109 where: short stacking energy: -652.072 Base-Backbone interact. energy: -4.939 local terms energy: -738.065620 where: bonds (distance) C4'-P energy: -132.461 bonds (distance) P-C4' energy: -144.091 flat angles C4'-P-C4' energy: -156.511 flat angles P-C4'-P energy: -96.501 tors. eta vs tors. theta energy: -208.501 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2226.058554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.058554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.618798 (E_RNA) where: Base-Base interactions energy: -1526.317 where: short stacking energy: -630.064 Base-Backbone interact. energy: -3.414 local terms energy: -702.887757 where: bonds (distance) C4'-P energy: -116.169 bonds (distance) P-C4' energy: -140.351 flat angles C4'-P-C4' energy: -161.008 flat angles P-C4'-P energy: -95.046 tors. eta vs tors. theta energy: -190.314 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2034.349899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.349899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.342609 (E_RNA) where: Base-Base interactions energy: -1376.872 where: short stacking energy: -565.059 Base-Backbone interact. energy: -2.522 local terms energy: -660.948702 where: bonds (distance) C4'-P energy: -133.973 bonds (distance) P-C4' energy: -123.600 flat angles C4'-P-C4' energy: -152.098 flat angles P-C4'-P energy: -80.200 tors. eta vs tors. theta energy: -171.078 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1933.256526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.256526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.583728 (E_RNA) where: Base-Base interactions energy: -1303.347 where: short stacking energy: -537.008 Base-Backbone interact. energy: -2.043 local terms energy: -635.193550 where: bonds (distance) C4'-P energy: -134.189 bonds (distance) P-C4' energy: -123.755 flat angles C4'-P-C4' energy: -139.924 flat angles P-C4'-P energy: -89.552 tors. eta vs tors. theta energy: -147.774 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1835.400280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.400280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.862358 (E_RNA) where: Base-Base interactions energy: -1184.205 where: short stacking energy: -522.903 Base-Backbone interact. energy: -5.605 local terms energy: -652.052378 where: bonds (distance) C4'-P energy: -121.606 bonds (distance) P-C4' energy: -130.156 flat angles C4'-P-C4' energy: -148.008 flat angles P-C4'-P energy: -88.329 tors. eta vs tors. theta energy: -163.954 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1706.041546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.041546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.371506 (E_RNA) where: Base-Base interactions energy: -1105.731 where: short stacking energy: -465.079 Base-Backbone interact. energy: 0.179 local terms energy: -605.819852 where: bonds (distance) C4'-P energy: -135.513 bonds (distance) P-C4' energy: -123.706 flat angles C4'-P-C4' energy: -131.242 flat angles P-C4'-P energy: -66.999 tors. eta vs tors. theta energy: -148.360 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1465.439054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.439054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.374917 (E_RNA) where: Base-Base interactions energy: -937.828 where: short stacking energy: -395.684 Base-Backbone interact. energy: 0.513 local terms energy: -534.060279 where: bonds (distance) C4'-P energy: -112.692 bonds (distance) P-C4' energy: -121.417 flat angles C4'-P-C4' energy: -128.148 flat angles P-C4'-P energy: -73.366 tors. eta vs tors. theta energy: -98.436 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1359.016579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.016579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.090761 (E_RNA) where: Base-Base interactions energy: -857.908 where: short stacking energy: -375.117 Base-Backbone interact. energy: 4.562 local terms energy: -527.744363 where: bonds (distance) C4'-P energy: -121.286 bonds (distance) P-C4' energy: -112.734 flat angles C4'-P-C4' energy: -123.986 flat angles P-C4'-P energy: -82.857 tors. eta vs tors. theta energy: -86.882 Dist. restrs. and SS energy: 22.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1196.334994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.334994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.353972 (E_RNA) where: Base-Base interactions energy: -775.324 where: short stacking energy: -342.043 Base-Backbone interact. energy: -0.896 local terms energy: -440.133848 where: bonds (distance) C4'-P energy: -83.921 bonds (distance) P-C4' energy: -116.748 flat angles C4'-P-C4' energy: -111.248 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 20.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2385.464094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.464094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.215819 (E_RNA) where: Base-Base interactions energy: -1640.702 where: short stacking energy: -691.287 Base-Backbone interact. energy: -4.220 local terms energy: -743.294584 where: bonds (distance) C4'-P energy: -118.884 bonds (distance) P-C4' energy: -147.509 flat angles C4'-P-C4' energy: -159.201 flat angles P-C4'-P energy: -105.427 tors. eta vs tors. theta energy: -212.274 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2354.513763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.513763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.030391 (E_RNA) where: Base-Base interactions energy: -1577.120 where: short stacking energy: -663.389 Base-Backbone interact. energy: -3.586 local terms energy: -777.324729 where: bonds (distance) C4'-P energy: -135.865 bonds (distance) P-C4' energy: -135.819 flat angles C4'-P-C4' energy: -161.127 flat angles P-C4'-P energy: -119.048 tors. eta vs tors. theta energy: -225.466 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2251.003559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.003559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.081515 (E_RNA) where: Base-Base interactions energy: -1571.928 where: short stacking energy: -630.787 Base-Backbone interact. energy: -3.174 local terms energy: -683.979280 where: bonds (distance) C4'-P energy: -121.876 bonds (distance) P-C4' energy: -121.696 flat angles C4'-P-C4' energy: -149.898 flat angles P-C4'-P energy: -94.137 tors. eta vs tors. theta energy: -196.373 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2046.694133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.694133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.740471 (E_RNA) where: Base-Base interactions energy: -1434.296 where: short stacking energy: -591.174 Base-Backbone interact. energy: -6.442 local terms energy: -611.001859 where: bonds (distance) C4'-P energy: -105.351 bonds (distance) P-C4' energy: -110.198 flat angles C4'-P-C4' energy: -132.569 flat angles P-C4'-P energy: -89.144 tors. eta vs tors. theta energy: -173.739 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1941.866689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.866689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.981097 (E_RNA) where: Base-Base interactions energy: -1317.903 where: short stacking energy: -578.175 Base-Backbone interact. energy: -1.060 local terms energy: -629.017671 where: bonds (distance) C4'-P energy: -119.152 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -141.180 flat angles P-C4'-P energy: -87.274 tors. eta vs tors. theta energy: -155.175 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1766.420296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.420296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.429188 (E_RNA) where: Base-Base interactions energy: -1164.853 where: short stacking energy: -521.965 Base-Backbone interact. energy: -2.576 local terms energy: -607.000194 where: bonds (distance) C4'-P energy: -115.987 bonds (distance) P-C4' energy: -125.458 flat angles C4'-P-C4' energy: -140.553 flat angles P-C4'-P energy: -80.795 tors. eta vs tors. theta energy: -144.207 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1766.668890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.668890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.987360 (E_RNA) where: Base-Base interactions energy: -1197.899 where: short stacking energy: -530.908 Base-Backbone interact. energy: -1.624 local terms energy: -569.464675 where: bonds (distance) C4'-P energy: -115.020 bonds (distance) P-C4' energy: -108.383 flat angles C4'-P-C4' energy: -125.336 flat angles P-C4'-P energy: -72.450 tors. eta vs tors. theta energy: -148.275 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1523.109380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.623330 (E_RNA) where: Base-Base interactions energy: -998.233 where: short stacking energy: -442.044 Base-Backbone interact. energy: -0.376 local terms energy: -532.014359 where: bonds (distance) C4'-P energy: -103.803 bonds (distance) P-C4' energy: -101.271 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -74.340 tors. eta vs tors. theta energy: -106.747 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1384.465743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.465743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.925812 (E_RNA) where: Base-Base interactions energy: -897.363 where: short stacking energy: -398.006 Base-Backbone interact. energy: -4.088 local terms energy: -493.474090 where: bonds (distance) C4'-P energy: -102.492 bonds (distance) P-C4' energy: -122.839 flat angles C4'-P-C4' energy: -120.326 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: -89.607 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1199.909974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.909974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.779918 (E_RNA) where: Base-Base interactions energy: -773.644 where: short stacking energy: -323.194 Base-Backbone interact. energy: 2.261 local terms energy: -445.396865 where: bonds (distance) C4'-P energy: -94.268 bonds (distance) P-C4' energy: -115.603 flat angles C4'-P-C4' energy: -94.596 flat angles P-C4'-P energy: -70.383 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2386.968111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.968111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.888634 (E_RNA) where: Base-Base interactions energy: -1610.216 where: short stacking energy: -686.984 Base-Backbone interact. energy: -5.480 local terms energy: -773.193088 where: bonds (distance) C4'-P energy: -145.649 bonds (distance) P-C4' energy: -150.568 flat angles C4'-P-C4' energy: -160.116 flat angles P-C4'-P energy: -108.123 tors. eta vs tors. theta energy: -208.737 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2351.273495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.273495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.864842 (E_RNA) where: Base-Base interactions energy: -1559.521 where: short stacking energy: -660.664 Base-Backbone interact. energy: -5.796 local terms energy: -788.547696 where: bonds (distance) C4'-P energy: -155.802 bonds (distance) P-C4' energy: -152.755 flat angles C4'-P-C4' energy: -149.268 flat angles P-C4'-P energy: -110.361 tors. eta vs tors. theta energy: -220.361 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2224.354483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.354483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.827493 (E_RNA) where: Base-Base interactions energy: -1525.940 where: short stacking energy: -628.171 Base-Backbone interact. energy: -3.353 local terms energy: -702.535062 where: bonds (distance) C4'-P energy: -135.012 bonds (distance) P-C4' energy: -128.952 flat angles C4'-P-C4' energy: -137.837 flat angles P-C4'-P energy: -102.272 tors. eta vs tors. theta energy: -198.462 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2062.695885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.695885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.980021 (E_RNA) where: Base-Base interactions energy: -1419.329 where: short stacking energy: -599.222 Base-Backbone interact. energy: -5.934 local terms energy: -640.716835 where: bonds (distance) C4'-P energy: -128.832 bonds (distance) P-C4' energy: -121.038 flat angles C4'-P-C4' energy: -131.212 flat angles P-C4'-P energy: -86.328 tors. eta vs tors. theta energy: -173.307 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1927.337389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.337389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.080008 (E_RNA) where: Base-Base interactions energy: -1290.244 where: short stacking energy: -536.560 Base-Backbone interact. energy: -0.437 local terms energy: -641.398939 where: bonds (distance) C4'-P energy: -122.169 bonds (distance) P-C4' energy: -121.444 flat angles C4'-P-C4' energy: -140.235 flat angles P-C4'-P energy: -100.849 tors. eta vs tors. theta energy: -156.702 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1873.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.860680 (E_RNA) where: Base-Base interactions energy: -1255.453 where: short stacking energy: -539.753 Base-Backbone interact. energy: -2.745 local terms energy: -621.663645 where: bonds (distance) C4'-P energy: -125.804 bonds (distance) P-C4' energy: -120.834 flat angles C4'-P-C4' energy: -132.396 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -157.979 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1731.075640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.075640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.599012 (E_RNA) where: Base-Base interactions energy: -1146.229 where: short stacking energy: -512.057 Base-Backbone interact. energy: 5.290 local terms energy: -596.660261 where: bonds (distance) C4'-P energy: -124.173 bonds (distance) P-C4' energy: -140.202 flat angles C4'-P-C4' energy: -117.936 flat angles P-C4'-P energy: -72.286 tors. eta vs tors. theta energy: -142.062 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1502.320831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.320831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.447267 (E_RNA) where: Base-Base interactions energy: -1006.709 where: short stacking energy: -434.246 Base-Backbone interact. energy: -3.754 local terms energy: -507.984192 where: bonds (distance) C4'-P energy: -109.007 bonds (distance) P-C4' energy: -100.482 flat angles C4'-P-C4' energy: -121.775 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -98.138 Dist. restrs. and SS energy: 16.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1354.608947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.608947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.647668 (E_RNA) where: Base-Base interactions energy: -886.339 where: short stacking energy: -383.823 Base-Backbone interact. energy: 0.692 local terms energy: -476.000696 where: bonds (distance) C4'-P energy: -103.302 bonds (distance) P-C4' energy: -115.874 flat angles C4'-P-C4' energy: -115.174 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -92.683 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1281.910883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.910883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.582584 (E_RNA) where: Base-Base interactions energy: -830.298 where: short stacking energy: -345.799 Base-Backbone interact. energy: -1.190 local terms energy: -466.093953 where: bonds (distance) C4'-P energy: -112.137 bonds (distance) P-C4' energy: -104.601 flat angles C4'-P-C4' energy: -111.604 flat angles P-C4'-P energy: -62.587 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: 15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2412.787498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.787498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.674048 (E_RNA) where: Base-Base interactions energy: -1635.973 where: short stacking energy: -694.081 Base-Backbone interact. energy: -6.103 local terms energy: -772.598475 where: bonds (distance) C4'-P energy: -131.558 bonds (distance) P-C4' energy: -148.910 flat angles C4'-P-C4' energy: -166.420 flat angles P-C4'-P energy: -100.778 tors. eta vs tors. theta energy: -224.933 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2320.511786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.511786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.365499 (E_RNA) where: Base-Base interactions energy: -1588.613 where: short stacking energy: -672.246 Base-Backbone interact. energy: -5.123 local terms energy: -729.629855 where: bonds (distance) C4'-P energy: -148.248 bonds (distance) P-C4' energy: -136.015 flat angles C4'-P-C4' energy: -150.043 flat angles P-C4'-P energy: -89.519 tors. eta vs tors. theta energy: -205.805 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2275.056086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.056086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.692059 (E_RNA) where: Base-Base interactions energy: -1572.555 where: short stacking energy: -663.901 Base-Backbone interact. energy: -3.930 local terms energy: -704.207477 where: bonds (distance) C4'-P energy: -118.167 bonds (distance) P-C4' energy: -121.752 flat angles C4'-P-C4' energy: -162.562 flat angles P-C4'-P energy: -89.291 tors. eta vs tors. theta energy: -212.435 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2039.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.769966 (E_RNA) where: Base-Base interactions energy: -1379.731 where: short stacking energy: -580.875 Base-Backbone interact. energy: 2.942 local terms energy: -666.980930 where: bonds (distance) C4'-P energy: -126.854 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -143.618 flat angles P-C4'-P energy: -101.352 tors. eta vs tors. theta energy: -161.826 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1915.721680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.721680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.712949 (E_RNA) where: Base-Base interactions energy: -1289.810 where: short stacking energy: -541.249 Base-Backbone interact. energy: 5.806 local terms energy: -637.709092 where: bonds (distance) C4'-P energy: -124.263 bonds (distance) P-C4' energy: -121.873 flat angles C4'-P-C4' energy: -138.494 flat angles P-C4'-P energy: -97.003 tors. eta vs tors. theta energy: -156.076 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1802.401356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.401356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.463660 (E_RNA) where: Base-Base interactions energy: -1184.481 where: short stacking energy: -500.165 Base-Backbone interact. energy: -3.281 local terms energy: -623.701318 where: bonds (distance) C4'-P energy: -124.788 bonds (distance) P-C4' energy: -126.775 flat angles C4'-P-C4' energy: -131.145 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -146.892 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1685.983408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.983408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.870502 (E_RNA) where: Base-Base interactions energy: -1152.770 where: short stacking energy: -457.858 Base-Backbone interact. energy: -1.790 local terms energy: -535.310240 where: bonds (distance) C4'-P energy: -110.003 bonds (distance) P-C4' energy: -109.822 flat angles C4'-P-C4' energy: -119.189 flat angles P-C4'-P energy: -77.151 tors. eta vs tors. theta energy: -119.144 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1487.128476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.669944 (E_RNA) where: Base-Base interactions energy: -961.940 where: short stacking energy: -406.325 Base-Backbone interact. energy: -2.085 local terms energy: -535.644626 where: bonds (distance) C4'-P energy: -123.563 bonds (distance) P-C4' energy: -134.250 flat angles C4'-P-C4' energy: -133.598 flat angles P-C4'-P energy: -63.320 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1330.527681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.527681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.942715 (E_RNA) where: Base-Base interactions energy: -887.315 where: short stacking energy: -359.885 Base-Backbone interact. energy: 1.618 local terms energy: -461.245646 where: bonds (distance) C4'-P energy: -86.669 bonds (distance) P-C4' energy: -104.803 flat angles C4'-P-C4' energy: -123.426 flat angles P-C4'-P energy: -80.035 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 16.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1269.166058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.166058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.306262 (E_RNA) where: Base-Base interactions energy: -823.596 where: short stacking energy: -354.727 Base-Backbone interact. energy: -1.406 local terms energy: -450.304716 where: bonds (distance) C4'-P energy: -87.058 bonds (distance) P-C4' energy: -107.459 flat angles C4'-P-C4' energy: -123.627 flat angles P-C4'-P energy: -63.682 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2417.539254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.539254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.167620 (E_RNA) where: Base-Base interactions energy: -1650.923 where: short stacking energy: -696.946 Base-Backbone interact. energy: -2.129 local terms energy: -766.115770 where: bonds (distance) C4'-P energy: -139.248 bonds (distance) P-C4' energy: -126.223 flat angles C4'-P-C4' energy: -171.070 flat angles P-C4'-P energy: -108.513 tors. eta vs tors. theta energy: -221.062 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2332.226615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.226615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.876330 (E_RNA) where: Base-Base interactions energy: -1579.630 where: short stacking energy: -668.154 Base-Backbone interact. energy: -6.370 local terms energy: -748.876292 where: bonds (distance) C4'-P energy: -136.620 bonds (distance) P-C4' energy: -138.077 flat angles C4'-P-C4' energy: -162.791 flat angles P-C4'-P energy: -102.745 tors. eta vs tors. theta energy: -208.643 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2263.751897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.751897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.031625 (E_RNA) where: Base-Base interactions energy: -1544.201 where: short stacking energy: -657.326 Base-Backbone interact. energy: -0.552 local terms energy: -727.278226 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -145.674 flat angles C4'-P-C4' energy: -152.898 flat angles P-C4'-P energy: -97.808 tors. eta vs tors. theta energy: -208.739 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2055.828569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.828569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.410399 (E_RNA) where: Base-Base interactions energy: -1379.320 where: short stacking energy: -583.859 Base-Backbone interact. energy: -1.498 local terms energy: -676.592067 where: bonds (distance) C4'-P energy: -121.475 bonds (distance) P-C4' energy: -133.860 flat angles C4'-P-C4' energy: -149.938 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -182.000 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1921.846538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.846538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.133457 (E_RNA) where: Base-Base interactions energy: -1298.584 where: short stacking energy: -527.940 Base-Backbone interact. energy: -5.200 local terms energy: -621.349125 where: bonds (distance) C4'-P energy: -120.193 bonds (distance) P-C4' energy: -125.226 flat angles C4'-P-C4' energy: -137.799 flat angles P-C4'-P energy: -100.472 tors. eta vs tors. theta energy: -137.658 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1757.364839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.364839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.216629 (E_RNA) where: Base-Base interactions energy: -1160.821 where: short stacking energy: -479.170 Base-Backbone interact. energy: 3.971 local terms energy: -602.367516 where: bonds (distance) C4'-P energy: -125.938 bonds (distance) P-C4' energy: -126.738 flat angles C4'-P-C4' energy: -132.122 flat angles P-C4'-P energy: -82.711 tors. eta vs tors. theta energy: -134.858 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1690.605916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.605916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.926785 (E_RNA) where: Base-Base interactions energy: -1111.972 where: short stacking energy: -470.013 Base-Backbone interact. energy: 8.181 local terms energy: -591.136144 where: bonds (distance) C4'-P energy: -136.771 bonds (distance) P-C4' energy: -107.892 flat angles C4'-P-C4' energy: -124.452 flat angles P-C4'-P energy: -93.685 tors. eta vs tors. theta energy: -128.336 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1454.427609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.427609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.682787 (E_RNA) where: Base-Base interactions energy: -930.305 where: short stacking energy: -409.737 Base-Backbone interact. energy: -0.597 local terms energy: -527.780844 where: bonds (distance) C4'-P energy: -115.447 bonds (distance) P-C4' energy: -111.098 flat angles C4'-P-C4' energy: -123.267 flat angles P-C4'-P energy: -78.390 tors. eta vs tors. theta energy: -99.578 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1341.244920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.244920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.257236 (E_RNA) where: Base-Base interactions energy: -830.986 where: short stacking energy: -372.757 Base-Backbone interact. energy: -0.495 local terms energy: -528.776465 where: bonds (distance) C4'-P energy: -111.074 bonds (distance) P-C4' energy: -135.380 flat angles C4'-P-C4' energy: -131.015 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1278.325818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.460982 (E_RNA) where: Base-Base interactions energy: -820.715 where: short stacking energy: -343.857 Base-Backbone interact. energy: 5.226 local terms energy: -469.971460 where: bonds (distance) C4'-P energy: -105.572 bonds (distance) P-C4' energy: -113.924 flat angles C4'-P-C4' energy: -112.477 flat angles P-C4'-P energy: -68.808 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2433.496787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.496787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.014138 (E_RNA) where: Base-Base interactions energy: -1667.041 where: short stacking energy: -725.791 Base-Backbone interact. energy: 0.484 local terms energy: -768.457698 where: bonds (distance) C4'-P energy: -143.829 bonds (distance) P-C4' energy: -128.856 flat angles C4'-P-C4' energy: -153.111 flat angles P-C4'-P energy: -112.225 tors. eta vs tors. theta energy: -230.437 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2326.195542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.195542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.587470 (E_RNA) where: Base-Base interactions energy: -1607.914 where: short stacking energy: -673.523 Base-Backbone interact. energy: 5.191 local terms energy: -724.864921 where: bonds (distance) C4'-P energy: -133.751 bonds (distance) P-C4' energy: -143.918 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -105.672 tors. eta vs tors. theta energy: -194.734 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2301.235831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.235831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.551389 (E_RNA) where: Base-Base interactions energy: -1559.954 where: short stacking energy: -651.843 Base-Backbone interact. energy: -0.690 local terms energy: -748.906838 where: bonds (distance) C4'-P energy: -144.256 bonds (distance) P-C4' energy: -151.530 flat angles C4'-P-C4' energy: -150.899 flat angles P-C4'-P energy: -98.052 tors. eta vs tors. theta energy: -204.170 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2068.376967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.376967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.907160 (E_RNA) where: Base-Base interactions energy: -1395.512 where: short stacking energy: -619.732 Base-Backbone interact. energy: -4.271 local terms energy: -672.124295 where: bonds (distance) C4'-P energy: -121.084 bonds (distance) P-C4' energy: -143.913 flat angles C4'-P-C4' energy: -135.983 flat angles P-C4'-P energy: -96.523 tors. eta vs tors. theta energy: -174.622 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1928.133098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.133098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.917842 (E_RNA) where: Base-Base interactions energy: -1306.835 where: short stacking energy: -513.656 Base-Backbone interact. energy: -0.664 local terms energy: -630.417940 where: bonds (distance) C4'-P energy: -119.624 bonds (distance) P-C4' energy: -131.121 flat angles C4'-P-C4' energy: -150.966 flat angles P-C4'-P energy: -99.655 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1736.358700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.358700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.968487 (E_RNA) where: Base-Base interactions energy: -1159.645 where: short stacking energy: -485.110 Base-Backbone interact. energy: -0.016 local terms energy: -581.307767 where: bonds (distance) C4'-P energy: -122.463 bonds (distance) P-C4' energy: -121.413 flat angles C4'-P-C4' energy: -118.921 flat angles P-C4'-P energy: -92.502 tors. eta vs tors. theta energy: -126.009 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1663.135079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.135079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.490125 (E_RNA) where: Base-Base interactions energy: -1082.296 where: short stacking energy: -462.921 Base-Backbone interact. energy: 2.840 local terms energy: -589.033796 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -124.974 flat angles C4'-P-C4' energy: -134.255 flat angles P-C4'-P energy: -89.729 tors. eta vs tors. theta energy: -122.292 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1453.236683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.236683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.075752 (E_RNA) where: Base-Base interactions energy: -952.036 where: short stacking energy: -401.270 Base-Backbone interact. energy: 0.351 local terms energy: -509.391372 where: bonds (distance) C4'-P energy: -124.294 bonds (distance) P-C4' energy: -119.298 flat angles C4'-P-C4' energy: -105.734 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1317.055692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.055692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.003408 (E_RNA) where: Base-Base interactions energy: -866.059 where: short stacking energy: -354.539 Base-Backbone interact. energy: 0.606 local terms energy: -463.550632 where: bonds (distance) C4'-P energy: -93.249 bonds (distance) P-C4' energy: -120.289 flat angles C4'-P-C4' energy: -105.750 flat angles P-C4'-P energy: -72.864 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1278.142664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.142664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.909473 (E_RNA) where: Base-Base interactions energy: -831.984 where: short stacking energy: -332.980 Base-Backbone interact. energy: -1.616 local terms energy: -454.309220 where: bonds (distance) C4'-P energy: -87.948 bonds (distance) P-C4' energy: -108.165 flat angles C4'-P-C4' energy: -113.850 flat angles P-C4'-P energy: -66.488 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2439.694648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.694648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.777940 (E_RNA) where: Base-Base interactions energy: -1652.108 where: short stacking energy: -716.567 Base-Backbone interact. energy: -7.628 local terms energy: -782.042306 where: bonds (distance) C4'-P energy: -134.298 bonds (distance) P-C4' energy: -143.921 flat angles C4'-P-C4' energy: -152.821 flat angles P-C4'-P energy: -110.859 tors. eta vs tors. theta energy: -240.144 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2319.079124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.079124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.526812 (E_RNA) where: Base-Base interactions energy: -1598.429 where: short stacking energy: -676.146 Base-Backbone interact. energy: -5.870 local terms energy: -716.228441 where: bonds (distance) C4'-P energy: -139.325 bonds (distance) P-C4' energy: -132.826 flat angles C4'-P-C4' energy: -150.916 flat angles P-C4'-P energy: -96.340 tors. eta vs tors. theta energy: -196.822 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2287.957437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.957437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.748950 (E_RNA) where: Base-Base interactions energy: -1584.009 where: short stacking energy: -657.626 Base-Backbone interact. energy: -0.183 local terms energy: -712.557433 where: bonds (distance) C4'-P energy: -130.536 bonds (distance) P-C4' energy: -123.007 flat angles C4'-P-C4' energy: -156.601 flat angles P-C4'-P energy: -95.240 tors. eta vs tors. theta energy: -207.173 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2066.018860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.018860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.573805 (E_RNA) where: Base-Base interactions energy: -1418.633 where: short stacking energy: -580.564 Base-Backbone interact. energy: -4.737 local terms energy: -646.203893 where: bonds (distance) C4'-P energy: -106.656 bonds (distance) P-C4' energy: -122.842 flat angles C4'-P-C4' energy: -140.356 flat angles P-C4'-P energy: -97.755 tors. eta vs tors. theta energy: -178.596 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1909.350663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.350663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.040659 (E_RNA) where: Base-Base interactions energy: -1305.750 where: short stacking energy: -540.474 Base-Backbone interact. energy: 0.702 local terms energy: -606.992207 where: bonds (distance) C4'-P energy: -128.748 bonds (distance) P-C4' energy: -111.813 flat angles C4'-P-C4' energy: -137.293 flat angles P-C4'-P energy: -79.714 tors. eta vs tors. theta energy: -149.425 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1774.294661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.294661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.307120 (E_RNA) where: Base-Base interactions energy: -1197.819 where: short stacking energy: -496.018 Base-Backbone interact. energy: 0.286 local terms energy: -579.774269 where: bonds (distance) C4'-P energy: -110.104 bonds (distance) P-C4' energy: -106.435 flat angles C4'-P-C4' energy: -131.679 flat angles P-C4'-P energy: -87.600 tors. eta vs tors. theta energy: -143.955 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1635.904817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.904817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.031748 (E_RNA) where: Base-Base interactions energy: -1057.447 where: short stacking energy: -437.561 Base-Backbone interact. energy: -3.346 local terms energy: -579.238846 where: bonds (distance) C4'-P energy: -116.981 bonds (distance) P-C4' energy: -130.346 flat angles C4'-P-C4' energy: -131.216 flat angles P-C4'-P energy: -75.785 tors. eta vs tors. theta energy: -124.911 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1497.211697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.211697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.573301 (E_RNA) where: Base-Base interactions energy: -1005.534 where: short stacking energy: -406.236 Base-Backbone interact. energy: -2.212 local terms energy: -498.826933 where: bonds (distance) C4'-P energy: -85.672 bonds (distance) P-C4' energy: -115.080 flat angles C4'-P-C4' energy: -114.252 flat angles P-C4'-P energy: -85.245 tors. eta vs tors. theta energy: -98.577 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1334.018962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.018962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.265001 (E_RNA) where: Base-Base interactions energy: -857.490 where: short stacking energy: -353.918 Base-Backbone interact. energy: 1.903 local terms energy: -484.677356 where: bonds (distance) C4'-P energy: -113.261 bonds (distance) P-C4' energy: -123.507 flat angles C4'-P-C4' energy: -120.690 flat angles P-C4'-P energy: -71.874 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1330.889281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.889281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.714728 (E_RNA) where: Base-Base interactions energy: -868.128 where: short stacking energy: -355.841 Base-Backbone interact. energy: 0.404 local terms energy: -484.990529 where: bonds (distance) C4'-P energy: -121.134 bonds (distance) P-C4' energy: -122.398 flat angles C4'-P-C4' energy: -94.533 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: 21.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2451.082413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.108445 (E_RNA) where: Base-Base interactions energy: -1653.931 where: short stacking energy: -721.190 Base-Backbone interact. energy: -4.997 local terms energy: -794.180476 where: bonds (distance) C4'-P energy: -135.388 bonds (distance) P-C4' energy: -143.038 flat angles C4'-P-C4' energy: -161.436 flat angles P-C4'-P energy: -118.751 tors. eta vs tors. theta energy: -235.568 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2299.609435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.609435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.379261 (E_RNA) where: Base-Base interactions energy: -1587.310 where: short stacking energy: -668.538 Base-Backbone interact. energy: -2.915 local terms energy: -712.153607 where: bonds (distance) C4'-P energy: -138.428 bonds (distance) P-C4' energy: -122.256 flat angles C4'-P-C4' energy: -153.206 flat angles P-C4'-P energy: -100.739 tors. eta vs tors. theta energy: -197.526 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2274.743529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.743529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.283000 (E_RNA) where: Base-Base interactions energy: -1545.344 where: short stacking energy: -640.473 Base-Backbone interact. energy: -5.518 local terms energy: -731.420957 where: bonds (distance) C4'-P energy: -135.020 bonds (distance) P-C4' energy: -149.764 flat angles C4'-P-C4' energy: -151.155 flat angles P-C4'-P energy: -97.703 tors. eta vs tors. theta energy: -197.778 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2044.349753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.349753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.699159 (E_RNA) where: Base-Base interactions energy: -1390.424 where: short stacking energy: -572.277 Base-Backbone interact. energy: -6.564 local terms energy: -650.710405 where: bonds (distance) C4'-P energy: -119.968 bonds (distance) P-C4' energy: -134.706 flat angles C4'-P-C4' energy: -127.579 flat angles P-C4'-P energy: -86.882 tors. eta vs tors. theta energy: -181.575 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1914.745398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.745398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.752116 (E_RNA) where: Base-Base interactions energy: -1336.794 where: short stacking energy: -549.047 Base-Backbone interact. energy: 8.429 local terms energy: -594.386797 where: bonds (distance) C4'-P energy: -118.221 bonds (distance) P-C4' energy: -120.019 flat angles C4'-P-C4' energy: -125.868 flat angles P-C4'-P energy: -90.961 tors. eta vs tors. theta energy: -139.318 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1787.870651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.870651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.233622 (E_RNA) where: Base-Base interactions energy: -1193.340 where: short stacking energy: -539.343 Base-Backbone interact. energy: -3.776 local terms energy: -593.117181 where: bonds (distance) C4'-P energy: -112.707 bonds (distance) P-C4' energy: -126.041 flat angles C4'-P-C4' energy: -142.349 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -151.301 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1645.409690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.409690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.494119 (E_RNA) where: Base-Base interactions energy: -1094.842 where: short stacking energy: -480.846 Base-Backbone interact. energy: 4.707 local terms energy: -569.359470 where: bonds (distance) C4'-P energy: -111.535 bonds (distance) P-C4' energy: -125.790 flat angles C4'-P-C4' energy: -135.573 flat angles P-C4'-P energy: -75.209 tors. eta vs tors. theta energy: -121.253 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1469.026525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.026525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.476304 (E_RNA) where: Base-Base interactions energy: -975.118 where: short stacking energy: -406.747 Base-Backbone interact. energy: -1.970 local terms energy: -502.388474 where: bonds (distance) C4'-P energy: -106.404 bonds (distance) P-C4' energy: -105.521 flat angles C4'-P-C4' energy: -125.468 flat angles P-C4'-P energy: -66.135 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1368.906216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.906216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.697370 (E_RNA) where: Base-Base interactions energy: -887.301 where: short stacking energy: -368.503 Base-Backbone interact. energy: -4.320 local terms energy: -487.076541 where: bonds (distance) C4'-P energy: -103.987 bonds (distance) P-C4' energy: -105.036 flat angles C4'-P-C4' energy: -124.489 flat angles P-C4'-P energy: -65.893 tors. eta vs tors. theta energy: -87.672 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1283.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.212193 (E_RNA) where: Base-Base interactions energy: -867.729 where: short stacking energy: -363.102 Base-Backbone interact. energy: 1.765 local terms energy: -428.248365 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -118.932 flat angles C4'-P-C4' energy: -97.279 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 10.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2460.172226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.172226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.319341 (E_RNA) where: Base-Base interactions energy: -1671.535 where: short stacking energy: -733.423 Base-Backbone interact. energy: -6.389 local terms energy: -783.395590 where: bonds (distance) C4'-P energy: -125.694 bonds (distance) P-C4' energy: -152.679 flat angles C4'-P-C4' energy: -163.525 flat angles P-C4'-P energy: -105.398 tors. eta vs tors. theta energy: -236.099 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2316.270770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.270770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.010422 (E_RNA) where: Base-Base interactions energy: -1579.843 where: short stacking energy: -662.876 Base-Backbone interact. energy: -7.264 local terms energy: -730.902709 where: bonds (distance) C4'-P energy: -129.859 bonds (distance) P-C4' energy: -146.857 flat angles C4'-P-C4' energy: -151.063 flat angles P-C4'-P energy: -98.432 tors. eta vs tors. theta energy: -204.692 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2272.310323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.310323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.350580 (E_RNA) where: Base-Base interactions energy: -1554.747 where: short stacking energy: -660.814 Base-Backbone interact. energy: -0.132 local terms energy: -724.471368 where: bonds (distance) C4'-P energy: -113.266 bonds (distance) P-C4' energy: -127.580 flat angles C4'-P-C4' energy: -162.268 flat angles P-C4'-P energy: -105.188 tors. eta vs tors. theta energy: -216.170 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2048.019844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.019844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.711339 (E_RNA) where: Base-Base interactions energy: -1408.038 where: short stacking energy: -568.323 Base-Backbone interact. energy: -1.614 local terms energy: -645.058939 where: bonds (distance) C4'-P energy: -120.582 bonds (distance) P-C4' energy: -143.054 flat angles C4'-P-C4' energy: -146.697 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -158.454 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1845.714005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.714005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.284078 (E_RNA) where: Base-Base interactions energy: -1261.143 where: short stacking energy: -491.762 Base-Backbone interact. energy: -4.417 local terms energy: -582.723730 where: bonds (distance) C4'-P energy: -123.357 bonds (distance) P-C4' energy: -104.797 flat angles C4'-P-C4' energy: -137.459 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -133.900 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1799.108943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.108943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.689550 (E_RNA) where: Base-Base interactions energy: -1208.978 where: short stacking energy: -508.377 Base-Backbone interact. energy: -3.049 local terms energy: -591.662660 where: bonds (distance) C4'-P energy: -122.921 bonds (distance) P-C4' energy: -120.426 flat angles C4'-P-C4' energy: -129.199 flat angles P-C4'-P energy: -85.954 tors. eta vs tors. theta energy: -133.162 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1548.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.655757 (E_RNA) where: Base-Base interactions energy: -1018.520 where: short stacking energy: -431.966 Base-Backbone interact. energy: -2.535 local terms energy: -535.600806 where: bonds (distance) C4'-P energy: -119.053 bonds (distance) P-C4' energy: -119.105 flat angles C4'-P-C4' energy: -116.962 flat angles P-C4'-P energy: -69.166 tors. eta vs tors. theta energy: -111.315 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1465.004521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.285247 (E_RNA) where: Base-Base interactions energy: -945.497 where: short stacking energy: -379.100 Base-Backbone interact. energy: 0.638 local terms energy: -524.426444 where: bonds (distance) C4'-P energy: -104.399 bonds (distance) P-C4' energy: -134.382 flat angles C4'-P-C4' energy: -126.749 flat angles P-C4'-P energy: -78.383 tors. eta vs tors. theta energy: -80.515 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1399.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.897396 (E_RNA) where: Base-Base interactions energy: -886.172 where: short stacking energy: -389.575 Base-Backbone interact. energy: -1.680 local terms energy: -520.044985 where: bonds (distance) C4'-P energy: -110.714 bonds (distance) P-C4' energy: -121.834 flat angles C4'-P-C4' energy: -109.496 flat angles P-C4'-P energy: -81.083 tors. eta vs tors. theta energy: -96.919 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1288.055100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.055100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.643758 (E_RNA) where: Base-Base interactions energy: -805.569 where: short stacking energy: -351.951 Base-Backbone interact. energy: -2.024 local terms energy: -493.050557 where: bonds (distance) C4'-P energy: -113.054 bonds (distance) P-C4' energy: -126.032 flat angles C4'-P-C4' energy: -125.383 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 12.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2467.671161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.671161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.775654 (E_RNA) where: Base-Base interactions energy: -1682.291 where: short stacking energy: -709.465 Base-Backbone interact. energy: -2.358 local terms energy: -784.126194 where: bonds (distance) C4'-P energy: -129.413 bonds (distance) P-C4' energy: -140.706 flat angles C4'-P-C4' energy: -163.873 flat angles P-C4'-P energy: -116.953 tors. eta vs tors. theta energy: -233.181 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2292.852719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.852719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.267595 (E_RNA) where: Base-Base interactions energy: -1600.435 where: short stacking energy: -692.218 Base-Backbone interact. energy: -1.790 local terms energy: -693.042002 where: bonds (distance) C4'-P energy: -123.903 bonds (distance) P-C4' energy: -125.668 flat angles C4'-P-C4' energy: -146.073 flat angles P-C4'-P energy: -84.148 tors. eta vs tors. theta energy: -213.250 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2283.305849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.305849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.886552 (E_RNA) where: Base-Base interactions energy: -1558.656 where: short stacking energy: -618.027 Base-Backbone interact. energy: -0.611 local terms energy: -730.619358 where: bonds (distance) C4'-P energy: -129.614 bonds (distance) P-C4' energy: -141.276 flat angles C4'-P-C4' energy: -149.906 flat angles P-C4'-P energy: -108.299 tors. eta vs tors. theta energy: -201.523 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2047.983546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.983546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.173442 (E_RNA) where: Base-Base interactions energy: -1417.372 where: short stacking energy: -574.530 Base-Backbone interact. energy: 0.725 local terms energy: -638.526648 where: bonds (distance) C4'-P energy: -131.631 bonds (distance) P-C4' energy: -113.884 flat angles C4'-P-C4' energy: -128.031 flat angles P-C4'-P energy: -90.894 tors. eta vs tors. theta energy: -174.086 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1831.718291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.718291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.640599 (E_RNA) where: Base-Base interactions energy: -1218.435 where: short stacking energy: -508.875 Base-Backbone interact. energy: -4.838 local terms energy: -613.366879 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -115.396 flat angles C4'-P-C4' energy: -138.142 flat angles P-C4'-P energy: -96.752 tors. eta vs tors. theta energy: -139.058 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1775.691344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.691344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.767047 (E_RNA) where: Base-Base interactions energy: -1158.606 where: short stacking energy: -496.648 Base-Backbone interact. energy: -1.422 local terms energy: -619.739065 where: bonds (distance) C4'-P energy: -136.857 bonds (distance) P-C4' energy: -130.876 flat angles C4'-P-C4' energy: -129.148 flat angles P-C4'-P energy: -86.201 tors. eta vs tors. theta energy: -136.658 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1587.848575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.848575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.151631 (E_RNA) where: Base-Base interactions energy: -1052.735 where: short stacking energy: -423.823 Base-Backbone interact. energy: 0.672 local terms energy: -539.089217 where: bonds (distance) C4'-P energy: -103.739 bonds (distance) P-C4' energy: -119.326 flat angles C4'-P-C4' energy: -117.488 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -113.454 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1487.991532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.991532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.323084 (E_RNA) where: Base-Base interactions energy: -986.605 where: short stacking energy: -437.002 Base-Backbone interact. energy: 3.355 local terms energy: -512.072907 where: bonds (distance) C4'-P energy: -107.643 bonds (distance) P-C4' energy: -120.919 flat angles C4'-P-C4' energy: -116.188 flat angles P-C4'-P energy: -69.680 tors. eta vs tors. theta energy: -97.642 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1467.333229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.333229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.472044 (E_RNA) where: Base-Base interactions energy: -968.647 where: short stacking energy: -401.029 Base-Backbone interact. energy: -1.045 local terms energy: -504.780429 where: bonds (distance) C4'-P energy: -99.867 bonds (distance) P-C4' energy: -117.932 flat angles C4'-P-C4' energy: -100.552 flat angles P-C4'-P energy: -75.490 tors. eta vs tors. theta energy: -110.940 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1285.714149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.714149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.048562 (E_RNA) where: Base-Base interactions energy: -812.629 where: short stacking energy: -355.420 Base-Backbone interact. energy: -0.539 local terms energy: -483.881239 where: bonds (distance) C4'-P energy: -116.241 bonds (distance) P-C4' energy: -99.377 flat angles C4'-P-C4' energy: -98.271 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -100.032 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2444.041974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.700227 (E_RNA) where: Base-Base interactions energy: -1658.297 where: short stacking energy: -719.526 Base-Backbone interact. energy: -4.616 local terms energy: -782.786745 where: bonds (distance) C4'-P energy: -139.772 bonds (distance) P-C4' energy: -130.997 flat angles C4'-P-C4' energy: -160.477 flat angles P-C4'-P energy: -116.119 tors. eta vs tors. theta energy: -235.422 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2341.282619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.282619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.822772 (E_RNA) where: Base-Base interactions energy: -1588.121 where: short stacking energy: -676.061 Base-Backbone interact. energy: -0.689 local terms energy: -760.012726 where: bonds (distance) C4'-P energy: -141.521 bonds (distance) P-C4' energy: -146.844 flat angles C4'-P-C4' energy: -145.154 flat angles P-C4'-P energy: -104.699 tors. eta vs tors. theta energy: -221.795 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2240.749761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.749761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.000712 (E_RNA) where: Base-Base interactions energy: -1578.637 where: short stacking energy: -643.626 Base-Backbone interact. energy: 4.131 local terms energy: -668.494625 where: bonds (distance) C4'-P energy: -134.802 bonds (distance) P-C4' energy: -112.922 flat angles C4'-P-C4' energy: -137.176 flat angles P-C4'-P energy: -90.936 tors. eta vs tors. theta energy: -192.659 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2055.294217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.294217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.957931 (E_RNA) where: Base-Base interactions energy: -1384.063 where: short stacking energy: -573.084 Base-Backbone interact. energy: -4.965 local terms energy: -673.929843 where: bonds (distance) C4'-P energy: -126.115 bonds (distance) P-C4' energy: -134.402 flat angles C4'-P-C4' energy: -150.575 flat angles P-C4'-P energy: -102.923 tors. eta vs tors. theta energy: -159.915 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1859.860246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.860246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.483852 (E_RNA) where: Base-Base interactions energy: -1239.831 where: short stacking energy: -523.003 Base-Backbone interact. energy: 0.990 local terms energy: -626.642595 where: bonds (distance) C4'-P energy: -111.176 bonds (distance) P-C4' energy: -120.654 flat angles C4'-P-C4' energy: -146.231 flat angles P-C4'-P energy: -98.527 tors. eta vs tors. theta energy: -150.054 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1837.282375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.282375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.151661 (E_RNA) where: Base-Base interactions energy: -1241.267 where: short stacking energy: -530.002 Base-Backbone interact. energy: 1.420 local terms energy: -604.305187 where: bonds (distance) C4'-P energy: -130.678 bonds (distance) P-C4' energy: -107.634 flat angles C4'-P-C4' energy: -138.445 flat angles P-C4'-P energy: -84.187 tors. eta vs tors. theta energy: -143.361 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1472.263191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.263191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.229670 (E_RNA) where: Base-Base interactions energy: -937.966 where: short stacking energy: -434.073 Base-Backbone interact. energy: -3.518 local terms energy: -543.746237 where: bonds (distance) C4'-P energy: -111.077 bonds (distance) P-C4' energy: -118.540 flat angles C4'-P-C4' energy: -116.637 flat angles P-C4'-P energy: -77.143 tors. eta vs tors. theta energy: -120.349 Dist. restrs. and SS energy: 12.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1477.912093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.912093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.287684 (E_RNA) where: Base-Base interactions energy: -954.700 where: short stacking energy: -409.750 Base-Backbone interact. energy: 3.333 local terms energy: -538.921041 where: bonds (distance) C4'-P energy: -103.378 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -131.212 flat angles P-C4'-P energy: -80.336 tors. eta vs tors. theta energy: -111.186 Dist. restrs. and SS energy: 12.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1466.861528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.861528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.508005 (E_RNA) where: Base-Base interactions energy: -964.641 where: short stacking energy: -406.437 Base-Backbone interact. energy: -4.716 local terms energy: -503.150755 where: bonds (distance) C4'-P energy: -93.248 bonds (distance) P-C4' energy: -108.868 flat angles C4'-P-C4' energy: -107.587 flat angles P-C4'-P energy: -85.213 tors. eta vs tors. theta energy: -108.235 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1279.277164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.277164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.018152 (E_RNA) where: Base-Base interactions energy: -822.998 where: short stacking energy: -359.509 Base-Backbone interact. energy: -0.871 local terms energy: -467.149251 where: bonds (distance) C4'-P energy: -108.217 bonds (distance) P-C4' energy: -95.376 flat angles C4'-P-C4' energy: -120.653 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2454.342804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.342804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.286041 (E_RNA) where: Base-Base interactions energy: -1674.788 where: short stacking energy: -732.456 Base-Backbone interact. energy: -4.587 local terms energy: -776.910926 where: bonds (distance) C4'-P energy: -130.872 bonds (distance) P-C4' energy: -140.279 flat angles C4'-P-C4' energy: -161.689 flat angles P-C4'-P energy: -106.944 tors. eta vs tors. theta energy: -237.127 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2319.905508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.905508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.388791 (E_RNA) where: Base-Base interactions energy: -1598.623 where: short stacking energy: -665.830 Base-Backbone interact. energy: 1.123 local terms energy: -729.888681 where: bonds (distance) C4'-P energy: -132.263 bonds (distance) P-C4' energy: -132.126 flat angles C4'-P-C4' energy: -159.106 flat angles P-C4'-P energy: -102.142 tors. eta vs tors. theta energy: -204.251 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2250.009607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.962669 (E_RNA) where: Base-Base interactions energy: -1525.957 where: short stacking energy: -647.787 Base-Backbone interact. energy: -0.756 local terms energy: -725.250141 where: bonds (distance) C4'-P energy: -130.236 bonds (distance) P-C4' energy: -148.333 flat angles C4'-P-C4' energy: -149.592 flat angles P-C4'-P energy: -100.574 tors. eta vs tors. theta energy: -196.514 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2013.018762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.018762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.037642 (E_RNA) where: Base-Base interactions energy: -1349.193 where: short stacking energy: -553.309 Base-Backbone interact. energy: -2.685 local terms energy: -668.159682 where: bonds (distance) C4'-P energy: -121.757 bonds (distance) P-C4' energy: -142.519 flat angles C4'-P-C4' energy: -135.975 flat angles P-C4'-P energy: -107.421 tors. eta vs tors. theta energy: -160.488 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1827.449038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.449038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.808327 (E_RNA) where: Base-Base interactions energy: -1221.796 where: short stacking energy: -507.094 Base-Backbone interact. energy: -2.412 local terms energy: -605.601105 where: bonds (distance) C4'-P energy: -123.821 bonds (distance) P-C4' energy: -134.201 flat angles C4'-P-C4' energy: -137.178 flat angles P-C4'-P energy: -90.926 tors. eta vs tors. theta energy: -119.475 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1825.256968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.256968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.299982 (E_RNA) where: Base-Base interactions energy: -1199.695 where: short stacking energy: -523.151 Base-Backbone interact. energy: -6.967 local terms energy: -627.637318 where: bonds (distance) C4'-P energy: -103.480 bonds (distance) P-C4' energy: -136.321 flat angles C4'-P-C4' energy: -140.255 flat angles P-C4'-P energy: -90.304 tors. eta vs tors. theta energy: -157.277 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1535.964948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.945838 (E_RNA) where: Base-Base interactions energy: -996.915 where: short stacking energy: -440.518 Base-Backbone interact. energy: -4.346 local terms energy: -540.684375 where: bonds (distance) C4'-P energy: -116.643 bonds (distance) P-C4' energy: -120.554 flat angles C4'-P-C4' energy: -127.066 flat angles P-C4'-P energy: -81.799 tors. eta vs tors. theta energy: -94.622 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1491.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.924081 (E_RNA) where: Base-Base interactions energy: -957.950 where: short stacking energy: -424.743 Base-Backbone interact. energy: 3.311 local terms energy: -546.284858 where: bonds (distance) C4'-P energy: -119.376 bonds (distance) P-C4' energy: -126.977 flat angles C4'-P-C4' energy: -122.623 flat angles P-C4'-P energy: -78.241 tors. eta vs tors. theta energy: -99.067 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1426.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.220651 (E_RNA) where: Base-Base interactions energy: -930.198 where: short stacking energy: -381.555 Base-Backbone interact. energy: 5.693 local terms energy: -509.715406 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -122.589 flat angles C4'-P-C4' energy: -117.097 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1231.887170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.887170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.006069 (E_RNA) where: Base-Base interactions energy: -793.119 where: short stacking energy: -328.704 Base-Backbone interact. energy: -1.721 local terms energy: -446.166081 where: bonds (distance) C4'-P energy: -91.562 bonds (distance) P-C4' energy: -117.666 flat angles C4'-P-C4' energy: -110.855 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2442.022564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.022564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.399422 (E_RNA) where: Base-Base interactions energy: -1671.191 where: short stacking energy: -710.489 Base-Backbone interact. energy: -5.969 local terms energy: -767.239012 where: bonds (distance) C4'-P energy: -140.150 bonds (distance) P-C4' energy: -124.898 flat angles C4'-P-C4' energy: -159.317 flat angles P-C4'-P energy: -109.230 tors. eta vs tors. theta energy: -233.644 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2316.681961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.681961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.643287 (E_RNA) where: Base-Base interactions energy: -1595.008 where: short stacking energy: -665.733 Base-Backbone interact. energy: 1.015 local terms energy: -729.651103 where: bonds (distance) C4'-P energy: -114.263 bonds (distance) P-C4' energy: -148.101 flat angles C4'-P-C4' energy: -154.050 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -213.235 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2236.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.235318 (E_RNA) where: Base-Base interactions energy: -1538.355 where: short stacking energy: -611.822 Base-Backbone interact. energy: -2.619 local terms energy: -698.261351 where: bonds (distance) C4'-P energy: -133.870 bonds (distance) P-C4' energy: -132.409 flat angles C4'-P-C4' energy: -163.561 flat angles P-C4'-P energy: -87.087 tors. eta vs tors. theta energy: -181.335 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1993.937645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.937645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.094402 (E_RNA) where: Base-Base interactions energy: -1363.879 where: short stacking energy: -590.516 Base-Backbone interact. energy: -3.536 local terms energy: -635.680020 where: bonds (distance) C4'-P energy: -124.892 bonds (distance) P-C4' energy: -129.998 flat angles C4'-P-C4' energy: -127.109 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -166.223 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1798.350820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.350820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.981232 (E_RNA) where: Base-Base interactions energy: -1219.344 where: short stacking energy: -510.463 Base-Backbone interact. energy: 4.044 local terms energy: -589.681925 where: bonds (distance) C4'-P energy: -112.177 bonds (distance) P-C4' energy: -119.788 flat angles C4'-P-C4' energy: -133.780 flat angles P-C4'-P energy: -88.204 tors. eta vs tors. theta energy: -135.733 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1780.860193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.860193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.595859 (E_RNA) where: Base-Base interactions energy: -1214.510 where: short stacking energy: -513.509 Base-Backbone interact. energy: 4.350 local terms energy: -577.436590 where: bonds (distance) C4'-P energy: -103.299 bonds (distance) P-C4' energy: -115.453 flat angles C4'-P-C4' energy: -143.224 flat angles P-C4'-P energy: -77.435 tors. eta vs tors. theta energy: -138.025 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1530.140486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.140486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.510407 (E_RNA) where: Base-Base interactions energy: -1000.019 where: short stacking energy: -424.303 Base-Backbone interact. energy: 0.774 local terms energy: -538.265567 where: bonds (distance) C4'-P energy: -110.304 bonds (distance) P-C4' energy: -125.221 flat angles C4'-P-C4' energy: -107.283 flat angles P-C4'-P energy: -76.648 tors. eta vs tors. theta energy: -118.810 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1508.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.730681 (E_RNA) where: Base-Base interactions energy: -968.037 where: short stacking energy: -437.214 Base-Backbone interact. energy: -2.678 local terms energy: -544.015794 where: bonds (distance) C4'-P energy: -111.603 bonds (distance) P-C4' energy: -118.342 flat angles C4'-P-C4' energy: -129.418 flat angles P-C4'-P energy: -79.253 tors. eta vs tors. theta energy: -105.399 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1478.995677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.995677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.278535 (E_RNA) where: Base-Base interactions energy: -960.843 where: short stacking energy: -413.622 Base-Backbone interact. energy: -1.190 local terms energy: -520.245244 where: bonds (distance) C4'-P energy: -107.747 bonds (distance) P-C4' energy: -113.505 flat angles C4'-P-C4' energy: -124.945 flat angles P-C4'-P energy: -76.278 tors. eta vs tors. theta energy: -97.770 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1236.541192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.541192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.979517 (E_RNA) where: Base-Base interactions energy: -790.708 where: short stacking energy: -339.095 Base-Backbone interact. energy: 0.188 local terms energy: -460.459483 where: bonds (distance) C4'-P energy: -89.382 bonds (distance) P-C4' energy: -116.008 flat angles C4'-P-C4' energy: -112.127 flat angles P-C4'-P energy: -71.890 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: 14.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2442.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.092859 (E_RNA) where: Base-Base interactions energy: -1668.223 where: short stacking energy: -721.719 Base-Backbone interact. energy: -2.994 local terms energy: -772.875385 where: bonds (distance) C4'-P energy: -142.523 bonds (distance) P-C4' energy: -144.306 flat angles C4'-P-C4' energy: -162.781 flat angles P-C4'-P energy: -97.487 tors. eta vs tors. theta energy: -225.777 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2299.741046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.741046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.128166 (E_RNA) where: Base-Base interactions energy: -1578.910 where: short stacking energy: -652.856 Base-Backbone interact. energy: -0.937 local terms energy: -728.280869 where: bonds (distance) C4'-P energy: -117.322 bonds (distance) P-C4' energy: -145.977 flat angles C4'-P-C4' energy: -153.234 flat angles P-C4'-P energy: -102.995 tors. eta vs tors. theta energy: -208.753 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2242.054305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.054305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.229998 (E_RNA) where: Base-Base interactions energy: -1561.411 where: short stacking energy: -607.790 Base-Backbone interact. energy: -1.846 local terms energy: -681.972466 where: bonds (distance) C4'-P energy: -123.777 bonds (distance) P-C4' energy: -127.166 flat angles C4'-P-C4' energy: -145.973 flat angles P-C4'-P energy: -89.443 tors. eta vs tors. theta energy: -195.613 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1965.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.865700 (E_RNA) where: Base-Base interactions energy: -1308.645 where: short stacking energy: -573.641 Base-Backbone interact. energy: -4.432 local terms energy: -661.788301 where: bonds (distance) C4'-P energy: -141.536 bonds (distance) P-C4' energy: -119.700 flat angles C4'-P-C4' energy: -140.900 flat angles P-C4'-P energy: -90.127 tors. eta vs tors. theta energy: -169.525 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1867.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.528183 (E_RNA) where: Base-Base interactions energy: -1278.871 where: short stacking energy: -542.716 Base-Backbone interact. energy: 1.179 local terms energy: -595.836414 where: bonds (distance) C4'-P energy: -112.635 bonds (distance) P-C4' energy: -120.260 flat angles C4'-P-C4' energy: -123.885 flat angles P-C4'-P energy: -102.519 tors. eta vs tors. theta energy: -136.538 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1801.635713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.635713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.763330 (E_RNA) where: Base-Base interactions energy: -1211.257 where: short stacking energy: -518.821 Base-Backbone interact. energy: -1.794 local terms energy: -592.712042 where: bonds (distance) C4'-P energy: -125.508 bonds (distance) P-C4' energy: -108.552 flat angles C4'-P-C4' energy: -133.935 flat angles P-C4'-P energy: -76.373 tors. eta vs tors. theta energy: -148.343 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1470.794694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.794694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.249913 (E_RNA) where: Base-Base interactions energy: -961.357 where: short stacking energy: -425.566 Base-Backbone interact. energy: 6.384 local terms energy: -528.277581 where: bonds (distance) C4'-P energy: -108.492 bonds (distance) P-C4' energy: -121.596 flat angles C4'-P-C4' energy: -124.578 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -102.682 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1528.725505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.725505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.533365 (E_RNA) where: Base-Base interactions energy: -981.736 where: short stacking energy: -451.307 Base-Backbone interact. energy: 8.098 local terms energy: -562.895488 where: bonds (distance) C4'-P energy: -138.025 bonds (distance) P-C4' energy: -120.794 flat angles C4'-P-C4' energy: -131.950 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -116.024 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1461.356064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.356064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.285188 (E_RNA) where: Base-Base interactions energy: -959.308 where: short stacking energy: -408.661 Base-Backbone interact. energy: -2.763 local terms energy: -507.214598 where: bonds (distance) C4'-P energy: -99.492 bonds (distance) P-C4' energy: -129.894 flat angles C4'-P-C4' energy: -120.952 flat angles P-C4'-P energy: -62.502 tors. eta vs tors. theta energy: -94.375 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1368.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.311328 (E_RNA) where: Base-Base interactions energy: -919.442 where: short stacking energy: -391.159 Base-Backbone interact. energy: 3.845 local terms energy: -461.714421 where: bonds (distance) C4'-P energy: -101.040 bonds (distance) P-C4' energy: -108.014 flat angles C4'-P-C4' energy: -98.034 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -81.394 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2432.455478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.455478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.890040 (E_RNA) where: Base-Base interactions energy: -1661.063 where: short stacking energy: -717.483 Base-Backbone interact. energy: -5.913 local terms energy: -766.914440 where: bonds (distance) C4'-P energy: -132.767 bonds (distance) P-C4' energy: -152.934 flat angles C4'-P-C4' energy: -149.573 flat angles P-C4'-P energy: -108.476 tors. eta vs tors. theta energy: -223.165 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2289.540370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.540370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.531014 (E_RNA) where: Base-Base interactions energy: -1574.671 where: short stacking energy: -646.217 Base-Backbone interact. energy: -3.773 local terms energy: -719.087415 where: bonds (distance) C4'-P energy: -129.936 bonds (distance) P-C4' energy: -130.028 flat angles C4'-P-C4' energy: -151.150 flat angles P-C4'-P energy: -106.043 tors. eta vs tors. theta energy: -201.931 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2237.555605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.555605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.284655 (E_RNA) where: Base-Base interactions energy: -1553.232 where: short stacking energy: -632.926 Base-Backbone interact. energy: -2.848 local terms energy: -683.204902 where: bonds (distance) C4'-P energy: -131.777 bonds (distance) P-C4' energy: -133.560 flat angles C4'-P-C4' energy: -150.609 flat angles P-C4'-P energy: -80.735 tors. eta vs tors. theta energy: -186.524 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2070.366109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.366109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.103403 (E_RNA) where: Base-Base interactions energy: -1402.572 where: short stacking energy: -589.403 Base-Backbone interact. energy: -4.708 local terms energy: -669.823503 where: bonds (distance) C4'-P energy: -136.824 bonds (distance) P-C4' energy: -117.102 flat angles C4'-P-C4' energy: -141.107 flat angles P-C4'-P energy: -94.789 tors. eta vs tors. theta energy: -180.001 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1836.947471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.947471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.143609 (E_RNA) where: Base-Base interactions energy: -1242.270 where: short stacking energy: -510.788 Base-Backbone interact. energy: 1.513 local terms energy: -601.386549 where: bonds (distance) C4'-P energy: -96.297 bonds (distance) P-C4' energy: -141.050 flat angles C4'-P-C4' energy: -147.341 flat angles P-C4'-P energy: -91.257 tors. eta vs tors. theta energy: -125.442 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1837.837098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.837098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.224958 (E_RNA) where: Base-Base interactions energy: -1237.056 where: short stacking energy: -503.008 Base-Backbone interact. energy: 0.010 local terms energy: -604.178860 where: bonds (distance) C4'-P energy: -121.792 bonds (distance) P-C4' energy: -121.975 flat angles C4'-P-C4' energy: -125.413 flat angles P-C4'-P energy: -85.379 tors. eta vs tors. theta energy: -149.620 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1562.851628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.851628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.116539 (E_RNA) where: Base-Base interactions energy: -992.752 where: short stacking energy: -451.944 Base-Backbone interact. energy: -1.945 local terms energy: -572.419209 where: bonds (distance) C4'-P energy: -132.398 bonds (distance) P-C4' energy: -137.770 flat angles C4'-P-C4' energy: -114.341 flat angles P-C4'-P energy: -84.034 tors. eta vs tors. theta energy: -103.876 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1474.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.560998 (E_RNA) where: Base-Base interactions energy: -960.441 where: short stacking energy: -401.892 Base-Backbone interact. energy: -2.812 local terms energy: -521.308072 where: bonds (distance) C4'-P energy: -120.585 bonds (distance) P-C4' energy: -116.701 flat angles C4'-P-C4' energy: -96.183 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -108.429 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1455.348696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.348696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.929595 (E_RNA) where: Base-Base interactions energy: -950.039 where: short stacking energy: -410.600 Base-Backbone interact. energy: -0.637 local terms energy: -512.254253 where: bonds (distance) C4'-P energy: -113.985 bonds (distance) P-C4' energy: -106.607 flat angles C4'-P-C4' energy: -112.642 flat angles P-C4'-P energy: -70.997 tors. eta vs tors. theta energy: -108.024 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1327.494986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.494986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.214284 (E_RNA) where: Base-Base interactions energy: -844.186 where: short stacking energy: -350.018 Base-Backbone interact. energy: -2.686 local terms energy: -496.343175 where: bonds (distance) C4'-P energy: -109.834 bonds (distance) P-C4' energy: -118.222 flat angles C4'-P-C4' energy: -101.027 flat angles P-C4'-P energy: -78.467 tors. eta vs tors. theta energy: -88.793 Dist. restrs. and SS energy: 15.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2417.424892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.424892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.045046 (E_RNA) where: Base-Base interactions energy: -1655.309 where: short stacking energy: -720.107 Base-Backbone interact. energy: -3.540 local terms energy: -760.196260 where: bonds (distance) C4'-P energy: -143.721 bonds (distance) P-C4' energy: -128.169 flat angles C4'-P-C4' energy: -159.154 flat angles P-C4'-P energy: -96.594 tors. eta vs tors. theta energy: -232.558 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2301.627146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.627146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.177077 (E_RNA) where: Base-Base interactions energy: -1591.464 where: short stacking energy: -670.350 Base-Backbone interact. energy: -2.014 local terms energy: -714.699415 where: bonds (distance) C4'-P energy: -121.597 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -158.803 flat angles P-C4'-P energy: -108.749 tors. eta vs tors. theta energy: -200.650 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2256.867833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.867833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.198747 (E_RNA) where: Base-Base interactions energy: -1564.014 where: short stacking energy: -664.245 Base-Backbone interact. energy: -3.815 local terms energy: -692.369523 where: bonds (distance) C4'-P energy: -117.260 bonds (distance) P-C4' energy: -115.443 flat angles C4'-P-C4' energy: -160.290 flat angles P-C4'-P energy: -101.628 tors. eta vs tors. theta energy: -197.748 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2066.801788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.801788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.577695 (E_RNA) where: Base-Base interactions energy: -1379.178 where: short stacking energy: -591.287 Base-Backbone interact. energy: -4.895 local terms energy: -691.505533 where: bonds (distance) C4'-P energy: -133.828 bonds (distance) P-C4' energy: -129.803 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -97.500 tors. eta vs tors. theta energy: -188.116 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1919.964066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.964066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.042051 (E_RNA) where: Base-Base interactions energy: -1284.307 where: short stacking energy: -592.400 Base-Backbone interact. energy: 4.689 local terms energy: -642.424117 where: bonds (distance) C4'-P energy: -124.200 bonds (distance) P-C4' energy: -113.274 flat angles C4'-P-C4' energy: -154.975 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -168.225 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1791.517058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.517058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.253197 (E_RNA) where: Base-Base interactions energy: -1190.361 where: short stacking energy: -493.728 Base-Backbone interact. energy: -0.882 local terms energy: -608.010039 where: bonds (distance) C4'-P energy: -119.375 bonds (distance) P-C4' energy: -124.536 flat angles C4'-P-C4' energy: -146.996 flat angles P-C4'-P energy: -79.877 tors. eta vs tors. theta energy: -137.226 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1516.768534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.768534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.122546 (E_RNA) where: Base-Base interactions energy: -983.046 where: short stacking energy: -408.145 Base-Backbone interact. energy: 0.038 local terms energy: -540.114271 where: bonds (distance) C4'-P energy: -119.320 bonds (distance) P-C4' energy: -127.218 flat angles C4'-P-C4' energy: -116.802 flat angles P-C4'-P energy: -83.194 tors. eta vs tors. theta energy: -93.580 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1489.729774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.729774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.520108 (E_RNA) where: Base-Base interactions energy: -964.446 where: short stacking energy: -408.708 Base-Backbone interact. energy: -1.331 local terms energy: -535.743260 where: bonds (distance) C4'-P energy: -106.884 bonds (distance) P-C4' energy: -111.837 flat angles C4'-P-C4' energy: -133.894 flat angles P-C4'-P energy: -79.388 tors. eta vs tors. theta energy: -103.739 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1375.462971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.462971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.227010 (E_RNA) where: Base-Base interactions energy: -884.070 where: short stacking energy: -369.916 Base-Backbone interact. energy: -4.066 local terms energy: -495.090792 where: bonds (distance) C4'-P energy: -86.804 bonds (distance) P-C4' energy: -134.247 flat angles C4'-P-C4' energy: -107.977 flat angles P-C4'-P energy: -69.235 tors. eta vs tors. theta energy: -96.827 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1342.211220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.211220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.104080 (E_RNA) where: Base-Base interactions energy: -892.677 where: short stacking energy: -357.683 Base-Backbone interact. energy: -0.420 local terms energy: -452.007193 where: bonds (distance) C4'-P energy: -86.107 bonds (distance) P-C4' energy: -115.841 flat angles C4'-P-C4' energy: -95.936 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2451.001947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.001947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.253469 (E_RNA) where: Base-Base interactions energy: -1662.239 where: short stacking energy: -725.761 Base-Backbone interact. energy: -5.005 local terms energy: -786.009304 where: bonds (distance) C4'-P energy: -137.355 bonds (distance) P-C4' energy: -135.821 flat angles C4'-P-C4' energy: -161.594 flat angles P-C4'-P energy: -120.261 tors. eta vs tors. theta energy: -230.978 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2303.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.184989 (E_RNA) where: Base-Base interactions energy: -1570.317 where: short stacking energy: -694.741 Base-Backbone interact. energy: -0.739 local terms energy: -739.128741 where: bonds (distance) C4'-P energy: -145.892 bonds (distance) P-C4' energy: -135.144 flat angles C4'-P-C4' energy: -155.133 flat angles P-C4'-P energy: -93.621 tors. eta vs tors. theta energy: -209.338 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2234.183205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.183205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.930961 (E_RNA) where: Base-Base interactions energy: -1539.730 where: short stacking energy: -643.550 Base-Backbone interact. energy: -6.987 local terms energy: -689.213265 where: bonds (distance) C4'-P energy: -132.223 bonds (distance) P-C4' energy: -124.870 flat angles C4'-P-C4' energy: -151.178 flat angles P-C4'-P energy: -92.649 tors. eta vs tors. theta energy: -188.293 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2064.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.157793 (E_RNA) where: Base-Base interactions energy: -1385.125 where: short stacking energy: -611.638 Base-Backbone interact. energy: -2.746 local terms energy: -687.287336 where: bonds (distance) C4'-P energy: -138.201 bonds (distance) P-C4' energy: -132.433 flat angles C4'-P-C4' energy: -140.720 flat angles P-C4'-P energy: -101.729 tors. eta vs tors. theta energy: -174.204 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1945.230712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.230712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.218727 (E_RNA) where: Base-Base interactions energy: -1287.960 where: short stacking energy: -559.332 Base-Backbone interact. energy: -3.966 local terms energy: -655.292212 where: bonds (distance) C4'-P energy: -117.954 bonds (distance) P-C4' energy: -131.427 flat angles C4'-P-C4' energy: -149.627 flat angles P-C4'-P energy: -91.283 tors. eta vs tors. theta energy: -165.001 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1772.668163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.668163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.679598 (E_RNA) where: Base-Base interactions energy: -1179.197 where: short stacking energy: -516.818 Base-Backbone interact. energy: 6.233 local terms energy: -611.715601 where: bonds (distance) C4'-P energy: -126.331 bonds (distance) P-C4' energy: -132.964 flat angles C4'-P-C4' energy: -136.297 flat angles P-C4'-P energy: -71.867 tors. eta vs tors. theta energy: -144.257 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1571.358431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.358431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.698072 (E_RNA) where: Base-Base interactions energy: -1004.661 where: short stacking energy: -413.137 Base-Backbone interact. energy: 4.179 local terms energy: -575.215664 where: bonds (distance) C4'-P energy: -113.990 bonds (distance) P-C4' energy: -129.741 flat angles C4'-P-C4' energy: -139.844 flat angles P-C4'-P energy: -82.112 tors. eta vs tors. theta energy: -109.530 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1433.231797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.231797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.074895 (E_RNA) where: Base-Base interactions energy: -920.515 where: short stacking energy: -408.741 Base-Backbone interact. energy: 0.265 local terms energy: -527.825491 where: bonds (distance) C4'-P energy: -111.857 bonds (distance) P-C4' energy: -112.201 flat angles C4'-P-C4' energy: -115.963 flat angles P-C4'-P energy: -78.233 tors. eta vs tors. theta energy: -109.571 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1383.975933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.975933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.638296 (E_RNA) where: Base-Base interactions energy: -902.673 where: short stacking energy: -372.998 Base-Backbone interact. energy: 1.396 local terms energy: -490.360971 where: bonds (distance) C4'-P energy: -117.746 bonds (distance) P-C4' energy: -103.279 flat angles C4'-P-C4' energy: -113.311 flat angles P-C4'-P energy: -70.091 tors. eta vs tors. theta energy: -85.933 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1345.888843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.888843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.025468 (E_RNA) where: Base-Base interactions energy: -890.004 where: short stacking energy: -359.839 Base-Backbone interact. energy: -1.067 local terms energy: -465.954855 where: bonds (distance) C4'-P energy: -102.649 bonds (distance) P-C4' energy: -115.081 flat angles C4'-P-C4' energy: -113.808 flat angles P-C4'-P energy: -59.215 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2454.923114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.923114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.175949 (E_RNA) where: Base-Base interactions energy: -1675.409 where: short stacking energy: -728.830 Base-Backbone interact. energy: -0.947 local terms energy: -780.819609 where: bonds (distance) C4'-P energy: -149.927 bonds (distance) P-C4' energy: -140.506 flat angles C4'-P-C4' energy: -155.481 flat angles P-C4'-P energy: -104.280 tors. eta vs tors. theta energy: -230.625 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2305.486329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.486329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.942065 (E_RNA) where: Base-Base interactions energy: -1594.190 where: short stacking energy: -673.009 Base-Backbone interact. energy: 4.205 local terms energy: -721.956805 where: bonds (distance) C4'-P energy: -143.139 bonds (distance) P-C4' energy: -119.296 flat angles C4'-P-C4' energy: -148.171 flat angles P-C4'-P energy: -103.406 tors. eta vs tors. theta energy: -207.945 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2212.135065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.135065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.251289 (E_RNA) where: Base-Base interactions energy: -1525.023 where: short stacking energy: -632.926 Base-Backbone interact. energy: -0.620 local terms energy: -688.608902 where: bonds (distance) C4'-P energy: -117.281 bonds (distance) P-C4' energy: -122.768 flat angles C4'-P-C4' energy: -153.895 flat angles P-C4'-P energy: -102.646 tors. eta vs tors. theta energy: -192.019 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2049.278761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.278761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.681099 (E_RNA) where: Base-Base interactions energy: -1388.487 where: short stacking energy: -595.676 Base-Backbone interact. energy: -3.349 local terms energy: -661.844611 where: bonds (distance) C4'-P energy: -124.774 bonds (distance) P-C4' energy: -129.076 flat angles C4'-P-C4' energy: -147.880 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -167.418 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1885.437236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.437236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.479495 (E_RNA) where: Base-Base interactions energy: -1275.123 where: short stacking energy: -542.560 Base-Backbone interact. energy: -3.403 local terms energy: -608.953844 where: bonds (distance) C4'-P energy: -140.436 bonds (distance) P-C4' energy: -105.103 flat angles C4'-P-C4' energy: -114.898 flat angles P-C4'-P energy: -89.994 tors. eta vs tors. theta energy: -158.523 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1776.697991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.697991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.500854 (E_RNA) where: Base-Base interactions energy: -1189.741 where: short stacking energy: -511.256 Base-Backbone interact. energy: 2.882 local terms energy: -600.642368 where: bonds (distance) C4'-P energy: -126.186 bonds (distance) P-C4' energy: -120.574 flat angles C4'-P-C4' energy: -140.317 flat angles P-C4'-P energy: -79.463 tors. eta vs tors. theta energy: -134.101 Dist. restrs. and SS energy: 10.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1647.542685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.542685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.707318 (E_RNA) where: Base-Base interactions energy: -1097.903 where: short stacking energy: -477.284 Base-Backbone interact. energy: 2.426 local terms energy: -559.230469 where: bonds (distance) C4'-P energy: -114.638 bonds (distance) P-C4' energy: -113.624 flat angles C4'-P-C4' energy: -116.108 flat angles P-C4'-P energy: -87.768 tors. eta vs tors. theta energy: -127.093 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1485.374034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.374034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.235000 (E_RNA) where: Base-Base interactions energy: -955.970 where: short stacking energy: -401.631 Base-Backbone interact. energy: -1.762 local terms energy: -535.502899 where: bonds (distance) C4'-P energy: -111.766 bonds (distance) P-C4' energy: -124.895 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -86.395 tors. eta vs tors. theta energy: -91.690 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1448.290213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.290213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.156875 (E_RNA) where: Base-Base interactions energy: -915.903 where: short stacking energy: -400.406 Base-Backbone interact. energy: 0.705 local terms energy: -538.958542 where: bonds (distance) C4'-P energy: -122.156 bonds (distance) P-C4' energy: -129.768 flat angles C4'-P-C4' energy: -133.035 flat angles P-C4'-P energy: -60.090 tors. eta vs tors. theta energy: -93.909 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1348.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.747490 (E_RNA) where: Base-Base interactions energy: -868.445 where: short stacking energy: -400.595 Base-Backbone interact. energy: -1.568 local terms energy: -487.734378 where: bonds (distance) C4'-P energy: -113.110 bonds (distance) P-C4' energy: -116.923 flat angles C4'-P-C4' energy: -111.814 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -85.591 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2453.813704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.813704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.503731 (E_RNA) where: Base-Base interactions energy: -1670.428 where: short stacking energy: -711.960 Base-Backbone interact. energy: -4.049 local terms energy: -781.027057 where: bonds (distance) C4'-P energy: -134.188 bonds (distance) P-C4' energy: -144.834 flat angles C4'-P-C4' energy: -166.788 flat angles P-C4'-P energy: -108.555 tors. eta vs tors. theta energy: -226.663 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2357.671763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.671763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.221870 (E_RNA) where: Base-Base interactions energy: -1636.857 where: short stacking energy: -702.821 Base-Backbone interact. energy: -2.153 local terms energy: -724.211417 where: bonds (distance) C4'-P energy: -130.678 bonds (distance) P-C4' energy: -128.997 flat angles C4'-P-C4' energy: -143.720 flat angles P-C4'-P energy: -108.276 tors. eta vs tors. theta energy: -212.541 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2201.955495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.955495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.914353 (E_RNA) where: Base-Base interactions energy: -1502.659 where: short stacking energy: -648.629 Base-Backbone interact. energy: 2.638 local terms energy: -704.893089 where: bonds (distance) C4'-P energy: -135.748 bonds (distance) P-C4' energy: -121.723 flat angles C4'-P-C4' energy: -145.298 flat angles P-C4'-P energy: -104.466 tors. eta vs tors. theta energy: -197.658 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2035.228312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.131279 (E_RNA) where: Base-Base interactions energy: -1395.830 where: short stacking energy: -592.894 Base-Backbone interact. energy: -3.078 local terms energy: -641.223156 where: bonds (distance) C4'-P energy: -97.195 bonds (distance) P-C4' energy: -138.277 flat angles C4'-P-C4' energy: -127.852 flat angles P-C4'-P energy: -101.223 tors. eta vs tors. theta energy: -176.675 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1885.898285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.898285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.279089 (E_RNA) where: Base-Base interactions energy: -1243.832 where: short stacking energy: -542.720 Base-Backbone interact. energy: -2.706 local terms energy: -641.740870 where: bonds (distance) C4'-P energy: -109.533 bonds (distance) P-C4' energy: -136.157 flat angles C4'-P-C4' energy: -132.417 flat angles P-C4'-P energy: -90.223 tors. eta vs tors. theta energy: -173.410 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1812.264792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.264792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.928968 (E_RNA) where: Base-Base interactions energy: -1208.909 where: short stacking energy: -460.554 Base-Backbone interact. energy: -1.862 local terms energy: -608.158293 where: bonds (distance) C4'-P energy: -136.375 bonds (distance) P-C4' energy: -133.934 flat angles C4'-P-C4' energy: -108.205 flat angles P-C4'-P energy: -88.719 tors. eta vs tors. theta energy: -140.926 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1713.795430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.795430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.756630 (E_RNA) where: Base-Base interactions energy: -1137.952 where: short stacking energy: -493.624 Base-Backbone interact. energy: -2.738 local terms energy: -580.066816 where: bonds (distance) C4'-P energy: -111.359 bonds (distance) P-C4' energy: -119.339 flat angles C4'-P-C4' energy: -131.823 flat angles P-C4'-P energy: -90.678 tors. eta vs tors. theta energy: -126.869 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1598.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.982075 (E_RNA) where: Base-Base interactions energy: -1039.846 where: short stacking energy: -465.451 Base-Backbone interact. energy: 6.884 local terms energy: -569.019634 where: bonds (distance) C4'-P energy: -117.650 bonds (distance) P-C4' energy: -118.888 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -82.311 tors. eta vs tors. theta energy: -122.520 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1439.650290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.650290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.841495 (E_RNA) where: Base-Base interactions energy: -974.694 where: short stacking energy: -418.279 Base-Backbone interact. energy: 3.272 local terms energy: -475.418607 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -107.276 flat angles C4'-P-C4' energy: -114.579 flat angles P-C4'-P energy: -71.880 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1362.420148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.420148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.651061 (E_RNA) where: Base-Base interactions energy: -879.736 where: short stacking energy: -387.259 Base-Backbone interact. energy: -0.470 local terms energy: -487.445435 where: bonds (distance) C4'-P energy: -107.152 bonds (distance) P-C4' energy: -83.918 flat angles C4'-P-C4' energy: -108.961 flat angles P-C4'-P energy: -77.782 tors. eta vs tors. theta energy: -109.632 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2416.235366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.235366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.339436 (E_RNA) where: Base-Base interactions energy: -1661.262 where: short stacking energy: -663.954 Base-Backbone interact. energy: -3.008 local terms energy: -753.069213 where: bonds (distance) C4'-P energy: -130.489 bonds (distance) P-C4' energy: -134.750 flat angles C4'-P-C4' energy: -159.687 flat angles P-C4'-P energy: -114.004 tors. eta vs tors. theta energy: -214.140 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2365.242496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.242496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.063514 (E_RNA) where: Base-Base interactions energy: -1599.187 where: short stacking energy: -708.868 Base-Backbone interact. energy: -3.738 local terms energy: -768.138409 where: bonds (distance) C4'-P energy: -134.517 bonds (distance) P-C4' energy: -139.597 flat angles C4'-P-C4' energy: -159.116 flat angles P-C4'-P energy: -104.975 tors. eta vs tors. theta energy: -229.934 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2205.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.009525 (E_RNA) where: Base-Base interactions energy: -1497.621 where: short stacking energy: -623.203 Base-Backbone interact. energy: -3.858 local terms energy: -707.530975 where: bonds (distance) C4'-P energy: -140.783 bonds (distance) P-C4' energy: -118.423 flat angles C4'-P-C4' energy: -152.028 flat angles P-C4'-P energy: -100.973 tors. eta vs tors. theta energy: -195.324 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2041.045310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.045310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.611701 (E_RNA) where: Base-Base interactions energy: -1368.946 where: short stacking energy: -574.510 Base-Backbone interact. energy: 0.440 local terms energy: -677.106261 where: bonds (distance) C4'-P energy: -130.534 bonds (distance) P-C4' energy: -142.806 flat angles C4'-P-C4' energy: -148.581 flat angles P-C4'-P energy: -80.640 tors. eta vs tors. theta energy: -174.545 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1947.012269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.012269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.669453 (E_RNA) where: Base-Base interactions energy: -1280.659 where: short stacking energy: -559.710 Base-Backbone interact. energy: -1.265 local terms energy: -666.745996 where: bonds (distance) C4'-P energy: -116.963 bonds (distance) P-C4' energy: -145.114 flat angles C4'-P-C4' energy: -137.020 flat angles P-C4'-P energy: -95.869 tors. eta vs tors. theta energy: -171.780 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1831.896114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.896114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.407933 (E_RNA) where: Base-Base interactions energy: -1252.147 where: short stacking energy: -530.696 Base-Backbone interact. energy: 5.514 local terms energy: -588.775475 where: bonds (distance) C4'-P energy: -128.882 bonds (distance) P-C4' energy: -108.209 flat angles C4'-P-C4' energy: -139.579 flat angles P-C4'-P energy: -73.054 tors. eta vs tors. theta energy: -139.052 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1700.213555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.213555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.225438 (E_RNA) where: Base-Base interactions energy: -1153.963 where: short stacking energy: -486.349 Base-Backbone interact. energy: -3.588 local terms energy: -552.674631 where: bonds (distance) C4'-P energy: -108.804 bonds (distance) P-C4' energy: -128.486 flat angles C4'-P-C4' energy: -112.865 flat angles P-C4'-P energy: -71.576 tors. eta vs tors. theta energy: -130.944 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1585.752376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.752376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.494799 (E_RNA) where: Base-Base interactions energy: -1051.327 where: short stacking energy: -450.542 Base-Backbone interact. energy: -0.012 local terms energy: -538.156560 where: bonds (distance) C4'-P energy: -97.163 bonds (distance) P-C4' energy: -107.031 flat angles C4'-P-C4' energy: -131.436 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -139.332 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1385.395650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.395650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.036144 (E_RNA) where: Base-Base interactions energy: -904.207 where: short stacking energy: -390.803 Base-Backbone interact. energy: 5.015 local terms energy: -495.843504 where: bonds (distance) C4'-P energy: -112.663 bonds (distance) P-C4' energy: -127.978 flat angles C4'-P-C4' energy: -119.362 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1404.777591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.777591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.347851 (E_RNA) where: Base-Base interactions energy: -915.298 where: short stacking energy: -365.875 Base-Backbone interact. energy: -0.456 local terms energy: -496.594138 where: bonds (distance) C4'-P energy: -107.902 bonds (distance) P-C4' energy: -130.080 flat angles C4'-P-C4' energy: -119.672 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2421.735769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.735769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.086100 (E_RNA) where: Base-Base interactions energy: -1637.646 where: short stacking energy: -721.012 Base-Backbone interact. energy: -3.758 local terms energy: -781.682403 where: bonds (distance) C4'-P energy: -136.077 bonds (distance) P-C4' energy: -143.195 flat angles C4'-P-C4' energy: -162.596 flat angles P-C4'-P energy: -110.911 tors. eta vs tors. theta energy: -228.903 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2335.400577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.400577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.400159 (E_RNA) where: Base-Base interactions energy: -1605.086 where: short stacking energy: -684.956 Base-Backbone interact. energy: -1.509 local terms energy: -735.805462 where: bonds (distance) C4'-P energy: -113.791 bonds (distance) P-C4' energy: -146.372 flat angles C4'-P-C4' energy: -149.988 flat angles P-C4'-P energy: -108.704 tors. eta vs tors. theta energy: -216.950 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2212.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.455217 (E_RNA) where: Base-Base interactions energy: -1491.452 where: short stacking energy: -607.480 Base-Backbone interact. energy: -2.894 local terms energy: -721.109517 where: bonds (distance) C4'-P energy: -140.504 bonds (distance) P-C4' energy: -134.306 flat angles C4'-P-C4' energy: -154.041 flat angles P-C4'-P energy: -97.751 tors. eta vs tors. theta energy: -194.507 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2052.563482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.563482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.196540 (E_RNA) where: Base-Base interactions energy: -1393.610 where: short stacking energy: -590.580 Base-Backbone interact. energy: -1.296 local terms energy: -662.290389 where: bonds (distance) C4'-P energy: -117.653 bonds (distance) P-C4' energy: -122.931 flat angles C4'-P-C4' energy: -137.706 flat angles P-C4'-P energy: -110.096 tors. eta vs tors. theta energy: -173.904 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1934.043515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.043515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.888416 (E_RNA) where: Base-Base interactions energy: -1279.285 where: short stacking energy: -569.523 Base-Backbone interact. energy: -3.027 local terms energy: -653.576337 where: bonds (distance) C4'-P energy: -126.270 bonds (distance) P-C4' energy: -137.714 flat angles C4'-P-C4' energy: -139.311 flat angles P-C4'-P energy: -75.703 tors. eta vs tors. theta energy: -174.579 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1805.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.659843 (E_RNA) where: Base-Base interactions energy: -1187.525 where: short stacking energy: -496.170 Base-Backbone interact. energy: 1.096 local terms energy: -626.230880 where: bonds (distance) C4'-P energy: -122.598 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -136.475 flat angles P-C4'-P energy: -88.227 tors. eta vs tors. theta energy: -156.844 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1655.917258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.917258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.634645 (E_RNA) where: Base-Base interactions energy: -1088.662 where: short stacking energy: -471.146 Base-Backbone interact. energy: -1.750 local terms energy: -574.222518 where: bonds (distance) C4'-P energy: -127.016 bonds (distance) P-C4' energy: -115.979 flat angles C4'-P-C4' energy: -132.471 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -112.763 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1608.964746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.964746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.615000 (E_RNA) where: Base-Base interactions energy: -1046.828 where: short stacking energy: -460.396 Base-Backbone interact. energy: -2.098 local terms energy: -561.688535 where: bonds (distance) C4'-P energy: -126.155 bonds (distance) P-C4' energy: -120.220 flat angles C4'-P-C4' energy: -119.195 flat angles P-C4'-P energy: -88.577 tors. eta vs tors. theta energy: -107.541 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1364.134696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.134696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.014782 (E_RNA) where: Base-Base interactions energy: -883.617 where: short stacking energy: -381.434 Base-Backbone interact. energy: 4.150 local terms energy: -498.547221 where: bonds (distance) C4'-P energy: -111.236 bonds (distance) P-C4' energy: -110.339 flat angles C4'-P-C4' energy: -114.284 flat angles P-C4'-P energy: -83.229 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: 13.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1453.630126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.630126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.995727 (E_RNA) where: Base-Base interactions energy: -972.880 where: short stacking energy: -413.569 Base-Backbone interact. energy: -4.058 local terms energy: -488.058254 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -123.523 flat angles C4'-P-C4' energy: -108.372 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -112.987 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2423.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.314301 (E_RNA) where: Base-Base interactions energy: -1651.178 where: short stacking energy: -682.010 Base-Backbone interact. energy: 0.494 local terms energy: -774.630518 where: bonds (distance) C4'-P energy: -149.114 bonds (distance) P-C4' energy: -134.919 flat angles C4'-P-C4' energy: -160.955 flat angles P-C4'-P energy: -106.091 tors. eta vs tors. theta energy: -223.552 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2347.800207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.800207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.843470 (E_RNA) where: Base-Base interactions energy: -1622.064 where: short stacking energy: -683.299 Base-Backbone interact. energy: -0.862 local terms energy: -733.917268 where: bonds (distance) C4'-P energy: -127.078 bonds (distance) P-C4' energy: -130.762 flat angles C4'-P-C4' energy: -155.322 flat angles P-C4'-P energy: -100.674 tors. eta vs tors. theta energy: -220.083 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2258.553450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.553450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.637294 (E_RNA) where: Base-Base interactions energy: -1542.283 where: short stacking energy: -666.811 Base-Backbone interact. energy: -6.400 local terms energy: -711.953621 where: bonds (distance) C4'-P energy: -116.610 bonds (distance) P-C4' energy: -133.118 flat angles C4'-P-C4' energy: -160.573 flat angles P-C4'-P energy: -101.158 tors. eta vs tors. theta energy: -200.495 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2071.662952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.662952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.841873 (E_RNA) where: Base-Base interactions energy: -1385.267 where: short stacking energy: -571.373 Base-Backbone interact. energy: -3.938 local terms energy: -686.637544 where: bonds (distance) C4'-P energy: -127.620 bonds (distance) P-C4' energy: -139.447 flat angles C4'-P-C4' energy: -139.580 flat angles P-C4'-P energy: -106.017 tors. eta vs tors. theta energy: -173.975 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1902.551625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.551625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.003827 (E_RNA) where: Base-Base interactions energy: -1288.002 where: short stacking energy: -560.393 Base-Backbone interact. energy: 0.546 local terms energy: -616.547985 where: bonds (distance) C4'-P energy: -108.778 bonds (distance) P-C4' energy: -123.097 flat angles C4'-P-C4' energy: -143.882 flat angles P-C4'-P energy: -79.579 tors. eta vs tors. theta energy: -161.213 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1834.735756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.735756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.520828 (E_RNA) where: Base-Base interactions energy: -1228.123 where: short stacking energy: -527.536 Base-Backbone interact. energy: -2.201 local terms energy: -607.197034 where: bonds (distance) C4'-P energy: -121.513 bonds (distance) P-C4' energy: -113.283 flat angles C4'-P-C4' energy: -138.691 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -149.716 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1685.530497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.530497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.750297 (E_RNA) where: Base-Base interactions energy: -1105.812 where: short stacking energy: -474.758 Base-Backbone interact. energy: 4.715 local terms energy: -594.653340 where: bonds (distance) C4'-P energy: -126.784 bonds (distance) P-C4' energy: -137.084 flat angles C4'-P-C4' energy: -129.918 flat angles P-C4'-P energy: -74.795 tors. eta vs tors. theta energy: -126.073 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1591.436124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.436124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.891210 (E_RNA) where: Base-Base interactions energy: -1056.675 where: short stacking energy: -421.257 Base-Backbone interact. energy: 2.793 local terms energy: -540.009835 where: bonds (distance) C4'-P energy: -117.681 bonds (distance) P-C4' energy: -124.005 flat angles C4'-P-C4' energy: -125.619 flat angles P-C4'-P energy: -69.022 tors. eta vs tors. theta energy: -103.683 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1504.679666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.679666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.562502 (E_RNA) where: Base-Base interactions energy: -991.431 where: short stacking energy: -425.569 Base-Backbone interact. energy: -2.371 local terms energy: -515.760454 where: bonds (distance) C4'-P energy: -105.659 bonds (distance) P-C4' energy: -108.081 flat angles C4'-P-C4' energy: -110.525 flat angles P-C4'-P energy: -74.567 tors. eta vs tors. theta energy: -116.929 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1302.626510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.626510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.270710 (E_RNA) where: Base-Base interactions energy: -849.255 where: short stacking energy: -377.274 Base-Backbone interact. energy: -4.975 local terms energy: -458.040090 where: bonds (distance) C4'-P energy: -106.508 bonds (distance) P-C4' energy: -87.752 flat angles C4'-P-C4' energy: -113.597 flat angles P-C4'-P energy: -74.992 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2438.466694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.466694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.438983 (E_RNA) where: Base-Base interactions energy: -1654.866 where: short stacking energy: -710.907 Base-Backbone interact. energy: -4.957 local terms energy: -780.616721 where: bonds (distance) C4'-P energy: -144.115 bonds (distance) P-C4' energy: -132.655 flat angles C4'-P-C4' energy: -159.720 flat angles P-C4'-P energy: -114.266 tors. eta vs tors. theta energy: -229.861 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2351.845410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.845410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.397406 (E_RNA) where: Base-Base interactions energy: -1596.284 where: short stacking energy: -680.394 Base-Backbone interact. energy: -3.834 local terms energy: -759.279696 where: bonds (distance) C4'-P energy: -131.012 bonds (distance) P-C4' energy: -142.538 flat angles C4'-P-C4' energy: -160.603 flat angles P-C4'-P energy: -98.350 tors. eta vs tors. theta energy: -226.778 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2203.144257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.144257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.731253 (E_RNA) where: Base-Base interactions energy: -1494.985 where: short stacking energy: -666.385 Base-Backbone interact. energy: -4.936 local terms energy: -705.810760 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -120.960 flat angles C4'-P-C4' energy: -160.278 flat angles P-C4'-P energy: -109.066 tors. eta vs tors. theta energy: -197.065 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2047.963084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.963084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.711573 (E_RNA) where: Base-Base interactions energy: -1371.165 where: short stacking energy: -577.894 Base-Backbone interact. energy: 2.428 local terms energy: -682.974065 where: bonds (distance) C4'-P energy: -126.893 bonds (distance) P-C4' energy: -132.104 flat angles C4'-P-C4' energy: -153.736 flat angles P-C4'-P energy: -92.773 tors. eta vs tors. theta energy: -177.469 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1956.020243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.020243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.506135 (E_RNA) where: Base-Base interactions energy: -1272.778 where: short stacking energy: -556.812 Base-Backbone interact. energy: -0.548 local terms energy: -685.180183 where: bonds (distance) C4'-P energy: -137.783 bonds (distance) P-C4' energy: -122.486 flat angles C4'-P-C4' energy: -145.176 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -175.591 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1826.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.111228 (E_RNA) where: Base-Base interactions energy: -1223.663 where: short stacking energy: -528.257 Base-Backbone interact. energy: -1.329 local terms energy: -604.119687 where: bonds (distance) C4'-P energy: -122.805 bonds (distance) P-C4' energy: -120.971 flat angles C4'-P-C4' energy: -126.592 flat angles P-C4'-P energy: -85.630 tors. eta vs tors. theta energy: -148.121 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1733.341267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.341267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.612014 (E_RNA) where: Base-Base interactions energy: -1167.256 where: short stacking energy: -470.840 Base-Backbone interact. energy: 3.408 local terms energy: -571.764370 where: bonds (distance) C4'-P energy: -112.059 bonds (distance) P-C4' energy: -128.146 flat angles C4'-P-C4' energy: -131.171 flat angles P-C4'-P energy: -75.474 tors. eta vs tors. theta energy: -124.915 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1625.370712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.370712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.175451 (E_RNA) where: Base-Base interactions energy: -1110.335 where: short stacking energy: -461.056 Base-Backbone interact. energy: 4.312 local terms energy: -523.152455 where: bonds (distance) C4'-P energy: -97.786 bonds (distance) P-C4' energy: -116.732 flat angles C4'-P-C4' energy: -122.211 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -119.926 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1510.554350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.554350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.477485 (E_RNA) where: Base-Base interactions energy: -970.422 where: short stacking energy: -404.333 Base-Backbone interact. energy: -2.621 local terms energy: -546.434445 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -122.133 flat angles C4'-P-C4' energy: -119.996 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -103.094 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1226.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.576081 (E_RNA) where: Base-Base interactions energy: -771.560 where: short stacking energy: -348.358 Base-Backbone interact. energy: -1.504 local terms energy: -467.511830 where: bonds (distance) C4'-P energy: -91.904 bonds (distance) P-C4' energy: -119.186 flat angles C4'-P-C4' energy: -113.814 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -86.288 Dist. restrs. and SS energy: 14.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2425.657518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.657518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.159027 (E_RNA) where: Base-Base interactions energy: -1645.630 where: short stacking energy: -684.690 Base-Backbone interact. energy: -7.643 local terms energy: -776.886532 where: bonds (distance) C4'-P energy: -147.414 bonds (distance) P-C4' energy: -140.866 flat angles C4'-P-C4' energy: -165.785 flat angles P-C4'-P energy: -105.682 tors. eta vs tors. theta energy: -217.139 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2348.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.326847 (E_RNA) where: Base-Base interactions energy: -1610.723 where: short stacking energy: -700.860 Base-Backbone interact. energy: -0.298 local terms energy: -744.305816 where: bonds (distance) C4'-P energy: -126.261 bonds (distance) P-C4' energy: -136.244 flat angles C4'-P-C4' energy: -154.847 flat angles P-C4'-P energy: -108.430 tors. eta vs tors. theta energy: -218.524 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2195.871484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.871484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.290693 (E_RNA) where: Base-Base interactions energy: -1489.958 where: short stacking energy: -632.331 Base-Backbone interact. energy: -2.806 local terms energy: -706.526076 where: bonds (distance) C4'-P energy: -129.082 bonds (distance) P-C4' energy: -129.163 flat angles C4'-P-C4' energy: -150.949 flat angles P-C4'-P energy: -98.719 tors. eta vs tors. theta energy: -198.613 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2061.092832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.092832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.071381 (E_RNA) where: Base-Base interactions energy: -1418.949 where: short stacking energy: -595.041 Base-Backbone interact. energy: 1.014 local terms energy: -651.135818 where: bonds (distance) C4'-P energy: -124.652 bonds (distance) P-C4' energy: -131.777 flat angles C4'-P-C4' energy: -142.914 flat angles P-C4'-P energy: -76.231 tors. eta vs tors. theta energy: -175.562 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1953.273100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.273100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.348544 (E_RNA) where: Base-Base interactions energy: -1314.783 where: short stacking energy: -561.907 Base-Backbone interact. energy: -2.086 local terms energy: -639.479268 where: bonds (distance) C4'-P energy: -116.932 bonds (distance) P-C4' energy: -119.437 flat angles C4'-P-C4' energy: -138.234 flat angles P-C4'-P energy: -90.568 tors. eta vs tors. theta energy: -174.309 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1809.924337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.924337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.950312 (E_RNA) where: Base-Base interactions energy: -1213.465 where: short stacking energy: -516.314 Base-Backbone interact. energy: -0.581 local terms energy: -598.903877 where: bonds (distance) C4'-P energy: -96.615 bonds (distance) P-C4' energy: -140.150 flat angles C4'-P-C4' energy: -131.217 flat angles P-C4'-P energy: -90.315 tors. eta vs tors. theta energy: -140.607 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1702.239044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.239044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.037047 (E_RNA) where: Base-Base interactions energy: -1127.568 where: short stacking energy: -494.769 Base-Backbone interact. energy: -5.295 local terms energy: -577.174123 where: bonds (distance) C4'-P energy: -117.815 bonds (distance) P-C4' energy: -96.166 flat angles C4'-P-C4' energy: -133.567 flat angles P-C4'-P energy: -93.550 tors. eta vs tors. theta energy: -136.076 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1605.564987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.564987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.191604 (E_RNA) where: Base-Base interactions energy: -1072.926 where: short stacking energy: -471.236 Base-Backbone interact. energy: -3.978 local terms energy: -533.287305 where: bonds (distance) C4'-P energy: -110.654 bonds (distance) P-C4' energy: -100.129 flat angles C4'-P-C4' energy: -123.570 flat angles P-C4'-P energy: -69.980 tors. eta vs tors. theta energy: -128.955 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1551.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.376026 (E_RNA) where: Base-Base interactions energy: -1034.617 where: short stacking energy: -417.094 Base-Backbone interact. energy: 3.082 local terms energy: -525.840660 where: bonds (distance) C4'-P energy: -115.292 bonds (distance) P-C4' energy: -115.470 flat angles C4'-P-C4' energy: -120.244 flat angles P-C4'-P energy: -62.877 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1237.472251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.472251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.814798 (E_RNA) where: Base-Base interactions energy: -816.977 where: short stacking energy: -333.553 Base-Backbone interact. energy: 4.060 local terms energy: -434.897656 where: bonds (distance) C4'-P energy: -100.955 bonds (distance) P-C4' energy: -106.145 flat angles C4'-P-C4' energy: -98.558 flat angles P-C4'-P energy: -72.410 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2421.184898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.184898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.913903 (E_RNA) where: Base-Base interactions energy: -1670.245 where: short stacking energy: -695.190 Base-Backbone interact. energy: -4.320 local terms energy: -748.348506 where: bonds (distance) C4'-P energy: -126.724 bonds (distance) P-C4' energy: -140.154 flat angles C4'-P-C4' energy: -152.766 flat angles P-C4'-P energy: -107.454 tors. eta vs tors. theta energy: -221.251 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2344.428570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.370509 (E_RNA) where: Base-Base interactions energy: -1630.265 where: short stacking energy: -684.841 Base-Backbone interact. energy: 5.061 local terms energy: -728.166171 where: bonds (distance) C4'-P energy: -124.790 bonds (distance) P-C4' energy: -129.230 flat angles C4'-P-C4' energy: -155.734 flat angles P-C4'-P energy: -103.864 tors. eta vs tors. theta energy: -214.548 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2199.001845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.001845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.990932 (E_RNA) where: Base-Base interactions energy: -1459.333 where: short stacking energy: -616.472 Base-Backbone interact. energy: 1.416 local terms energy: -743.073280 where: bonds (distance) C4'-P energy: -124.900 bonds (distance) P-C4' energy: -151.715 flat angles C4'-P-C4' energy: -149.000 flat angles P-C4'-P energy: -123.388 tors. eta vs tors. theta energy: -194.070 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2072.600596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.600596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.559798 (E_RNA) where: Base-Base interactions energy: -1374.708 where: short stacking energy: -586.756 Base-Backbone interact. energy: 2.826 local terms energy: -703.678128 where: bonds (distance) C4'-P energy: -128.604 bonds (distance) P-C4' energy: -138.680 flat angles C4'-P-C4' energy: -145.891 flat angles P-C4'-P energy: -92.759 tors. eta vs tors. theta energy: -197.744 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2007.599060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.599060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.268651 (E_RNA) where: Base-Base interactions energy: -1353.354 where: short stacking energy: -559.261 Base-Backbone interact. energy: -1.883 local terms energy: -663.031995 where: bonds (distance) C4'-P energy: -121.309 bonds (distance) P-C4' energy: -144.223 flat angles C4'-P-C4' energy: -134.820 flat angles P-C4'-P energy: -101.859 tors. eta vs tors. theta energy: -160.821 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1845.958994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.958994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.038212 (E_RNA) where: Base-Base interactions energy: -1252.235 where: short stacking energy: -517.912 Base-Backbone interact. energy: 2.233 local terms energy: -598.036177 where: bonds (distance) C4'-P energy: -109.292 bonds (distance) P-C4' energy: -119.425 flat angles C4'-P-C4' energy: -133.198 flat angles P-C4'-P energy: -82.609 tors. eta vs tors. theta energy: -153.512 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1701.327931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.327931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.503130 (E_RNA) where: Base-Base interactions energy: -1135.778 where: short stacking energy: -474.787 Base-Backbone interact. energy: -0.709 local terms energy: -568.016343 where: bonds (distance) C4'-P energy: -106.328 bonds (distance) P-C4' energy: -111.920 flat angles C4'-P-C4' energy: -127.488 flat angles P-C4'-P energy: -98.480 tors. eta vs tors. theta energy: -123.800 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1584.348665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.348665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.230914 (E_RNA) where: Base-Base interactions energy: -1072.280 where: short stacking energy: -427.761 Base-Backbone interact. energy: -0.660 local terms energy: -516.290665 where: bonds (distance) C4'-P energy: -91.326 bonds (distance) P-C4' energy: -107.344 flat angles C4'-P-C4' energy: -132.545 flat angles P-C4'-P energy: -71.237 tors. eta vs tors. theta energy: -113.838 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1424.008999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.008999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.975406 (E_RNA) where: Base-Base interactions energy: -922.092 where: short stacking energy: -382.500 Base-Backbone interact. energy: 5.599 local terms energy: -510.482307 where: bonds (distance) C4'-P energy: -131.697 bonds (distance) P-C4' energy: -117.484 flat angles C4'-P-C4' energy: -99.599 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -107.082 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1262.619917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.619917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.666286 (E_RNA) where: Base-Base interactions energy: -831.836 where: short stacking energy: -350.494 Base-Backbone interact. energy: -3.850 local terms energy: -449.980072 where: bonds (distance) C4'-P energy: -107.628 bonds (distance) P-C4' energy: -103.239 flat angles C4'-P-C4' energy: -104.331 flat angles P-C4'-P energy: -67.767 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 23.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2450.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.744817 (E_RNA) where: Base-Base interactions energy: -1666.732 where: short stacking energy: -713.546 Base-Backbone interact. energy: -0.145 local terms energy: -785.868465 where: bonds (distance) C4'-P energy: -131.483 bonds (distance) P-C4' energy: -149.412 flat angles C4'-P-C4' energy: -170.122 flat angles P-C4'-P energy: -108.080 tors. eta vs tors. theta energy: -226.771 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2337.839775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.839775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.955919 (E_RNA) where: Base-Base interactions energy: -1621.460 where: short stacking energy: -689.553 Base-Backbone interact. energy: 5.120 local terms energy: -728.616176 where: bonds (distance) C4'-P energy: -125.164 bonds (distance) P-C4' energy: -143.733 flat angles C4'-P-C4' energy: -154.531 flat angles P-C4'-P energy: -85.612 tors. eta vs tors. theta energy: -219.576 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2217.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.086348 (E_RNA) where: Base-Base interactions energy: -1521.329 where: short stacking energy: -625.799 Base-Backbone interact. energy: -2.834 local terms energy: -695.923653 where: bonds (distance) C4'-P energy: -133.205 bonds (distance) P-C4' energy: -125.811 flat angles C4'-P-C4' energy: -151.259 flat angles P-C4'-P energy: -88.387 tors. eta vs tors. theta energy: -197.261 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2093.965603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.965603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.595223 (E_RNA) where: Base-Base interactions energy: -1404.789 where: short stacking energy: -611.777 Base-Backbone interact. energy: -1.256 local terms energy: -689.550514 where: bonds (distance) C4'-P energy: -130.377 bonds (distance) P-C4' energy: -138.877 flat angles C4'-P-C4' energy: -137.919 flat angles P-C4'-P energy: -95.338 tors. eta vs tors. theta energy: -187.040 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1945.621876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.621876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.919785 (E_RNA) where: Base-Base interactions energy: -1307.900 where: short stacking energy: -541.403 Base-Backbone interact. energy: -2.416 local terms energy: -639.604354 where: bonds (distance) C4'-P energy: -113.851 bonds (distance) P-C4' energy: -139.896 flat angles C4'-P-C4' energy: -146.752 flat angles P-C4'-P energy: -90.765 tors. eta vs tors. theta energy: -148.340 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1867.994298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.994298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.682172 (E_RNA) where: Base-Base interactions energy: -1230.007 where: short stacking energy: -529.278 Base-Backbone interact. energy: -3.135 local terms energy: -637.539764 where: bonds (distance) C4'-P energy: -124.943 bonds (distance) P-C4' energy: -120.880 flat angles C4'-P-C4' energy: -143.975 flat angles P-C4'-P energy: -105.183 tors. eta vs tors. theta energy: -142.560 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1709.354408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.354408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.979139 (E_RNA) where: Base-Base interactions energy: -1167.394 where: short stacking energy: -508.750 Base-Backbone interact. energy: 2.791 local terms energy: -547.376333 where: bonds (distance) C4'-P energy: -112.265 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -116.385 flat angles P-C4'-P energy: -68.206 tors. eta vs tors. theta energy: -140.090 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1616.195232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.195232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.280386 (E_RNA) where: Base-Base interactions energy: -1055.573 where: short stacking energy: -412.924 Base-Backbone interact. energy: -1.198 local terms energy: -561.509039 where: bonds (distance) C4'-P energy: -105.649 bonds (distance) P-C4' energy: -117.446 flat angles C4'-P-C4' energy: -129.156 flat angles P-C4'-P energy: -92.478 tors. eta vs tors. theta energy: -116.780 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1499.011788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.011788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.005873 (E_RNA) where: Base-Base interactions energy: -988.049 where: short stacking energy: -416.557 Base-Backbone interact. energy: -5.074 local terms energy: -516.882393 where: bonds (distance) C4'-P energy: -110.058 bonds (distance) P-C4' energy: -125.939 flat angles C4'-P-C4' energy: -122.889 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -89.400 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1248.876933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.876933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.066731 (E_RNA) where: Base-Base interactions energy: -812.758 where: short stacking energy: -346.946 Base-Backbone interact. energy: 2.269 local terms energy: -450.576902 where: bonds (distance) C4'-P energy: -104.336 bonds (distance) P-C4' energy: -110.738 flat angles C4'-P-C4' energy: -120.097 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2462.236865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.236865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.401609 (E_RNA) where: Base-Base interactions energy: -1681.953 where: short stacking energy: -697.353 Base-Backbone interact. energy: -3.607 local terms energy: -777.841061 where: bonds (distance) C4'-P energy: -138.263 bonds (distance) P-C4' energy: -150.135 flat angles C4'-P-C4' energy: -166.157 flat angles P-C4'-P energy: -103.261 tors. eta vs tors. theta energy: -220.024 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2360.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.434083 (E_RNA) where: Base-Base interactions energy: -1617.322 where: short stacking energy: -691.651 Base-Backbone interact. energy: 0.683 local terms energy: -749.795241 where: bonds (distance) C4'-P energy: -144.531 bonds (distance) P-C4' energy: -127.226 flat angles C4'-P-C4' energy: -150.311 flat angles P-C4'-P energy: -103.158 tors. eta vs tors. theta energy: -224.569 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2205.065684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.065684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.599386 (E_RNA) where: Base-Base interactions energy: -1509.456 where: short stacking energy: -631.004 Base-Backbone interact. energy: -3.368 local terms energy: -693.775612 where: bonds (distance) C4'-P energy: -123.288 bonds (distance) P-C4' energy: -127.280 flat angles C4'-P-C4' energy: -146.321 flat angles P-C4'-P energy: -100.758 tors. eta vs tors. theta energy: -196.129 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2106.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.671463 (E_RNA) where: Base-Base interactions energy: -1417.330 where: short stacking energy: -617.716 Base-Backbone interact. energy: -1.346 local terms energy: -688.994975 where: bonds (distance) C4'-P energy: -119.908 bonds (distance) P-C4' energy: -121.948 flat angles C4'-P-C4' energy: -152.555 flat angles P-C4'-P energy: -108.995 tors. eta vs tors. theta energy: -185.589 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1955.659122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.659122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.100865 (E_RNA) where: Base-Base interactions energy: -1353.702 where: short stacking energy: -556.507 Base-Backbone interact. energy: -0.641 local terms energy: -607.757758 where: bonds (distance) C4'-P energy: -127.075 bonds (distance) P-C4' energy: -116.552 flat angles C4'-P-C4' energy: -128.404 flat angles P-C4'-P energy: -85.715 tors. eta vs tors. theta energy: -150.011 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1823.493461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.493461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.892835 (E_RNA) where: Base-Base interactions energy: -1207.897 where: short stacking energy: -506.047 Base-Backbone interact. energy: -2.898 local terms energy: -617.098356 where: bonds (distance) C4'-P energy: -113.671 bonds (distance) P-C4' energy: -118.956 flat angles C4'-P-C4' energy: -141.154 flat angles P-C4'-P energy: -95.772 tors. eta vs tors. theta energy: -147.545 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1681.148616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.148616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.748969 (E_RNA) where: Base-Base interactions energy: -1159.398 where: short stacking energy: -475.695 Base-Backbone interact. energy: -0.318 local terms energy: -527.033097 where: bonds (distance) C4'-P energy: -113.795 bonds (distance) P-C4' energy: -111.578 flat angles C4'-P-C4' energy: -120.996 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -117.375 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1619.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.318624 (E_RNA) where: Base-Base interactions energy: -1085.289 where: short stacking energy: -475.240 Base-Backbone interact. energy: -0.805 local terms energy: -536.224530 where: bonds (distance) C4'-P energy: -118.350 bonds (distance) P-C4' energy: -130.608 flat angles C4'-P-C4' energy: -105.333 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -129.878 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1435.461413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.461413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.057149 (E_RNA) where: Base-Base interactions energy: -976.541 where: short stacking energy: -393.211 Base-Backbone interact. energy: -1.992 local terms energy: -469.524902 where: bonds (distance) C4'-P energy: -86.295 bonds (distance) P-C4' energy: -131.775 flat angles C4'-P-C4' energy: -103.647 flat angles P-C4'-P energy: -56.992 tors. eta vs tors. theta energy: -90.816 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1235.797403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.797403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.782107 (E_RNA) where: Base-Base interactions energy: -815.315 where: short stacking energy: -321.741 Base-Backbone interact. energy: -1.767 local terms energy: -437.699934 where: bonds (distance) C4'-P energy: -84.813 bonds (distance) P-C4' energy: -120.723 flat angles C4'-P-C4' energy: -114.090 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 18.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2435.385181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.385181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.039279 (E_RNA) where: Base-Base interactions energy: -1665.486 where: short stacking energy: -688.874 Base-Backbone interact. energy: -4.163 local terms energy: -767.389939 where: bonds (distance) C4'-P energy: -134.936 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -170.547 flat angles P-C4'-P energy: -109.666 tors. eta vs tors. theta energy: -212.842 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2356.677133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.677133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.289798 (E_RNA) where: Base-Base interactions energy: -1608.587 where: short stacking energy: -651.232 Base-Backbone interact. energy: 0.605 local terms energy: -759.308039 where: bonds (distance) C4'-P energy: -139.175 bonds (distance) P-C4' energy: -147.146 flat angles C4'-P-C4' energy: -153.388 flat angles P-C4'-P energy: -109.986 tors. eta vs tors. theta energy: -209.612 Dist. restrs. and SS energy: 10.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2244.200422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.200422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.314372 (E_RNA) where: Base-Base interactions energy: -1539.921 where: short stacking energy: -606.502 Base-Backbone interact. energy: -6.418 local terms energy: -700.975570 where: bonds (distance) C4'-P energy: -136.948 bonds (distance) P-C4' energy: -129.454 flat angles C4'-P-C4' energy: -158.961 flat angles P-C4'-P energy: -87.698 tors. eta vs tors. theta energy: -187.914 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2155.887559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.887559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.443251 (E_RNA) where: Base-Base interactions energy: -1471.090 where: short stacking energy: -635.665 Base-Backbone interact. energy: -4.034 local terms energy: -684.319508 where: bonds (distance) C4'-P energy: -108.616 bonds (distance) P-C4' energy: -120.899 flat angles C4'-P-C4' energy: -158.071 flat angles P-C4'-P energy: -91.314 tors. eta vs tors. theta energy: -205.419 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2000.814910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.814910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.607090 (E_RNA) where: Base-Base interactions energy: -1380.958 where: short stacking energy: -590.604 Base-Backbone interact. energy: 1.695 local terms energy: -624.344671 where: bonds (distance) C4'-P energy: -130.927 bonds (distance) P-C4' energy: -106.711 flat angles C4'-P-C4' energy: -122.705 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -174.110 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1833.775501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.775501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.896114 (E_RNA) where: Base-Base interactions energy: -1229.468 where: short stacking energy: -541.127 Base-Backbone interact. energy: -2.377 local terms energy: -610.050742 where: bonds (distance) C4'-P energy: -116.499 bonds (distance) P-C4' energy: -125.962 flat angles C4'-P-C4' energy: -145.954 flat angles P-C4'-P energy: -76.363 tors. eta vs tors. theta energy: -145.274 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1585.289172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.289172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.289865 (E_RNA) where: Base-Base interactions energy: -1066.251 where: short stacking energy: -463.482 Base-Backbone interact. energy: 3.389 local terms energy: -528.428712 where: bonds (distance) C4'-P energy: -107.646 bonds (distance) P-C4' energy: -121.683 flat angles C4'-P-C4' energy: -111.390 flat angles P-C4'-P energy: -64.862 tors. eta vs tors. theta energy: -122.847 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1569.175746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.175746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.886514 (E_RNA) where: Base-Base interactions energy: -1044.447 where: short stacking energy: -414.946 Base-Backbone interact. energy: -2.127 local terms energy: -528.311806 where: bonds (distance) C4'-P energy: -107.838 bonds (distance) P-C4' energy: -97.945 flat angles C4'-P-C4' energy: -134.678 flat angles P-C4'-P energy: -85.628 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1490.950472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.950472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.245983 (E_RNA) where: Base-Base interactions energy: -1006.615 where: short stacking energy: -421.502 Base-Backbone interact. energy: -0.799 local terms energy: -493.832024 where: bonds (distance) C4'-P energy: -91.793 bonds (distance) P-C4' energy: -128.473 flat angles C4'-P-C4' energy: -109.201 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -98.665 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1177.353446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.353446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.252401 (E_RNA) where: Base-Base interactions energy: -777.816 where: short stacking energy: -340.568 Base-Backbone interact. energy: 6.102 local terms energy: -430.538941 where: bonds (distance) C4'-P energy: -101.103 bonds (distance) P-C4' energy: -97.046 flat angles C4'-P-C4' energy: -113.189 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 24.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2426.896971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.896971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.408741 (E_RNA) where: Base-Base interactions energy: -1659.121 where: short stacking energy: -704.439 Base-Backbone interact. energy: 2.468 local terms energy: -771.756106 where: bonds (distance) C4'-P energy: -139.266 bonds (distance) P-C4' energy: -157.945 flat angles C4'-P-C4' energy: -153.929 flat angles P-C4'-P energy: -98.139 tors. eta vs tors. theta energy: -222.476 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2301.679585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.679585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.655554 (E_RNA) where: Base-Base interactions energy: -1584.161 where: short stacking energy: -673.716 Base-Backbone interact. energy: -2.456 local terms energy: -727.038313 where: bonds (distance) C4'-P energy: -124.290 bonds (distance) P-C4' energy: -149.349 flat angles C4'-P-C4' energy: -147.782 flat angles P-C4'-P energy: -104.224 tors. eta vs tors. theta energy: -201.393 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2227.448394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.448394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.595714 (E_RNA) where: Base-Base interactions energy: -1539.713 where: short stacking energy: -652.805 Base-Backbone interact. energy: -2.745 local terms energy: -688.137589 where: bonds (distance) C4'-P energy: -123.494 bonds (distance) P-C4' energy: -128.491 flat angles C4'-P-C4' energy: -143.427 flat angles P-C4'-P energy: -98.584 tors. eta vs tors. theta energy: -194.142 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2075.444594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.444594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.466366 (E_RNA) where: Base-Base interactions energy: -1397.233 where: short stacking energy: -598.895 Base-Backbone interact. energy: -1.800 local terms energy: -680.434022 where: bonds (distance) C4'-P energy: -119.397 bonds (distance) P-C4' energy: -130.070 flat angles C4'-P-C4' energy: -147.217 flat angles P-C4'-P energy: -88.152 tors. eta vs tors. theta energy: -195.597 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1941.819562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.819562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.112115 (E_RNA) where: Base-Base interactions energy: -1355.086 where: short stacking energy: -540.681 Base-Backbone interact. energy: 0.012 local terms energy: -592.037499 where: bonds (distance) C4'-P energy: -113.003 bonds (distance) P-C4' energy: -114.931 flat angles C4'-P-C4' energy: -132.792 flat angles P-C4'-P energy: -79.422 tors. eta vs tors. theta energy: -151.889 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1824.223078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.223078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.981965 (E_RNA) where: Base-Base interactions energy: -1209.859 where: short stacking energy: -545.734 Base-Backbone interact. energy: -0.205 local terms energy: -619.918431 where: bonds (distance) C4'-P energy: -112.173 bonds (distance) P-C4' energy: -120.219 flat angles C4'-P-C4' energy: -136.364 flat angles P-C4'-P energy: -84.035 tors. eta vs tors. theta energy: -167.128 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1590.163436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.163436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.725477 (E_RNA) where: Base-Base interactions energy: -1056.441 where: short stacking energy: -446.395 Base-Backbone interact. energy: 4.477 local terms energy: -542.762108 where: bonds (distance) C4'-P energy: -111.977 bonds (distance) P-C4' energy: -95.529 flat angles C4'-P-C4' energy: -126.790 flat angles P-C4'-P energy: -93.589 tors. eta vs tors. theta energy: -114.876 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1532.334040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.334040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.037138 (E_RNA) where: Base-Base interactions energy: -1048.039 where: short stacking energy: -395.552 Base-Backbone interact. energy: 2.604 local terms energy: -500.601431 where: bonds (distance) C4'-P energy: -122.267 bonds (distance) P-C4' energy: -107.194 flat angles C4'-P-C4' energy: -116.266 flat angles P-C4'-P energy: -64.047 tors. eta vs tors. theta energy: -90.827 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1456.126529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.126529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.381512 (E_RNA) where: Base-Base interactions energy: -958.830 where: short stacking energy: -412.730 Base-Backbone interact. energy: -1.590 local terms energy: -499.962143 where: bonds (distance) C4'-P energy: -124.280 bonds (distance) P-C4' energy: -75.008 flat angles C4'-P-C4' energy: -117.817 flat angles P-C4'-P energy: -87.684 tors. eta vs tors. theta energy: -95.173 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1258.533954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.533954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.434779 (E_RNA) where: Base-Base interactions energy: -840.528 where: short stacking energy: -335.132 Base-Backbone interact. energy: -1.452 local terms energy: -432.454730 where: bonds (distance) C4'-P energy: -98.794 bonds (distance) P-C4' energy: -104.268 flat angles C4'-P-C4' energy: -94.486 flat angles P-C4'-P energy: -70.797 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 15.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2453.557306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.557306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.198758 (E_RNA) where: Base-Base interactions energy: -1673.775 where: short stacking energy: -712.159 Base-Backbone interact. energy: -7.635 local terms energy: -773.788004 where: bonds (distance) C4'-P energy: -144.426 bonds (distance) P-C4' energy: -134.605 flat angles C4'-P-C4' energy: -167.962 flat angles P-C4'-P energy: -110.934 tors. eta vs tors. theta energy: -215.861 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2347.486651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.486651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.545335 (E_RNA) where: Base-Base interactions energy: -1606.774 where: short stacking energy: -674.233 Base-Backbone interact. energy: 3.893 local terms energy: -751.663758 where: bonds (distance) C4'-P energy: -122.697 bonds (distance) P-C4' energy: -134.079 flat angles C4'-P-C4' energy: -157.846 flat angles P-C4'-P energy: -113.353 tors. eta vs tors. theta energy: -223.689 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2230.144411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.144411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.573540 (E_RNA) where: Base-Base interactions energy: -1519.912 where: short stacking energy: -636.523 Base-Backbone interact. energy: -7.632 local terms energy: -705.029982 where: bonds (distance) C4'-P energy: -118.798 bonds (distance) P-C4' energy: -137.437 flat angles C4'-P-C4' energy: -159.053 flat angles P-C4'-P energy: -96.528 tors. eta vs tors. theta energy: -193.214 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2090.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.190498 (E_RNA) where: Base-Base interactions energy: -1412.783 where: short stacking energy: -591.262 Base-Backbone interact. energy: -7.110 local terms energy: -675.297290 where: bonds (distance) C4'-P energy: -121.370 bonds (distance) P-C4' energy: -119.594 flat angles C4'-P-C4' energy: -152.705 flat angles P-C4'-P energy: -88.152 tors. eta vs tors. theta energy: -193.476 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2000.567661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.567661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.539043 (E_RNA) where: Base-Base interactions energy: -1367.476 where: short stacking energy: -563.989 Base-Backbone interact. energy: -3.712 local terms energy: -633.351255 where: bonds (distance) C4'-P energy: -111.642 bonds (distance) P-C4' energy: -118.197 flat angles C4'-P-C4' energy: -144.207 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -162.423 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1787.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.868621 (E_RNA) where: Base-Base interactions energy: -1193.035 where: short stacking energy: -500.521 Base-Backbone interact. energy: 0.453 local terms energy: -599.286780 where: bonds (distance) C4'-P energy: -109.837 bonds (distance) P-C4' energy: -138.785 flat angles C4'-P-C4' energy: -129.759 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -135.122 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1692.838625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.838625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.770324 (E_RNA) where: Base-Base interactions energy: -1101.696 where: short stacking energy: -469.754 Base-Backbone interact. energy: -1.735 local terms energy: -596.338693 where: bonds (distance) C4'-P energy: -126.314 bonds (distance) P-C4' energy: -125.353 flat angles C4'-P-C4' energy: -134.119 flat angles P-C4'-P energy: -85.276 tors. eta vs tors. theta energy: -125.276 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1502.715954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.715954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.117254 (E_RNA) where: Base-Base interactions energy: -970.714 where: short stacking energy: -409.507 Base-Backbone interact. energy: 10.110 local terms energy: -548.512762 where: bonds (distance) C4'-P energy: -115.691 bonds (distance) P-C4' energy: -119.623 flat angles C4'-P-C4' energy: -133.055 flat angles P-C4'-P energy: -66.355 tors. eta vs tors. theta energy: -113.789 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1382.499295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.499295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.652947 (E_RNA) where: Base-Base interactions energy: -899.380 where: short stacking energy: -392.815 Base-Backbone interact. energy: -1.258 local terms energy: -489.015151 where: bonds (distance) C4'-P energy: -106.008 bonds (distance) P-C4' energy: -127.833 flat angles C4'-P-C4' energy: -106.655 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1292.413989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.413989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.782683 (E_RNA) where: Base-Base interactions energy: -855.530 where: short stacking energy: -346.428 Base-Backbone interact. energy: -0.031 local terms energy: -447.221624 where: bonds (distance) C4'-P energy: -83.302 bonds (distance) P-C4' energy: -105.442 flat angles C4'-P-C4' energy: -107.473 flat angles P-C4'-P energy: -86.626 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2454.421147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.421147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.210567 (E_RNA) where: Base-Base interactions energy: -1674.247 where: short stacking energy: -734.426 Base-Backbone interact. energy: -7.289 local terms energy: -774.674022 where: bonds (distance) C4'-P energy: -129.383 bonds (distance) P-C4' energy: -147.558 flat angles C4'-P-C4' energy: -164.248 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -234.406 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2351.316848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.316848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.379464 (E_RNA) where: Base-Base interactions energy: -1605.864 where: short stacking energy: -702.025 Base-Backbone interact. energy: -4.680 local terms energy: -747.836356 where: bonds (distance) C4'-P energy: -128.345 bonds (distance) P-C4' energy: -125.101 flat angles C4'-P-C4' energy: -157.541 flat angles P-C4'-P energy: -117.440 tors. eta vs tors. theta energy: -219.410 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2234.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.095481 (E_RNA) where: Base-Base interactions energy: -1520.945 where: short stacking energy: -643.819 Base-Backbone interact. energy: -1.866 local terms energy: -715.284543 where: bonds (distance) C4'-P energy: -137.528 bonds (distance) P-C4' energy: -124.438 flat angles C4'-P-C4' energy: -159.089 flat angles P-C4'-P energy: -93.615 tors. eta vs tors. theta energy: -200.614 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2063.218727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.218727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.044063 (E_RNA) where: Base-Base interactions energy: -1379.004 where: short stacking energy: -597.731 Base-Backbone interact. energy: 5.531 local terms energy: -692.571296 where: bonds (distance) C4'-P energy: -119.834 bonds (distance) P-C4' energy: -143.716 flat angles C4'-P-C4' energy: -146.088 flat angles P-C4'-P energy: -104.166 tors. eta vs tors. theta energy: -178.767 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1974.185562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.185562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.244249 (E_RNA) where: Base-Base interactions energy: -1318.760 where: short stacking energy: -531.174 Base-Backbone interact. energy: -1.163 local terms energy: -656.321031 where: bonds (distance) C4'-P energy: -140.914 bonds (distance) P-C4' energy: -124.920 flat angles C4'-P-C4' energy: -139.624 flat angles P-C4'-P energy: -100.456 tors. eta vs tors. theta energy: -150.406 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1782.027206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.315050 (E_RNA) where: Base-Base interactions energy: -1183.592 where: short stacking energy: -522.075 Base-Backbone interact. energy: -3.033 local terms energy: -602.690942 where: bonds (distance) C4'-P energy: -127.019 bonds (distance) P-C4' energy: -121.977 flat angles C4'-P-C4' energy: -138.324 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -141.578 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1677.504064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.504064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.874141 (E_RNA) where: Base-Base interactions energy: -1131.511 where: short stacking energy: -491.144 Base-Backbone interact. energy: 0.755 local terms energy: -553.118265 where: bonds (distance) C4'-P energy: -108.963 bonds (distance) P-C4' energy: -133.206 flat angles C4'-P-C4' energy: -111.684 flat angles P-C4'-P energy: -78.581 tors. eta vs tors. theta energy: -120.685 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1507.549040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.549040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.621187 (E_RNA) where: Base-Base interactions energy: -968.082 where: short stacking energy: -416.724 Base-Backbone interact. energy: -0.113 local terms energy: -549.425394 where: bonds (distance) C4'-P energy: -117.338 bonds (distance) P-C4' energy: -122.657 flat angles C4'-P-C4' energy: -129.666 flat angles P-C4'-P energy: -81.206 tors. eta vs tors. theta energy: -98.558 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1398.224534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.224534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.115805 (E_RNA) where: Base-Base interactions energy: -902.991 where: short stacking energy: -391.089 Base-Backbone interact. energy: -0.740 local terms energy: -499.384914 where: bonds (distance) C4'-P energy: -108.694 bonds (distance) P-C4' energy: -124.874 flat angles C4'-P-C4' energy: -113.904 flat angles P-C4'-P energy: -63.350 tors. eta vs tors. theta energy: -88.563 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1304.700867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.700867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.398001 (E_RNA) where: Base-Base interactions energy: -885.240 where: short stacking energy: -361.365 Base-Backbone interact. energy: 3.144 local terms energy: -437.301720 where: bonds (distance) C4'-P energy: -103.885 bonds (distance) P-C4' energy: -93.355 flat angles C4'-P-C4' energy: -85.104 flat angles P-C4'-P energy: -72.159 tors. eta vs tors. theta energy: -82.799 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2428.977513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.977513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.181017 (E_RNA) where: Base-Base interactions energy: -1678.846 where: short stacking energy: -720.738 Base-Backbone interact. energy: 0.395 local terms energy: -752.730202 where: bonds (distance) C4'-P energy: -128.994 bonds (distance) P-C4' energy: -150.884 flat angles C4'-P-C4' energy: -149.556 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -232.206 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2330.909992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.909992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.175160 (E_RNA) where: Base-Base interactions energy: -1569.994 where: short stacking energy: -685.489 Base-Backbone interact. energy: 0.580 local terms energy: -767.761245 where: bonds (distance) C4'-P energy: -146.437 bonds (distance) P-C4' energy: -133.763 flat angles C4'-P-C4' energy: -151.329 flat angles P-C4'-P energy: -112.594 tors. eta vs tors. theta energy: -223.639 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2262.182966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.182966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.798610 (E_RNA) where: Base-Base interactions energy: -1563.520 where: short stacking energy: -635.296 Base-Backbone interact. energy: -4.886 local terms energy: -697.392408 where: bonds (distance) C4'-P energy: -140.941 bonds (distance) P-C4' energy: -124.417 flat angles C4'-P-C4' energy: -140.528 flat angles P-C4'-P energy: -93.655 tors. eta vs tors. theta energy: -197.851 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2098.116108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.116108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.951400 (E_RNA) where: Base-Base interactions energy: -1439.293 where: short stacking energy: -590.583 Base-Backbone interact. energy: -0.418 local terms energy: -663.240588 where: bonds (distance) C4'-P energy: -125.390 bonds (distance) P-C4' energy: -109.121 flat angles C4'-P-C4' energy: -151.415 flat angles P-C4'-P energy: -91.416 tors. eta vs tors. theta energy: -185.899 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1932.084093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.084093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.400568 (E_RNA) where: Base-Base interactions energy: -1305.842 where: short stacking energy: -530.827 Base-Backbone interact. energy: 0.365 local terms energy: -627.922954 where: bonds (distance) C4'-P energy: -110.775 bonds (distance) P-C4' energy: -128.583 flat angles C4'-P-C4' energy: -138.079 flat angles P-C4'-P energy: -98.447 tors. eta vs tors. theta energy: -152.039 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1778.233756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.233756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.170257 (E_RNA) where: Base-Base interactions energy: -1211.715 where: short stacking energy: -498.632 Base-Backbone interact. energy: -0.515 local terms energy: -570.939978 where: bonds (distance) C4'-P energy: -99.612 bonds (distance) P-C4' energy: -111.611 flat angles C4'-P-C4' energy: -135.599 flat angles P-C4'-P energy: -86.119 tors. eta vs tors. theta energy: -137.999 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1689.430360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.430360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.904153 (E_RNA) where: Base-Base interactions energy: -1145.303 where: short stacking energy: -441.599 Base-Backbone interact. energy: -3.745 local terms energy: -542.855489 where: bonds (distance) C4'-P energy: -87.738 bonds (distance) P-C4' energy: -128.390 flat angles C4'-P-C4' energy: -122.373 flat angles P-C4'-P energy: -79.790 tors. eta vs tors. theta energy: -124.564 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1525.968811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.968811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.739593 (E_RNA) where: Base-Base interactions energy: -1017.754 where: short stacking energy: -452.367 Base-Backbone interact. energy: -1.173 local terms energy: -510.812633 where: bonds (distance) C4'-P energy: -102.145 bonds (distance) P-C4' energy: -111.778 flat angles C4'-P-C4' energy: -112.983 flat angles P-C4'-P energy: -73.472 tors. eta vs tors. theta energy: -110.435 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1360.592163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.592163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.442699 (E_RNA) where: Base-Base interactions energy: -896.158 where: short stacking energy: -352.376 Base-Backbone interact. energy: -2.030 local terms energy: -466.253952 where: bonds (distance) C4'-P energy: -112.357 bonds (distance) P-C4' energy: -116.433 flat angles C4'-P-C4' energy: -108.481 flat angles P-C4'-P energy: -71.662 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1346.130533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.130533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.155457 (E_RNA) where: Base-Base interactions energy: -877.974 where: short stacking energy: -340.141 Base-Backbone interact. energy: 7.712 local terms energy: -481.893736 where: bonds (distance) C4'-P energy: -111.994 bonds (distance) P-C4' energy: -120.341 flat angles C4'-P-C4' energy: -116.076 flat angles P-C4'-P energy: -66.042 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2416.403810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.403810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.735383 (E_RNA) where: Base-Base interactions energy: -1619.879 where: short stacking energy: -710.734 Base-Backbone interact. energy: 0.881 local terms energy: -798.737848 where: bonds (distance) C4'-P energy: -150.000 bonds (distance) P-C4' energy: -140.613 flat angles C4'-P-C4' energy: -154.366 flat angles P-C4'-P energy: -123.213 tors. eta vs tors. theta energy: -230.545 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2363.220399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.220399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.171943 (E_RNA) where: Base-Base interactions energy: -1623.280 where: short stacking energy: -707.161 Base-Backbone interact. energy: -4.237 local terms energy: -744.654912 where: bonds (distance) C4'-P energy: -121.736 bonds (distance) P-C4' energy: -152.984 flat angles C4'-P-C4' energy: -160.482 flat angles P-C4'-P energy: -88.540 tors. eta vs tors. theta energy: -220.913 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2258.601894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.601894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.469098 (E_RNA) where: Base-Base interactions energy: -1555.336 where: short stacking energy: -629.996 Base-Backbone interact. energy: -6.820 local terms energy: -698.313682 where: bonds (distance) C4'-P energy: -136.478 bonds (distance) P-C4' energy: -133.517 flat angles C4'-P-C4' energy: -143.409 flat angles P-C4'-P energy: -92.595 tors. eta vs tors. theta energy: -192.315 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2085.536594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.536594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.248856 (E_RNA) where: Base-Base interactions energy: -1404.705 where: short stacking energy: -602.407 Base-Backbone interact. energy: 2.749 local terms energy: -687.292491 where: bonds (distance) C4'-P energy: -131.551 bonds (distance) P-C4' energy: -126.783 flat angles C4'-P-C4' energy: -144.391 flat angles P-C4'-P energy: -102.898 tors. eta vs tors. theta energy: -181.671 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1941.722505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.722505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.867200 (E_RNA) where: Base-Base interactions energy: -1284.504 where: short stacking energy: -547.361 Base-Backbone interact. energy: -4.395 local terms energy: -653.968088 where: bonds (distance) C4'-P energy: -126.882 bonds (distance) P-C4' energy: -138.634 flat angles C4'-P-C4' energy: -133.440 flat angles P-C4'-P energy: -100.630 tors. eta vs tors. theta energy: -154.382 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1861.100756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.100756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.943499 (E_RNA) where: Base-Base interactions energy: -1215.812 where: short stacking energy: -545.859 Base-Backbone interact. energy: -0.886 local terms energy: -650.245675 where: bonds (distance) C4'-P energy: -127.838 bonds (distance) P-C4' energy: -139.002 flat angles C4'-P-C4' energy: -139.844 flat angles P-C4'-P energy: -86.430 tors. eta vs tors. theta energy: -157.131 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1710.970995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.970995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.026690 (E_RNA) where: Base-Base interactions energy: -1131.854 where: short stacking energy: -468.623 Base-Backbone interact. energy: -1.743 local terms energy: -580.429277 where: bonds (distance) C4'-P energy: -130.318 bonds (distance) P-C4' energy: -105.634 flat angles C4'-P-C4' energy: -134.350 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -128.181 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1476.361125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.361125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.961787 (E_RNA) where: Base-Base interactions energy: -979.613 where: short stacking energy: -416.897 Base-Backbone interact. energy: -2.602 local terms energy: -501.747313 where: bonds (distance) C4'-P energy: -102.451 bonds (distance) P-C4' energy: -111.507 flat angles C4'-P-C4' energy: -121.327 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -101.401 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1313.788274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.788274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.318934 (E_RNA) where: Base-Base interactions energy: -861.829 where: short stacking energy: -358.509 Base-Backbone interact. energy: 6.001 local terms energy: -468.490890 where: bonds (distance) C4'-P energy: -97.684 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -115.047 flat angles P-C4'-P energy: -79.178 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 10.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1424.656599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.656599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.798323 (E_RNA) where: Base-Base interactions energy: -937.283 where: short stacking energy: -400.930 Base-Backbone interact. energy: 1.955 local terms energy: -494.470576 where: bonds (distance) C4'-P energy: -103.367 bonds (distance) P-C4' energy: -123.049 flat angles C4'-P-C4' energy: -109.641 flat angles P-C4'-P energy: -77.740 tors. eta vs tors. theta energy: -80.674 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2432.280661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.280661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.676205 (E_RNA) where: Base-Base interactions energy: -1638.068 where: short stacking energy: -719.577 Base-Backbone interact. energy: 1.891 local terms energy: -797.498953 where: bonds (distance) C4'-P energy: -154.898 bonds (distance) P-C4' energy: -131.093 flat angles C4'-P-C4' energy: -165.734 flat angles P-C4'-P energy: -105.637 tors. eta vs tors. theta energy: -240.137 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2322.559539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.559539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.021439 (E_RNA) where: Base-Base interactions energy: -1572.101 where: short stacking energy: -669.865 Base-Backbone interact. energy: 1.826 local terms energy: -758.746835 where: bonds (distance) C4'-P energy: -124.394 bonds (distance) P-C4' energy: -137.231 flat angles C4'-P-C4' energy: -168.967 flat angles P-C4'-P energy: -108.231 tors. eta vs tors. theta energy: -219.924 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2273.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.963975 (E_RNA) where: Base-Base interactions energy: -1568.456 where: short stacking energy: -665.680 Base-Backbone interact. energy: -9.028 local terms energy: -697.480355 where: bonds (distance) C4'-P energy: -122.980 bonds (distance) P-C4' energy: -134.029 flat angles C4'-P-C4' energy: -149.922 flat angles P-C4'-P energy: -91.161 tors. eta vs tors. theta energy: -199.387 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2074.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.669473 (E_RNA) where: Base-Base interactions energy: -1422.772 where: short stacking energy: -603.692 Base-Backbone interact. energy: -1.307 local terms energy: -655.590150 where: bonds (distance) C4'-P energy: -129.641 bonds (distance) P-C4' energy: -121.469 flat angles C4'-P-C4' energy: -146.216 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -181.418 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1940.420367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.420367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.679710 (E_RNA) where: Base-Base interactions energy: -1316.647 where: short stacking energy: -556.341 Base-Backbone interact. energy: -2.936 local terms energy: -626.096845 where: bonds (distance) C4'-P energy: -110.315 bonds (distance) P-C4' energy: -130.878 flat angles C4'-P-C4' energy: -136.281 flat angles P-C4'-P energy: -86.349 tors. eta vs tors. theta energy: -162.275 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1805.420823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.420823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.908882 (E_RNA) where: Base-Base interactions energy: -1164.404 where: short stacking energy: -541.489 Base-Backbone interact. energy: -2.698 local terms energy: -643.806901 where: bonds (distance) C4'-P energy: -123.997 bonds (distance) P-C4' energy: -126.664 flat angles C4'-P-C4' energy: -152.334 flat angles P-C4'-P energy: -85.617 tors. eta vs tors. theta energy: -155.196 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1735.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.537664 (E_RNA) where: Base-Base interactions energy: -1167.064 where: short stacking energy: -491.268 Base-Backbone interact. energy: -2.883 local terms energy: -567.591371 where: bonds (distance) C4'-P energy: -85.281 bonds (distance) P-C4' energy: -126.760 flat angles C4'-P-C4' energy: -141.938 flat angles P-C4'-P energy: -78.027 tors. eta vs tors. theta energy: -135.586 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1533.366725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.366725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.543064 (E_RNA) where: Base-Base interactions energy: -1015.789 where: short stacking energy: -422.941 Base-Backbone interact. energy: 0.091 local terms energy: -521.844828 where: bonds (distance) C4'-P energy: -106.408 bonds (distance) P-C4' energy: -107.388 flat angles C4'-P-C4' energy: -117.843 flat angles P-C4'-P energy: -78.628 tors. eta vs tors. theta energy: -111.578 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1468.686194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.686194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.799605 (E_RNA) where: Base-Base interactions energy: -974.781 where: short stacking energy: -403.110 Base-Backbone interact. energy: 1.107 local terms energy: -498.125181 where: bonds (distance) C4'-P energy: -125.868 bonds (distance) P-C4' energy: -83.627 flat angles C4'-P-C4' energy: -122.379 flat angles P-C4'-P energy: -76.968 tors. eta vs tors. theta energy: -89.283 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1268.402147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.402147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.369772 (E_RNA) where: Base-Base interactions energy: -834.171 where: short stacking energy: -320.265 Base-Backbone interact. energy: -4.792 local terms energy: -444.406595 where: bonds (distance) C4'-P energy: -115.993 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -125.940 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 14.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2487.191470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.191470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.308112 (E_RNA) where: Base-Base interactions energy: -1699.083 where: short stacking energy: -741.301 Base-Backbone interact. energy: -7.269 local terms energy: -782.955700 where: bonds (distance) C4'-P energy: -142.867 bonds (distance) P-C4' energy: -140.500 flat angles C4'-P-C4' energy: -157.841 flat angles P-C4'-P energy: -105.177 tors. eta vs tors. theta energy: -236.571 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2314.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.425061 (E_RNA) where: Base-Base interactions energy: -1580.472 where: short stacking energy: -682.746 Base-Backbone interact. energy: -0.122 local terms energy: -742.831169 where: bonds (distance) C4'-P energy: -135.734 bonds (distance) P-C4' energy: -144.822 flat angles C4'-P-C4' energy: -143.049 flat angles P-C4'-P energy: -112.981 tors. eta vs tors. theta energy: -206.245 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2267.152392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.152392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.764945 (E_RNA) where: Base-Base interactions energy: -1569.132 where: short stacking energy: -649.162 Base-Backbone interact. energy: -2.144 local terms energy: -698.488899 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -133.085 flat angles C4'-P-C4' energy: -155.993 flat angles P-C4'-P energy: -83.722 tors. eta vs tors. theta energy: -194.434 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2059.725172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.725172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.807072 (E_RNA) where: Base-Base interactions energy: -1349.265 where: short stacking energy: -604.503 Base-Backbone interact. energy: -2.807 local terms energy: -711.734929 where: bonds (distance) C4'-P energy: -124.468 bonds (distance) P-C4' energy: -135.220 flat angles C4'-P-C4' energy: -156.671 flat angles P-C4'-P energy: -104.711 tors. eta vs tors. theta energy: -190.665 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1921.672392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.672392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.808877 (E_RNA) where: Base-Base interactions energy: -1300.603 where: short stacking energy: -552.672 Base-Backbone interact. energy: -0.983 local terms energy: -629.223020 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -126.519 flat angles C4'-P-C4' energy: -127.933 flat angles P-C4'-P energy: -86.497 tors. eta vs tors. theta energy: -166.264 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1829.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.224186 (E_RNA) where: Base-Base interactions energy: -1206.864 where: short stacking energy: -514.210 Base-Backbone interact. energy: 0.442 local terms energy: -626.802491 where: bonds (distance) C4'-P energy: -132.809 bonds (distance) P-C4' energy: -136.373 flat angles C4'-P-C4' energy: -142.143 flat angles P-C4'-P energy: -77.617 tors. eta vs tors. theta energy: -137.861 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1698.172112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.172112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.263638 (E_RNA) where: Base-Base interactions energy: -1115.088 where: short stacking energy: -472.901 Base-Backbone interact. energy: -1.466 local terms energy: -592.709125 where: bonds (distance) C4'-P energy: -130.057 bonds (distance) P-C4' energy: -115.872 flat angles C4'-P-C4' energy: -126.117 flat angles P-C4'-P energy: -88.143 tors. eta vs tors. theta energy: -132.519 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1633.404109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.404109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.532617 (E_RNA) where: Base-Base interactions energy: -1077.128 where: short stacking energy: -481.791 Base-Backbone interact. energy: 0.114 local terms energy: -559.519232 where: bonds (distance) C4'-P energy: -105.778 bonds (distance) P-C4' energy: -105.713 flat angles C4'-P-C4' energy: -124.002 flat angles P-C4'-P energy: -84.573 tors. eta vs tors. theta energy: -139.454 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1450.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.708013 (E_RNA) where: Base-Base interactions energy: -943.331 where: short stacking energy: -421.171 Base-Backbone interact. energy: 3.322 local terms energy: -518.699625 where: bonds (distance) C4'-P energy: -116.357 bonds (distance) P-C4' energy: -124.575 flat angles C4'-P-C4' energy: -122.491 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1289.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.806500 (E_RNA) where: Base-Base interactions energy: -833.763 where: short stacking energy: -341.832 Base-Backbone interact. energy: -1.008 local terms energy: -472.035546 where: bonds (distance) C4'-P energy: -104.002 bonds (distance) P-C4' energy: -126.123 flat angles C4'-P-C4' energy: -111.352 flat angles P-C4'-P energy: -66.499 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 17.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2446.312054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.312054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.670182 (E_RNA) where: Base-Base interactions energy: -1650.524 where: short stacking energy: -716.440 Base-Backbone interact. energy: -4.070 local terms energy: -793.076545 where: bonds (distance) C4'-P energy: -153.469 bonds (distance) P-C4' energy: -135.824 flat angles C4'-P-C4' energy: -165.341 flat angles P-C4'-P energy: -105.365 tors. eta vs tors. theta energy: -233.077 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2338.289441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.289441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.040385 (E_RNA) where: Base-Base interactions energy: -1606.001 where: short stacking energy: -677.383 Base-Backbone interact. energy: 1.834 local terms energy: -741.872839 where: bonds (distance) C4'-P energy: -135.219 bonds (distance) P-C4' energy: -137.395 flat angles C4'-P-C4' energy: -142.971 flat angles P-C4'-P energy: -109.099 tors. eta vs tors. theta energy: -217.188 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2265.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.853467 (E_RNA) where: Base-Base interactions energy: -1562.472 where: short stacking energy: -651.751 Base-Backbone interact. energy: -1.861 local terms energy: -703.520370 where: bonds (distance) C4'-P energy: -135.387 bonds (distance) P-C4' energy: -110.488 flat angles C4'-P-C4' energy: -159.002 flat angles P-C4'-P energy: -105.369 tors. eta vs tors. theta energy: -193.274 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2070.328473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.328473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.163330 (E_RNA) where: Base-Base interactions energy: -1374.484 where: short stacking energy: -613.137 Base-Backbone interact. energy: -6.713 local terms energy: -693.965797 where: bonds (distance) C4'-P energy: -130.085 bonds (distance) P-C4' energy: -137.539 flat angles C4'-P-C4' energy: -143.650 flat angles P-C4'-P energy: -96.522 tors. eta vs tors. theta energy: -186.169 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1893.125345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.125345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.365247 (E_RNA) where: Base-Base interactions energy: -1255.593 where: short stacking energy: -548.725 Base-Backbone interact. energy: -2.426 local terms energy: -637.346677 where: bonds (distance) C4'-P energy: -115.841 bonds (distance) P-C4' energy: -129.803 flat angles C4'-P-C4' energy: -137.580 flat angles P-C4'-P energy: -87.135 tors. eta vs tors. theta energy: -166.987 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1894.996832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.452557 (E_RNA) where: Base-Base interactions energy: -1255.079 where: short stacking energy: -528.217 Base-Backbone interact. energy: 1.893 local terms energy: -644.266535 where: bonds (distance) C4'-P energy: -123.937 bonds (distance) P-C4' energy: -137.195 flat angles C4'-P-C4' energy: -129.056 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -163.610 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1707.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.220894 (E_RNA) where: Base-Base interactions energy: -1130.673 where: short stacking energy: -490.298 Base-Backbone interact. energy: 2.843 local terms energy: -583.390127 where: bonds (distance) C4'-P energy: -113.548 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -128.792 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -141.785 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1591.550069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.550069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.464053 (E_RNA) where: Base-Base interactions energy: -1017.154 where: short stacking energy: -422.537 Base-Backbone interact. energy: 2.351 local terms energy: -578.661124 where: bonds (distance) C4'-P energy: -110.514 bonds (distance) P-C4' energy: -147.357 flat angles C4'-P-C4' energy: -127.322 flat angles P-C4'-P energy: -76.415 tors. eta vs tors. theta energy: -117.053 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1463.331445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.331445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.612331 (E_RNA) where: Base-Base interactions energy: -978.534 where: short stacking energy: -427.161 Base-Backbone interact. energy: 3.761 local terms energy: -491.838746 where: bonds (distance) C4'-P energy: -114.402 bonds (distance) P-C4' energy: -84.880 flat angles C4'-P-C4' energy: -119.514 flat angles P-C4'-P energy: -74.066 tors. eta vs tors. theta energy: -98.976 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1267.303694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.303694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.130559 (E_RNA) where: Base-Base interactions energy: -826.578 where: short stacking energy: -347.540 Base-Backbone interact. energy: 0.253 local terms energy: -456.805939 where: bonds (distance) C4'-P energy: -107.921 bonds (distance) P-C4' energy: -116.025 flat angles C4'-P-C4' energy: -106.654 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -83.244 Dist. restrs. and SS energy: 15.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2451.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.090439 (E_RNA) where: Base-Base interactions energy: -1691.567 where: short stacking energy: -725.001 Base-Backbone interact. energy: -2.242 local terms energy: -759.281312 where: bonds (distance) C4'-P energy: -142.061 bonds (distance) P-C4' energy: -127.015 flat angles C4'-P-C4' energy: -161.453 flat angles P-C4'-P energy: -99.535 tors. eta vs tors. theta energy: -229.218 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2329.821761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.821761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.356559 (E_RNA) where: Base-Base interactions energy: -1568.114 where: short stacking energy: -699.823 Base-Backbone interact. energy: -6.192 local terms energy: -762.050663 where: bonds (distance) C4'-P energy: -142.026 bonds (distance) P-C4' energy: -137.376 flat angles C4'-P-C4' energy: -145.580 flat angles P-C4'-P energy: -102.450 tors. eta vs tors. theta energy: -234.618 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2271.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.708788 (E_RNA) where: Base-Base interactions energy: -1549.841 where: short stacking energy: -619.113 Base-Backbone interact. energy: -2.063 local terms energy: -722.804151 where: bonds (distance) C4'-P energy: -141.142 bonds (distance) P-C4' energy: -138.745 flat angles C4'-P-C4' energy: -146.236 flat angles P-C4'-P energy: -96.665 tors. eta vs tors. theta energy: -200.017 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2090.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.276643 (E_RNA) where: Base-Base interactions energy: -1407.430 where: short stacking energy: -616.876 Base-Backbone interact. energy: -3.173 local terms energy: -684.673452 where: bonds (distance) C4'-P energy: -130.138 bonds (distance) P-C4' energy: -134.525 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -89.357 tors. eta vs tors. theta energy: -183.504 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1911.713550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.713550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.643031 (E_RNA) where: Base-Base interactions energy: -1308.030 where: short stacking energy: -558.750 Base-Backbone interact. energy: -2.537 local terms energy: -603.076365 where: bonds (distance) C4'-P energy: -120.452 bonds (distance) P-C4' energy: -108.918 flat angles C4'-P-C4' energy: -131.819 flat angles P-C4'-P energy: -82.203 tors. eta vs tors. theta energy: -159.685 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1876.494806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.146173 (E_RNA) where: Base-Base interactions energy: -1289.117 where: short stacking energy: -518.248 Base-Backbone interact. energy: -2.479 local terms energy: -587.550014 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -126.008 flat angles C4'-P-C4' energy: -128.686 flat angles P-C4'-P energy: -78.085 tors. eta vs tors. theta energy: -143.040 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1708.593802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.589651 (E_RNA) where: Base-Base interactions energy: -1133.217 where: short stacking energy: -477.536 Base-Backbone interact. energy: -2.939 local terms energy: -578.434272 where: bonds (distance) C4'-P energy: -123.493 bonds (distance) P-C4' energy: -109.476 flat angles C4'-P-C4' energy: -136.287 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -132.331 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1545.842956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.842956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.210828 (E_RNA) where: Base-Base interactions energy: -1006.590 where: short stacking energy: -429.330 Base-Backbone interact. energy: 0.520 local terms energy: -544.140605 where: bonds (distance) C4'-P energy: -130.792 bonds (distance) P-C4' energy: -104.532 flat angles C4'-P-C4' energy: -110.411 flat angles P-C4'-P energy: -75.777 tors. eta vs tors. theta energy: -122.628 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1482.332280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.332280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.910543 (E_RNA) where: Base-Base interactions energy: -983.485 where: short stacking energy: -426.355 Base-Backbone interact. energy: -3.071 local terms energy: -497.353938 where: bonds (distance) C4'-P energy: -96.429 bonds (distance) P-C4' energy: -107.125 flat angles C4'-P-C4' energy: -136.900 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -99.577 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1347.358184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.358184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.152465 (E_RNA) where: Base-Base interactions energy: -875.749 where: short stacking energy: -373.674 Base-Backbone interact. energy: -3.259 local terms energy: -475.144482 where: bonds (distance) C4'-P energy: -110.233 bonds (distance) P-C4' energy: -115.058 flat angles C4'-P-C4' energy: -116.810 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -91.959 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2415.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.889193 (E_RNA) where: Base-Base interactions energy: -1659.825 where: short stacking energy: -711.642 Base-Backbone interact. energy: -0.198 local terms energy: -755.866154 where: bonds (distance) C4'-P energy: -135.426 bonds (distance) P-C4' energy: -148.121 flat angles C4'-P-C4' energy: -158.677 flat angles P-C4'-P energy: -94.224 tors. eta vs tors. theta energy: -219.418 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2321.730120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.730120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.302177 (E_RNA) where: Base-Base interactions energy: -1579.584 where: short stacking energy: -682.949 Base-Backbone interact. energy: -2.730 local terms energy: -747.987944 where: bonds (distance) C4'-P energy: -128.667 bonds (distance) P-C4' energy: -145.832 flat angles C4'-P-C4' energy: -153.510 flat angles P-C4'-P energy: -92.556 tors. eta vs tors. theta energy: -227.424 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2299.332375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.332375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.843302 (E_RNA) where: Base-Base interactions energy: -1602.012 where: short stacking energy: -640.675 Base-Backbone interact. energy: -5.706 local terms energy: -694.125306 where: bonds (distance) C4'-P energy: -110.992 bonds (distance) P-C4' energy: -130.204 flat angles C4'-P-C4' energy: -153.345 flat angles P-C4'-P energy: -98.309 tors. eta vs tors. theta energy: -201.276 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2088.215429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.215429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.524816 (E_RNA) where: Base-Base interactions energy: -1428.352 where: short stacking energy: -649.260 Base-Backbone interact. energy: -1.082 local terms energy: -665.090670 where: bonds (distance) C4'-P energy: -110.060 bonds (distance) P-C4' energy: -118.291 flat angles C4'-P-C4' energy: -138.905 flat angles P-C4'-P energy: -105.108 tors. eta vs tors. theta energy: -192.727 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1911.762731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.762731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.899368 (E_RNA) where: Base-Base interactions energy: -1275.048 where: short stacking energy: -523.608 Base-Backbone interact. energy: -2.527 local terms energy: -635.324322 where: bonds (distance) C4'-P energy: -132.444 bonds (distance) P-C4' energy: -124.011 flat angles C4'-P-C4' energy: -137.452 flat angles P-C4'-P energy: -90.008 tors. eta vs tors. theta energy: -151.408 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1843.070304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.070304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.278288 (E_RNA) where: Base-Base interactions energy: -1216.514 where: short stacking energy: -495.071 Base-Backbone interact. energy: -2.767 local terms energy: -627.997084 where: bonds (distance) C4'-P energy: -136.318 bonds (distance) P-C4' energy: -129.694 flat angles C4'-P-C4' energy: -139.860 flat angles P-C4'-P energy: -69.244 tors. eta vs tors. theta energy: -152.880 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1761.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.088394 (E_RNA) where: Base-Base interactions energy: -1168.929 where: short stacking energy: -515.631 Base-Backbone interact. energy: 2.207 local terms energy: -598.366816 where: bonds (distance) C4'-P energy: -103.472 bonds (distance) P-C4' energy: -124.709 flat angles C4'-P-C4' energy: -128.869 flat angles P-C4'-P energy: -86.451 tors. eta vs tors. theta energy: -154.866 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1586.827346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.827346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.936964 (E_RNA) where: Base-Base interactions energy: -1035.737 where: short stacking energy: -444.920 Base-Backbone interact. energy: -0.184 local terms energy: -555.015662 where: bonds (distance) C4'-P energy: -92.894 bonds (distance) P-C4' energy: -107.932 flat angles C4'-P-C4' energy: -131.794 flat angles P-C4'-P energy: -89.032 tors. eta vs tors. theta energy: -133.364 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1428.909477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.909477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.792997 (E_RNA) where: Base-Base interactions energy: -936.434 where: short stacking energy: -362.496 Base-Backbone interact. energy: -0.114 local terms energy: -497.245352 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -113.154 flat angles C4'-P-C4' energy: -125.484 flat angles P-C4'-P energy: -69.501 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1319.127753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.127753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.006795 (E_RNA) where: Base-Base interactions energy: -846.264 where: short stacking energy: -375.822 Base-Backbone interact. energy: -2.766 local terms energy: -477.977241 where: bonds (distance) C4'-P energy: -114.438 bonds (distance) P-C4' energy: -104.588 flat angles C4'-P-C4' energy: -109.703 flat angles P-C4'-P energy: -72.864 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2447.927190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.927190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.382080 (E_RNA) where: Base-Base interactions energy: -1677.152 where: short stacking energy: -719.306 Base-Backbone interact. energy: -3.696 local terms energy: -768.534544 where: bonds (distance) C4'-P energy: -138.010 bonds (distance) P-C4' energy: -120.829 flat angles C4'-P-C4' energy: -163.576 flat angles P-C4'-P energy: -117.416 tors. eta vs tors. theta energy: -228.703 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2336.903628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.903628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.833808 (E_RNA) where: Base-Base interactions energy: -1580.277 where: short stacking energy: -653.259 Base-Backbone interact. energy: -2.943 local terms energy: -756.613630 where: bonds (distance) C4'-P energy: -139.578 bonds (distance) P-C4' energy: -150.273 flat angles C4'-P-C4' energy: -163.187 flat angles P-C4'-P energy: -110.513 tors. eta vs tors. theta energy: -193.062 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2267.319035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.319035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.123584 (E_RNA) where: Base-Base interactions energy: -1551.775 where: short stacking energy: -655.501 Base-Backbone interact. energy: -3.583 local terms energy: -719.765693 where: bonds (distance) C4'-P energy: -132.516 bonds (distance) P-C4' energy: -130.134 flat angles C4'-P-C4' energy: -151.282 flat angles P-C4'-P energy: -100.714 tors. eta vs tors. theta energy: -205.120 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2075.010879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.010879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.946291 (E_RNA) where: Base-Base interactions energy: -1396.485 where: short stacking energy: -619.778 Base-Backbone interact. energy: -1.252 local terms energy: -683.208967 where: bonds (distance) C4'-P energy: -140.931 bonds (distance) P-C4' energy: -117.422 flat angles C4'-P-C4' energy: -151.545 flat angles P-C4'-P energy: -100.248 tors. eta vs tors. theta energy: -173.063 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1878.431486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.431486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.339953 (E_RNA) where: Base-Base interactions energy: -1272.288 where: short stacking energy: -546.349 Base-Backbone interact. energy: 1.171 local terms energy: -609.223464 where: bonds (distance) C4'-P energy: -121.259 bonds (distance) P-C4' energy: -120.786 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -85.657 tors. eta vs tors. theta energy: -148.445 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1914.356112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.356112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.304545 (E_RNA) where: Base-Base interactions energy: -1303.465 where: short stacking energy: -556.009 Base-Backbone interact. energy: -2.226 local terms energy: -614.613775 where: bonds (distance) C4'-P energy: -114.835 bonds (distance) P-C4' energy: -114.336 flat angles C4'-P-C4' energy: -136.320 flat angles P-C4'-P energy: -86.712 tors. eta vs tors. theta energy: -162.411 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1739.653783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.653783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.669831 (E_RNA) where: Base-Base interactions energy: -1163.356 where: short stacking energy: -505.367 Base-Backbone interact. energy: -2.232 local terms energy: -580.081138 where: bonds (distance) C4'-P energy: -122.666 bonds (distance) P-C4' energy: -114.931 flat angles C4'-P-C4' energy: -113.760 flat angles P-C4'-P energy: -95.723 tors. eta vs tors. theta energy: -133.002 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1593.483275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.483275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.751722 (E_RNA) where: Base-Base interactions energy: -1034.311 where: short stacking energy: -440.656 Base-Backbone interact. energy: -4.174 local terms energy: -557.266961 where: bonds (distance) C4'-P energy: -91.406 bonds (distance) P-C4' energy: -126.668 flat angles C4'-P-C4' energy: -136.600 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -133.622 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1437.148711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.148711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.816923 (E_RNA) where: Base-Base interactions energy: -953.352 where: short stacking energy: -394.315 Base-Backbone interact. energy: -2.577 local terms energy: -493.887943 where: bonds (distance) C4'-P energy: -102.860 bonds (distance) P-C4' energy: -109.276 flat angles C4'-P-C4' energy: -92.266 flat angles P-C4'-P energy: -74.235 tors. eta vs tors. theta energy: -115.251 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1344.137983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.137983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.884391 (E_RNA) where: Base-Base interactions energy: -887.538 where: short stacking energy: -380.499 Base-Backbone interact. energy: 1.256 local terms energy: -466.602276 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -110.531 flat angles C4'-P-C4' energy: -103.160 flat angles P-C4'-P energy: -82.104 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2417.793045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.793045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.058304 (E_RNA) where: Base-Base interactions energy: -1660.579 where: short stacking energy: -707.076 Base-Backbone interact. energy: -3.340 local terms energy: -755.139261 where: bonds (distance) C4'-P energy: -141.045 bonds (distance) P-C4' energy: -142.239 flat angles C4'-P-C4' energy: -156.904 flat angles P-C4'-P energy: -95.377 tors. eta vs tors. theta energy: -219.574 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2337.897213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.897213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.737383 (E_RNA) where: Base-Base interactions energy: -1608.889 where: short stacking energy: -676.834 Base-Backbone interact. energy: -5.759 local terms energy: -728.088924 where: bonds (distance) C4'-P energy: -135.695 bonds (distance) P-C4' energy: -140.139 flat angles C4'-P-C4' energy: -150.814 flat angles P-C4'-P energy: -104.149 tors. eta vs tors. theta energy: -197.292 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2243.394967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.394967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.461524 (E_RNA) where: Base-Base interactions energy: -1533.853 where: short stacking energy: -641.050 Base-Backbone interact. energy: 0.919 local terms energy: -717.528169 where: bonds (distance) C4'-P energy: -129.671 bonds (distance) P-C4' energy: -137.547 flat angles C4'-P-C4' energy: -152.143 flat angles P-C4'-P energy: -89.831 tors. eta vs tors. theta energy: -208.336 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2100.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.419703 (E_RNA) where: Base-Base interactions energy: -1408.204 where: short stacking energy: -611.018 Base-Backbone interact. energy: -2.511 local terms energy: -695.704248 where: bonds (distance) C4'-P energy: -131.776 bonds (distance) P-C4' energy: -140.739 flat angles C4'-P-C4' energy: -142.632 flat angles P-C4'-P energy: -88.143 tors. eta vs tors. theta energy: -192.415 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1902.717463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.717463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.809350 (E_RNA) where: Base-Base interactions energy: -1267.135 where: short stacking energy: -548.001 Base-Backbone interact. energy: -2.338 local terms energy: -637.336706 where: bonds (distance) C4'-P energy: -102.689 bonds (distance) P-C4' energy: -125.854 flat angles C4'-P-C4' energy: -140.187 flat angles P-C4'-P energy: -97.949 tors. eta vs tors. theta energy: -170.658 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1897.069431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.069431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.123182 (E_RNA) where: Base-Base interactions energy: -1291.338 where: short stacking energy: -519.632 Base-Backbone interact. energy: 4.143 local terms energy: -613.928548 where: bonds (distance) C4'-P energy: -119.953 bonds (distance) P-C4' energy: -131.942 flat angles C4'-P-C4' energy: -137.387 flat angles P-C4'-P energy: -85.478 tors. eta vs tors. theta energy: -139.169 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1748.286207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.286207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.083696 (E_RNA) where: Base-Base interactions energy: -1200.706 where: short stacking energy: -507.961 Base-Backbone interact. energy: 0.028 local terms energy: -553.405072 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -113.010 flat angles C4'-P-C4' energy: -130.806 flat angles P-C4'-P energy: -67.253 tors. eta vs tors. theta energy: -146.464 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1643.691890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.691890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.440012 (E_RNA) where: Base-Base interactions energy: -1080.702 where: short stacking energy: -462.577 Base-Backbone interact. energy: 0.169 local terms energy: -564.907177 where: bonds (distance) C4'-P energy: -129.730 bonds (distance) P-C4' energy: -115.096 flat angles C4'-P-C4' energy: -113.500 flat angles P-C4'-P energy: -85.044 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1435.190189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.190189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.031287 (E_RNA) where: Base-Base interactions energy: -933.508 where: short stacking energy: -379.861 Base-Backbone interact. energy: 1.683 local terms energy: -507.206143 where: bonds (distance) C4'-P energy: -92.504 bonds (distance) P-C4' energy: -122.098 flat angles C4'-P-C4' energy: -114.638 flat angles P-C4'-P energy: -71.827 tors. eta vs tors. theta energy: -106.138 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1252.440127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.440127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.915577 (E_RNA) where: Base-Base interactions energy: -791.374 where: short stacking energy: -326.648 Base-Backbone interact. energy: 2.253 local terms energy: -477.794691 where: bonds (distance) C4'-P energy: -110.338 bonds (distance) P-C4' energy: -123.045 flat angles C4'-P-C4' energy: -107.892 flat angles P-C4'-P energy: -75.849 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2444.236131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.236131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.653044 (E_RNA) where: Base-Base interactions energy: -1693.140 where: short stacking energy: -717.639 Base-Backbone interact. energy: -3.977 local terms energy: -749.536516 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -128.591 flat angles C4'-P-C4' energy: -161.926 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -222.010 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2322.416978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.416978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.061200 (E_RNA) where: Base-Base interactions energy: -1595.177 where: short stacking energy: -649.401 Base-Backbone interact. energy: -7.897 local terms energy: -722.987521 where: bonds (distance) C4'-P energy: -136.589 bonds (distance) P-C4' energy: -134.038 flat angles C4'-P-C4' energy: -145.991 flat angles P-C4'-P energy: -104.841 tors. eta vs tors. theta energy: -201.529 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2263.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.620918 (E_RNA) where: Base-Base interactions energy: -1551.989 where: short stacking energy: -685.287 Base-Backbone interact. energy: -3.192 local terms energy: -717.439600 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -140.557 flat angles C4'-P-C4' energy: -152.155 flat angles P-C4'-P energy: -89.974 tors. eta vs tors. theta energy: -210.524 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2065.639167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.639167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.310764 (E_RNA) where: Base-Base interactions energy: -1369.038 where: short stacking energy: -623.359 Base-Backbone interact. energy: -0.878 local terms energy: -701.394371 where: bonds (distance) C4'-P energy: -127.048 bonds (distance) P-C4' energy: -134.425 flat angles C4'-P-C4' energy: -149.659 flat angles P-C4'-P energy: -95.261 tors. eta vs tors. theta energy: -195.003 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1901.419709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.419709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.908609 (E_RNA) where: Base-Base interactions energy: -1243.593 where: short stacking energy: -561.942 Base-Backbone interact. energy: -1.166 local terms energy: -658.149493 where: bonds (distance) C4'-P energy: -125.806 bonds (distance) P-C4' energy: -133.226 flat angles C4'-P-C4' energy: -133.212 flat angles P-C4'-P energy: -99.322 tors. eta vs tors. theta energy: -166.585 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1829.849730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.849730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.425712 (E_RNA) where: Base-Base interactions energy: -1235.571 where: short stacking energy: -495.463 Base-Backbone interact. energy: 4.809 local terms energy: -603.663531 where: bonds (distance) C4'-P energy: -98.836 bonds (distance) P-C4' energy: -124.469 flat angles C4'-P-C4' energy: -148.436 flat angles P-C4'-P energy: -95.211 tors. eta vs tors. theta energy: -136.711 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1677.990449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.990449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.271791 (E_RNA) where: Base-Base interactions energy: -1108.989 where: short stacking energy: -491.559 Base-Backbone interact. energy: -0.798 local terms energy: -571.484662 where: bonds (distance) C4'-P energy: -119.764 bonds (distance) P-C4' energy: -108.073 flat angles C4'-P-C4' energy: -124.746 flat angles P-C4'-P energy: -85.821 tors. eta vs tors. theta energy: -133.080 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1639.268986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.268986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.863320 (E_RNA) where: Base-Base interactions energy: -1069.615 where: short stacking energy: -480.720 Base-Backbone interact. energy: 1.645 local terms energy: -579.892727 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -123.417 flat angles C4'-P-C4' energy: -135.909 flat angles P-C4'-P energy: -81.301 tors. eta vs tors. theta energy: -133.405 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1439.884281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.884281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.819728 (E_RNA) where: Base-Base interactions energy: -931.084 where: short stacking energy: -404.247 Base-Backbone interact. energy: 3.820 local terms energy: -519.555318 where: bonds (distance) C4'-P energy: -120.930 bonds (distance) P-C4' energy: -108.342 flat angles C4'-P-C4' energy: -124.207 flat angles P-C4'-P energy: -78.238 tors. eta vs tors. theta energy: -87.838 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1315.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.808197 (E_RNA) where: Base-Base interactions energy: -837.046 where: short stacking energy: -368.196 Base-Backbone interact. energy: -1.724 local terms energy: -484.039124 where: bonds (distance) C4'-P energy: -104.769 bonds (distance) P-C4' energy: -103.334 flat angles C4'-P-C4' energy: -122.083 flat angles P-C4'-P energy: -72.550 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2428.924077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.924077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.370988 (E_RNA) where: Base-Base interactions energy: -1672.882 where: short stacking energy: -712.493 Base-Backbone interact. energy: -5.347 local terms energy: -752.142118 where: bonds (distance) C4'-P energy: -127.777 bonds (distance) P-C4' energy: -140.585 flat angles C4'-P-C4' energy: -160.054 flat angles P-C4'-P energy: -96.383 tors. eta vs tors. theta energy: -227.344 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2316.099135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.099135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.423810 (E_RNA) where: Base-Base interactions energy: -1595.415 where: short stacking energy: -652.785 Base-Backbone interact. energy: -7.570 local terms energy: -716.438737 where: bonds (distance) C4'-P energy: -121.529 bonds (distance) P-C4' energy: -137.466 flat angles C4'-P-C4' energy: -147.718 flat angles P-C4'-P energy: -107.301 tors. eta vs tors. theta energy: -202.425 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2274.666707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.666707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.771150 (E_RNA) where: Base-Base interactions energy: -1542.790 where: short stacking energy: -662.530 Base-Backbone interact. energy: -0.484 local terms energy: -738.497304 where: bonds (distance) C4'-P energy: -140.669 bonds (distance) P-C4' energy: -134.531 flat angles C4'-P-C4' energy: -142.666 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -220.237 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2145.963878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.963878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.556846 (E_RNA) where: Base-Base interactions energy: -1460.845 where: short stacking energy: -645.386 Base-Backbone interact. energy: -1.909 local terms energy: -686.803043 where: bonds (distance) C4'-P energy: -121.836 bonds (distance) P-C4' energy: -113.881 flat angles C4'-P-C4' energy: -147.410 flat angles P-C4'-P energy: -97.666 tors. eta vs tors. theta energy: -206.010 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1933.586172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.586172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.827807 (E_RNA) where: Base-Base interactions energy: -1278.339 where: short stacking energy: -583.524 Base-Backbone interact. energy: -3.545 local terms energy: -654.943938 where: bonds (distance) C4'-P energy: -128.332 bonds (distance) P-C4' energy: -114.937 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -99.364 tors. eta vs tors. theta energy: -169.904 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1812.492433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.492433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.249784 (E_RNA) where: Base-Base interactions energy: -1250.020 where: short stacking energy: -484.069 Base-Backbone interact. energy: 6.837 local terms energy: -574.066396 where: bonds (distance) C4'-P energy: -98.434 bonds (distance) P-C4' energy: -123.255 flat angles C4'-P-C4' energy: -133.303 flat angles P-C4'-P energy: -85.665 tors. eta vs tors. theta energy: -133.410 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1665.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.840729 (E_RNA) where: Base-Base interactions energy: -1119.237 where: short stacking energy: -491.067 Base-Backbone interact. energy: 0.931 local terms energy: -554.535440 where: bonds (distance) C4'-P energy: -97.222 bonds (distance) P-C4' energy: -124.928 flat angles C4'-P-C4' energy: -126.339 flat angles P-C4'-P energy: -81.014 tors. eta vs tors. theta energy: -125.032 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1606.934356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.035667 (E_RNA) where: Base-Base interactions energy: -1060.249 where: short stacking energy: -463.388 Base-Backbone interact. energy: -1.648 local terms energy: -554.138935 where: bonds (distance) C4'-P energy: -83.544 bonds (distance) P-C4' energy: -130.472 flat angles C4'-P-C4' energy: -122.095 flat angles P-C4'-P energy: -82.880 tors. eta vs tors. theta energy: -135.148 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1318.248232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.248232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.210681 (E_RNA) where: Base-Base interactions energy: -849.496 where: short stacking energy: -368.924 Base-Backbone interact. energy: 1.951 local terms energy: -484.665951 where: bonds (distance) C4'-P energy: -105.046 bonds (distance) P-C4' energy: -112.011 flat angles C4'-P-C4' energy: -99.070 flat angles P-C4'-P energy: -85.978 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1406.240178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.240178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.844353 (E_RNA) where: Base-Base interactions energy: -900.355 where: short stacking energy: -387.273 Base-Backbone interact. energy: -3.226 local terms energy: -507.263519 where: bonds (distance) C4'-P energy: -112.640 bonds (distance) P-C4' energy: -101.778 flat angles C4'-P-C4' energy: -112.930 flat angles P-C4'-P energy: -76.954 tors. eta vs tors. theta energy: -102.962 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2437.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.589622 (E_RNA) where: Base-Base interactions energy: -1654.512 where: short stacking energy: -706.549 Base-Backbone interact. energy: 2.737 local terms energy: -787.813993 where: bonds (distance) C4'-P energy: -144.721 bonds (distance) P-C4' energy: -134.195 flat angles C4'-P-C4' energy: -162.413 flat angles P-C4'-P energy: -115.837 tors. eta vs tors. theta energy: -230.649 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2296.024861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.024861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.579103 (E_RNA) where: Base-Base interactions energy: -1568.823 where: short stacking energy: -664.508 Base-Backbone interact. energy: 0.542 local terms energy: -732.298467 where: bonds (distance) C4'-P energy: -137.395 bonds (distance) P-C4' energy: -134.381 flat angles C4'-P-C4' energy: -162.396 flat angles P-C4'-P energy: -97.042 tors. eta vs tors. theta energy: -201.084 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2296.036085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.036085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.096563 (E_RNA) where: Base-Base interactions energy: -1611.358 where: short stacking energy: -673.160 Base-Backbone interact. energy: -1.191 local terms energy: -690.547963 where: bonds (distance) C4'-P energy: -106.952 bonds (distance) P-C4' energy: -125.552 flat angles C4'-P-C4' energy: -143.323 flat angles P-C4'-P energy: -104.337 tors. eta vs tors. theta energy: -210.384 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2092.949395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.949395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.449155 (E_RNA) where: Base-Base interactions energy: -1399.305 where: short stacking energy: -611.305 Base-Backbone interact. energy: 0.994 local terms energy: -698.138338 where: bonds (distance) C4'-P energy: -132.235 bonds (distance) P-C4' energy: -131.971 flat angles C4'-P-C4' energy: -145.732 flat angles P-C4'-P energy: -90.524 tors. eta vs tors. theta energy: -197.676 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1943.596970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.596970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.628906 (E_RNA) where: Base-Base interactions energy: -1282.589 where: short stacking energy: -534.062 Base-Backbone interact. energy: -3.496 local terms energy: -659.543299 where: bonds (distance) C4'-P energy: -114.315 bonds (distance) P-C4' energy: -136.854 flat angles C4'-P-C4' energy: -152.398 flat angles P-C4'-P energy: -94.453 tors. eta vs tors. theta energy: -161.524 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1814.716935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.716935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.707275 (E_RNA) where: Base-Base interactions energy: -1241.351 where: short stacking energy: -506.324 Base-Backbone interact. energy: -2.109 local terms energy: -576.246868 where: bonds (distance) C4'-P energy: -120.531 bonds (distance) P-C4' energy: -130.636 flat angles C4'-P-C4' energy: -127.534 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1671.579904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.579904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.922982 (E_RNA) where: Base-Base interactions energy: -1088.790 where: short stacking energy: -469.744 Base-Backbone interact. energy: -1.196 local terms energy: -588.937278 where: bonds (distance) C4'-P energy: -121.573 bonds (distance) P-C4' energy: -119.175 flat angles C4'-P-C4' energy: -137.069 flat angles P-C4'-P energy: -81.054 tors. eta vs tors. theta energy: -130.066 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1561.960548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.960548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.945362 (E_RNA) where: Base-Base interactions energy: -1026.598 where: short stacking energy: -456.618 Base-Backbone interact. energy: 5.098 local terms energy: -547.444761 where: bonds (distance) C4'-P energy: -100.909 bonds (distance) P-C4' energy: -124.021 flat angles C4'-P-C4' energy: -128.122 flat angles P-C4'-P energy: -76.079 tors. eta vs tors. theta energy: -118.314 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1367.153891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.153891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.519931 (E_RNA) where: Base-Base interactions energy: -858.372 where: short stacking energy: -384.426 Base-Backbone interact. energy: -1.844 local terms energy: -518.303853 where: bonds (distance) C4'-P energy: -120.314 bonds (distance) P-C4' energy: -115.091 flat angles C4'-P-C4' energy: -119.454 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1313.361398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.361398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.110254 (E_RNA) where: Base-Base interactions energy: -848.073 where: short stacking energy: -350.446 Base-Backbone interact. energy: 3.825 local terms energy: -480.861815 where: bonds (distance) C4'-P energy: -111.613 bonds (distance) P-C4' energy: -128.081 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 11.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2441.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.166685 (E_RNA) where: Base-Base interactions energy: -1666.823 where: short stacking energy: -700.296 Base-Backbone interact. energy: -4.183 local terms energy: -772.159905 where: bonds (distance) C4'-P energy: -142.626 bonds (distance) P-C4' energy: -140.450 flat angles C4'-P-C4' energy: -157.159 flat angles P-C4'-P energy: -104.616 tors. eta vs tors. theta energy: -227.308 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2327.513603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.513603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.355468 (E_RNA) where: Base-Base interactions energy: -1573.966 where: short stacking energy: -649.418 Base-Backbone interact. energy: -6.468 local terms energy: -749.921560 where: bonds (distance) C4'-P energy: -144.868 bonds (distance) P-C4' energy: -141.436 flat angles C4'-P-C4' energy: -155.144 flat angles P-C4'-P energy: -102.769 tors. eta vs tors. theta energy: -205.705 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2240.898417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.898417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.812545 (E_RNA) where: Base-Base interactions energy: -1515.527 where: short stacking energy: -655.533 Base-Backbone interact. energy: -3.317 local terms energy: -726.969312 where: bonds (distance) C4'-P energy: -143.831 bonds (distance) P-C4' energy: -133.226 flat angles C4'-P-C4' energy: -147.468 flat angles P-C4'-P energy: -94.451 tors. eta vs tors. theta energy: -207.993 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2082.690843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.690843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.436827 (E_RNA) where: Base-Base interactions energy: -1371.376 where: short stacking energy: -605.346 Base-Backbone interact. energy: -6.511 local terms energy: -708.549377 where: bonds (distance) C4'-P energy: -116.522 bonds (distance) P-C4' energy: -149.566 flat angles C4'-P-C4' energy: -153.873 flat angles P-C4'-P energy: -93.370 tors. eta vs tors. theta energy: -195.218 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1903.837610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.837610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.881551 (E_RNA) where: Base-Base interactions energy: -1272.250 where: short stacking energy: -571.647 Base-Backbone interact. energy: 0.035 local terms energy: -633.666536 where: bonds (distance) C4'-P energy: -114.021 bonds (distance) P-C4' energy: -140.662 flat angles C4'-P-C4' energy: -129.169 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -170.821 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1813.211086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.211086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.640140 (E_RNA) where: Base-Base interactions energy: -1229.512 where: short stacking energy: -473.188 Base-Backbone interact. energy: -3.540 local terms energy: -583.588300 where: bonds (distance) C4'-P energy: -103.994 bonds (distance) P-C4' energy: -133.754 flat angles C4'-P-C4' energy: -134.902 flat angles P-C4'-P energy: -77.959 tors. eta vs tors. theta energy: -132.979 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1610.848258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.848258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.259280 (E_RNA) where: Base-Base interactions energy: -1043.241 where: short stacking energy: -451.371 Base-Backbone interact. energy: -0.428 local terms energy: -571.590464 where: bonds (distance) C4'-P energy: -122.753 bonds (distance) P-C4' energy: -132.074 flat angles C4'-P-C4' energy: -130.430 flat angles P-C4'-P energy: -77.264 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1566.134385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.134385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.151800 (E_RNA) where: Base-Base interactions energy: -1029.009 where: short stacking energy: -430.677 Base-Backbone interact. energy: 5.173 local terms energy: -545.315626 where: bonds (distance) C4'-P energy: -118.030 bonds (distance) P-C4' energy: -119.022 flat angles C4'-P-C4' energy: -122.762 flat angles P-C4'-P energy: -73.848 tors. eta vs tors. theta energy: -111.653 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1421.362534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.362534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.303302 (E_RNA) where: Base-Base interactions energy: -909.324 where: short stacking energy: -376.552 Base-Backbone interact. energy: -5.166 local terms energy: -511.813589 where: bonds (distance) C4'-P energy: -105.198 bonds (distance) P-C4' energy: -118.330 flat angles C4'-P-C4' energy: -116.303 flat angles P-C4'-P energy: -73.738 tors. eta vs tors. theta energy: -98.244 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1201.884607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.884607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.703801 (E_RNA) where: Base-Base interactions energy: -789.143 where: short stacking energy: -315.880 Base-Backbone interact. energy: -2.110 local terms energy: -423.451306 where: bonds (distance) C4'-P energy: -101.224 bonds (distance) P-C4' energy: -105.386 flat angles C4'-P-C4' energy: -103.695 flat angles P-C4'-P energy: -64.250 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 12.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2427.445060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.445060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.651680 (E_RNA) where: Base-Base interactions energy: -1644.093 where: short stacking energy: -702.117 Base-Backbone interact. energy: -4.632 local terms energy: -780.926597 where: bonds (distance) C4'-P energy: -139.233 bonds (distance) P-C4' energy: -143.576 flat angles C4'-P-C4' energy: -160.885 flat angles P-C4'-P energy: -110.060 tors. eta vs tors. theta energy: -227.172 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2319.196434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.196434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.942478 (E_RNA) where: Base-Base interactions energy: -1596.883 where: short stacking energy: -651.863 Base-Backbone interact. energy: -4.514 local terms energy: -722.545501 where: bonds (distance) C4'-P energy: -126.924 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -170.524 flat angles P-C4'-P energy: -107.681 tors. eta vs tors. theta energy: -194.059 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2251.821973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.821973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.255457 (E_RNA) where: Base-Base interactions energy: -1547.685 where: short stacking energy: -664.971 Base-Backbone interact. energy: -1.889 local terms energy: -709.681390 where: bonds (distance) C4'-P energy: -126.375 bonds (distance) P-C4' energy: -122.844 flat angles C4'-P-C4' energy: -152.268 flat angles P-C4'-P energy: -100.994 tors. eta vs tors. theta energy: -207.200 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2109.544120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.544120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.362172 (E_RNA) where: Base-Base interactions energy: -1391.257 where: short stacking energy: -606.156 Base-Backbone interact. energy: -1.333 local terms energy: -722.771933 where: bonds (distance) C4'-P energy: -126.264 bonds (distance) P-C4' energy: -144.197 flat angles C4'-P-C4' energy: -156.587 flat angles P-C4'-P energy: -101.877 tors. eta vs tors. theta energy: -193.846 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1941.112822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.234580 (E_RNA) where: Base-Base interactions energy: -1300.337 where: short stacking energy: -552.235 Base-Backbone interact. energy: 1.867 local terms energy: -644.764642 where: bonds (distance) C4'-P energy: -118.693 bonds (distance) P-C4' energy: -135.526 flat angles C4'-P-C4' energy: -140.882 flat angles P-C4'-P energy: -77.995 tors. eta vs tors. theta energy: -171.668 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1799.134466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.134466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.784826 (E_RNA) where: Base-Base interactions energy: -1232.443 where: short stacking energy: -507.231 Base-Backbone interact. energy: 0.784 local terms energy: -582.125896 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -109.268 flat angles C4'-P-C4' energy: -115.429 flat angles P-C4'-P energy: -92.281 tors. eta vs tors. theta energy: -143.415 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1588.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.547181 (E_RNA) where: Base-Base interactions energy: -1041.030 where: short stacking energy: -450.410 Base-Backbone interact. energy: -3.302 local terms energy: -546.214599 where: bonds (distance) C4'-P energy: -118.233 bonds (distance) P-C4' energy: -125.066 flat angles C4'-P-C4' energy: -111.912 flat angles P-C4'-P energy: -74.490 tors. eta vs tors. theta energy: -116.513 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1590.813465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.813465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.684101 (E_RNA) where: Base-Base interactions energy: -1046.357 where: short stacking energy: -458.893 Base-Backbone interact. energy: -3.538 local terms energy: -548.788792 where: bonds (distance) C4'-P energy: -107.389 bonds (distance) P-C4' energy: -119.690 flat angles C4'-P-C4' energy: -126.137 flat angles P-C4'-P energy: -66.785 tors. eta vs tors. theta energy: -128.788 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1364.425636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.425636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.947620 (E_RNA) where: Base-Base interactions energy: -894.656 where: short stacking energy: -402.323 Base-Backbone interact. energy: 1.543 local terms energy: -479.834413 where: bonds (distance) C4'-P energy: -115.105 bonds (distance) P-C4' energy: -116.712 flat angles C4'-P-C4' energy: -96.654 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -95.262 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1197.197185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.197185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.218359 (E_RNA) where: Base-Base interactions energy: -769.770 where: short stacking energy: -331.862 Base-Backbone interact. energy: -1.865 local terms energy: -435.583091 where: bonds (distance) C4'-P energy: -109.428 bonds (distance) P-C4' energy: -110.149 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -65.026 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2410.839700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.839700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.841074 (E_RNA) where: Base-Base interactions energy: -1631.141 where: short stacking energy: -667.047 Base-Backbone interact. energy: -0.939 local terms energy: -779.761057 where: bonds (distance) C4'-P energy: -144.686 bonds (distance) P-C4' energy: -140.284 flat angles C4'-P-C4' energy: -172.295 flat angles P-C4'-P energy: -100.373 tors. eta vs tors. theta energy: -222.123 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2352.258439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.258439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.920181 (E_RNA) where: Base-Base interactions energy: -1609.072 where: short stacking energy: -653.061 Base-Backbone interact. energy: -4.912 local terms energy: -741.936637 where: bonds (distance) C4'-P energy: -135.984 bonds (distance) P-C4' energy: -142.701 flat angles C4'-P-C4' energy: -153.935 flat angles P-C4'-P energy: -107.073 tors. eta vs tors. theta energy: -202.243 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2263.357762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.357762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.404869 (E_RNA) where: Base-Base interactions energy: -1533.957 where: short stacking energy: -669.753 Base-Backbone interact. energy: 3.943 local terms energy: -742.390777 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -138.758 flat angles C4'-P-C4' energy: -165.042 flat angles P-C4'-P energy: -100.438 tors. eta vs tors. theta energy: -212.051 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2083.445707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.445707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.041516 (E_RNA) where: Base-Base interactions energy: -1399.454 where: short stacking energy: -611.784 Base-Backbone interact. energy: -1.619 local terms energy: -688.968075 where: bonds (distance) C4'-P energy: -129.318 bonds (distance) P-C4' energy: -129.483 flat angles C4'-P-C4' energy: -145.235 flat angles P-C4'-P energy: -95.272 tors. eta vs tors. theta energy: -189.659 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1913.533312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.533312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.301678 (E_RNA) where: Base-Base interactions energy: -1281.622 where: short stacking energy: -559.490 Base-Backbone interact. energy: 1.443 local terms energy: -636.122907 where: bonds (distance) C4'-P energy: -115.522 bonds (distance) P-C4' energy: -120.982 flat angles C4'-P-C4' energy: -154.886 flat angles P-C4'-P energy: -80.086 tors. eta vs tors. theta energy: -164.646 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1795.353814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.353814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.070322 (E_RNA) where: Base-Base interactions energy: -1242.432 where: short stacking energy: -513.291 Base-Backbone interact. energy: -3.100 local terms energy: -561.538569 where: bonds (distance) C4'-P energy: -106.716 bonds (distance) P-C4' energy: -113.076 flat angles C4'-P-C4' energy: -126.086 flat angles P-C4'-P energy: -80.758 tors. eta vs tors. theta energy: -134.903 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1657.552580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.552580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.664961 (E_RNA) where: Base-Base interactions energy: -1110.920 where: short stacking energy: -483.495 Base-Backbone interact. energy: 5.693 local terms energy: -554.437972 where: bonds (distance) C4'-P energy: -112.273 bonds (distance) P-C4' energy: -130.268 flat angles C4'-P-C4' energy: -128.510 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -129.136 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1596.368149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.368149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.696115 (E_RNA) where: Base-Base interactions energy: -1060.043 where: short stacking energy: -455.203 Base-Backbone interact. energy: -0.410 local terms energy: -541.242541 where: bonds (distance) C4'-P energy: -103.086 bonds (distance) P-C4' energy: -115.967 flat angles C4'-P-C4' energy: -130.715 flat angles P-C4'-P energy: -67.214 tors. eta vs tors. theta energy: -124.262 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1423.021890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.021890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.425855 (E_RNA) where: Base-Base interactions energy: -897.971 where: short stacking energy: -406.823 Base-Backbone interact. energy: -4.169 local terms energy: -527.285684 where: bonds (distance) C4'-P energy: -123.825 bonds (distance) P-C4' energy: -121.761 flat angles C4'-P-C4' energy: -112.056 flat angles P-C4'-P energy: -76.567 tors. eta vs tors. theta energy: -93.076 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1225.467570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.467570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.276252 (E_RNA) where: Base-Base interactions energy: -785.152 where: short stacking energy: -307.978 Base-Backbone interact. energy: -3.721 local terms energy: -444.403163 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -114.922 flat angles C4'-P-C4' energy: -93.665 flat angles P-C4'-P energy: -71.726 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2418.113884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.113884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.383133 (E_RNA) where: Base-Base interactions energy: -1653.520 where: short stacking energy: -692.045 Base-Backbone interact. energy: -0.345 local terms energy: -766.518484 where: bonds (distance) C4'-P energy: -146.734 bonds (distance) P-C4' energy: -143.984 flat angles C4'-P-C4' energy: -160.458 flat angles P-C4'-P energy: -94.143 tors. eta vs tors. theta energy: -221.200 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2352.582806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.582806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.502437 (E_RNA) where: Base-Base interactions energy: -1609.676 where: short stacking energy: -653.020 Base-Backbone interact. energy: -4.677 local terms energy: -743.149635 where: bonds (distance) C4'-P energy: -137.771 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -169.151 flat angles P-C4'-P energy: -98.020 tors. eta vs tors. theta energy: -202.010 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2258.260390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.799966 (E_RNA) where: Base-Base interactions energy: -1571.295 where: short stacking energy: -677.572 Base-Backbone interact. energy: -1.615 local terms energy: -692.890122 where: bonds (distance) C4'-P energy: -133.415 bonds (distance) P-C4' energy: -123.454 flat angles C4'-P-C4' energy: -149.394 flat angles P-C4'-P energy: -86.938 tors. eta vs tors. theta energy: -199.688 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2065.995358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.995358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.394176 (E_RNA) where: Base-Base interactions energy: -1383.093 where: short stacking energy: -614.425 Base-Backbone interact. energy: 1.694 local terms energy: -688.994847 where: bonds (distance) C4'-P energy: -128.857 bonds (distance) P-C4' energy: -124.089 flat angles C4'-P-C4' energy: -154.564 flat angles P-C4'-P energy: -87.101 tors. eta vs tors. theta energy: -194.385 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1962.424650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.424650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.872905 (E_RNA) where: Base-Base interactions energy: -1345.048 where: short stacking energy: -580.054 Base-Backbone interact. energy: -2.581 local terms energy: -618.244307 where: bonds (distance) C4'-P energy: -112.111 bonds (distance) P-C4' energy: -117.984 flat angles C4'-P-C4' energy: -144.089 flat angles P-C4'-P energy: -81.377 tors. eta vs tors. theta energy: -162.683 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1810.296066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.296066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.524878 (E_RNA) where: Base-Base interactions energy: -1222.282 where: short stacking energy: -504.943 Base-Backbone interact. energy: -1.386 local terms energy: -589.857504 where: bonds (distance) C4'-P energy: -116.649 bonds (distance) P-C4' energy: -124.046 flat angles C4'-P-C4' energy: -130.361 flat angles P-C4'-P energy: -83.704 tors. eta vs tors. theta energy: -135.098 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1713.065649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.065649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.950739 (E_RNA) where: Base-Base interactions energy: -1136.050 where: short stacking energy: -462.844 Base-Backbone interact. energy: -1.117 local terms energy: -579.783415 where: bonds (distance) C4'-P energy: -122.930 bonds (distance) P-C4' energy: -109.881 flat angles C4'-P-C4' energy: -133.092 flat angles P-C4'-P energy: -93.796 tors. eta vs tors. theta energy: -120.084 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1632.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.718797 (E_RNA) where: Base-Base interactions energy: -1095.918 where: short stacking energy: -475.744 Base-Backbone interact. energy: -3.735 local terms energy: -534.066025 where: bonds (distance) C4'-P energy: -124.905 bonds (distance) P-C4' energy: -101.550 flat angles C4'-P-C4' energy: -111.701 flat angles P-C4'-P energy: -75.165 tors. eta vs tors. theta energy: -120.745 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1468.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.973314 (E_RNA) where: Base-Base interactions energy: -963.676 where: short stacking energy: -421.057 Base-Backbone interact. energy: 0.354 local terms energy: -505.651154 where: bonds (distance) C4'-P energy: -110.305 bonds (distance) P-C4' energy: -118.835 flat angles C4'-P-C4' energy: -105.465 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -116.819 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1275.976658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.976658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.285804 (E_RNA) where: Base-Base interactions energy: -865.748 where: short stacking energy: -381.879 Base-Backbone interact. energy: 6.486 local terms energy: -422.024558 where: bonds (distance) C4'-P energy: -100.361 bonds (distance) P-C4' energy: -87.595 flat angles C4'-P-C4' energy: -104.460 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2402.584862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.584862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.137415 (E_RNA) where: Base-Base interactions energy: -1656.829 where: short stacking energy: -673.747 Base-Backbone interact. energy: -4.936 local terms energy: -745.372447 where: bonds (distance) C4'-P energy: -134.186 bonds (distance) P-C4' energy: -144.049 flat angles C4'-P-C4' energy: -156.200 flat angles P-C4'-P energy: -99.071 tors. eta vs tors. theta energy: -211.866 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2376.408394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.408394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.588441 (E_RNA) where: Base-Base interactions energy: -1630.389 where: short stacking energy: -698.659 Base-Backbone interact. energy: -3.098 local terms energy: -747.102100 where: bonds (distance) C4'-P energy: -122.584 bonds (distance) P-C4' energy: -148.991 flat angles C4'-P-C4' energy: -148.730 flat angles P-C4'-P energy: -105.021 tors. eta vs tors. theta energy: -221.776 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2252.114208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.114208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.374382 (E_RNA) where: Base-Base interactions energy: -1549.824 where: short stacking energy: -661.166 Base-Backbone interact. energy: 0.300 local terms energy: -708.850251 where: bonds (distance) C4'-P energy: -131.013 bonds (distance) P-C4' energy: -129.765 flat angles C4'-P-C4' energy: -146.841 flat angles P-C4'-P energy: -95.832 tors. eta vs tors. theta energy: -205.398 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2049.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.645515 (E_RNA) where: Base-Base interactions energy: -1370.158 where: short stacking energy: -631.625 Base-Backbone interact. energy: -0.423 local terms energy: -683.064103 where: bonds (distance) C4'-P energy: -119.580 bonds (distance) P-C4' energy: -115.733 flat angles C4'-P-C4' energy: -155.063 flat angles P-C4'-P energy: -99.900 tors. eta vs tors. theta energy: -192.788 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1933.736423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.736423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.864958 (E_RNA) where: Base-Base interactions energy: -1286.715 where: short stacking energy: -550.795 Base-Backbone interact. energy: -0.898 local terms energy: -649.252056 where: bonds (distance) C4'-P energy: -120.211 bonds (distance) P-C4' energy: -132.567 flat angles C4'-P-C4' energy: -141.488 flat angles P-C4'-P energy: -96.103 tors. eta vs tors. theta energy: -158.883 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1826.315950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.315950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.450502 (E_RNA) where: Base-Base interactions energy: -1213.009 where: short stacking energy: -512.095 Base-Backbone interact. energy: -2.607 local terms energy: -615.834823 where: bonds (distance) C4'-P energy: -119.582 bonds (distance) P-C4' energy: -121.922 flat angles C4'-P-C4' energy: -138.689 flat angles P-C4'-P energy: -92.029 tors. eta vs tors. theta energy: -143.612 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1646.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.033700 (E_RNA) where: Base-Base interactions energy: -1079.489 where: short stacking energy: -472.502 Base-Backbone interact. energy: 3.867 local terms energy: -577.411146 where: bonds (distance) C4'-P energy: -137.633 bonds (distance) P-C4' energy: -113.093 flat angles C4'-P-C4' energy: -124.780 flat angles P-C4'-P energy: -83.013 tors. eta vs tors. theta energy: -118.892 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1628.377639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.377639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.988789 (E_RNA) where: Base-Base interactions energy: -1079.639 where: short stacking energy: -468.324 Base-Backbone interact. energy: 1.694 local terms energy: -556.043863 where: bonds (distance) C4'-P energy: -112.969 bonds (distance) P-C4' energy: -118.943 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -69.756 tors. eta vs tors. theta energy: -128.562 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1480.301216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.301216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.132286 (E_RNA) where: Base-Base interactions energy: -978.543 where: short stacking energy: -433.257 Base-Backbone interact. energy: -0.285 local terms energy: -504.303827 where: bonds (distance) C4'-P energy: -96.894 bonds (distance) P-C4' energy: -114.215 flat angles C4'-P-C4' energy: -123.511 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: -105.334 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1157.078729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.645857 (E_RNA) where: Base-Base interactions energy: -752.140 where: short stacking energy: -297.428 Base-Backbone interact. energy: 0.638 local terms energy: -422.144408 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -97.974 flat angles C4'-P-C4' energy: -107.864 flat angles P-C4'-P energy: -81.959 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 16.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2404.031880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.031880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.556130 (E_RNA) where: Base-Base interactions energy: -1629.226 where: short stacking energy: -675.706 Base-Backbone interact. energy: -5.501 local terms energy: -772.829318 where: bonds (distance) C4'-P energy: -145.283 bonds (distance) P-C4' energy: -144.919 flat angles C4'-P-C4' energy: -156.732 flat angles P-C4'-P energy: -111.206 tors. eta vs tors. theta energy: -214.689 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2362.977776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.977776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.580501 (E_RNA) where: Base-Base interactions energy: -1637.659 where: short stacking energy: -681.926 Base-Backbone interact. energy: -3.775 local terms energy: -723.147017 where: bonds (distance) C4'-P energy: -118.747 bonds (distance) P-C4' energy: -129.769 flat angles C4'-P-C4' energy: -153.813 flat angles P-C4'-P energy: -109.942 tors. eta vs tors. theta energy: -210.877 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2259.789608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.789608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.578876 (E_RNA) where: Base-Base interactions energy: -1583.446 where: short stacking energy: -686.804 Base-Backbone interact. energy: 7.395 local terms energy: -691.528391 where: bonds (distance) C4'-P energy: -98.468 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -145.907 flat angles P-C4'-P energy: -109.519 tors. eta vs tors. theta energy: -208.098 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2062.023419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.023419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.838517 (E_RNA) where: Base-Base interactions energy: -1380.198 where: short stacking energy: -611.692 Base-Backbone interact. energy: -1.175 local terms energy: -684.465675 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -123.014 flat angles C4'-P-C4' energy: -155.117 flat angles P-C4'-P energy: -88.902 tors. eta vs tors. theta energy: -196.476 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1921.881763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.881763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.887834 (E_RNA) where: Base-Base interactions energy: -1317.343 where: short stacking energy: -549.342 Base-Backbone interact. energy: -2.191 local terms energy: -606.353766 where: bonds (distance) C4'-P energy: -103.428 bonds (distance) P-C4' energy: -117.376 flat angles C4'-P-C4' energy: -131.824 flat angles P-C4'-P energy: -84.689 tors. eta vs tors. theta energy: -169.038 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1725.552761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.552761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.720236 (E_RNA) where: Base-Base interactions energy: -1118.352 where: short stacking energy: -490.175 Base-Backbone interact. energy: -3.365 local terms energy: -607.003252 where: bonds (distance) C4'-P energy: -117.554 bonds (distance) P-C4' energy: -132.292 flat angles C4'-P-C4' energy: -124.530 flat angles P-C4'-P energy: -91.470 tors. eta vs tors. theta energy: -141.158 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1761.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.109577 (E_RNA) where: Base-Base interactions energy: -1177.276 where: short stacking energy: -481.759 Base-Backbone interact. energy: -2.110 local terms energy: -588.723799 where: bonds (distance) C4'-P energy: -111.817 bonds (distance) P-C4' energy: -118.809 flat angles C4'-P-C4' energy: -125.687 flat angles P-C4'-P energy: -96.052 tors. eta vs tors. theta energy: -136.358 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1669.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.935687 (E_RNA) where: Base-Base interactions energy: -1119.381 where: short stacking energy: -460.486 Base-Backbone interact. energy: 2.599 local terms energy: -555.153413 where: bonds (distance) C4'-P energy: -113.497 bonds (distance) P-C4' energy: -117.434 flat angles C4'-P-C4' energy: -111.527 flat angles P-C4'-P energy: -76.712 tors. eta vs tors. theta energy: -135.984 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1413.308010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.308010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.464638 (E_RNA) where: Base-Base interactions energy: -909.937 where: short stacking energy: -369.331 Base-Backbone interact. energy: -0.133 local terms energy: -506.394999 where: bonds (distance) C4'-P energy: -108.414 bonds (distance) P-C4' energy: -117.731 flat angles C4'-P-C4' energy: -132.266 flat angles P-C4'-P energy: -76.937 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1171.479486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.479486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.564092 (E_RNA) where: Base-Base interactions energy: -770.710 where: short stacking energy: -300.062 Base-Backbone interact. energy: 0.112 local terms energy: -411.966400 where: bonds (distance) C4'-P energy: -110.629 bonds (distance) P-C4' energy: -113.438 flat angles C4'-P-C4' energy: -111.479 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 11.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2406.251844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.251844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.197261 (E_RNA) where: Base-Base interactions energy: -1639.705 where: short stacking energy: -673.467 Base-Backbone interact. energy: -3.713 local terms energy: -764.778449 where: bonds (distance) C4'-P energy: -135.511 bonds (distance) P-C4' energy: -139.477 flat angles C4'-P-C4' energy: -159.652 flat angles P-C4'-P energy: -111.028 tors. eta vs tors. theta energy: -219.112 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2337.166489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.166489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.967060 (E_RNA) where: Base-Base interactions energy: -1609.595 where: short stacking energy: -668.914 Base-Backbone interact. energy: -7.210 local terms energy: -722.162684 where: bonds (distance) C4'-P energy: -112.074 bonds (distance) P-C4' energy: -129.579 flat angles C4'-P-C4' energy: -163.494 flat angles P-C4'-P energy: -96.038 tors. eta vs tors. theta energy: -220.978 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2266.811512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.811512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.717543 (E_RNA) where: Base-Base interactions energy: -1554.558 where: short stacking energy: -657.173 Base-Backbone interact. energy: 0.447 local terms energy: -721.607367 where: bonds (distance) C4'-P energy: -141.719 bonds (distance) P-C4' energy: -129.435 flat angles C4'-P-C4' energy: -152.012 flat angles P-C4'-P energy: -98.739 tors. eta vs tors. theta energy: -199.702 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2068.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.670041 (E_RNA) where: Base-Base interactions energy: -1390.684 where: short stacking energy: -629.690 Base-Backbone interact. energy: -3.338 local terms energy: -677.648052 where: bonds (distance) C4'-P energy: -134.267 bonds (distance) P-C4' energy: -111.378 flat angles C4'-P-C4' energy: -142.044 flat angles P-C4'-P energy: -101.427 tors. eta vs tors. theta energy: -188.531 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1903.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.340064 (E_RNA) where: Base-Base interactions energy: -1298.578 where: short stacking energy: -539.648 Base-Backbone interact. energy: -0.018 local terms energy: -606.743701 where: bonds (distance) C4'-P energy: -112.196 bonds (distance) P-C4' energy: -119.785 flat angles C4'-P-C4' energy: -128.875 flat angles P-C4'-P energy: -87.117 tors. eta vs tors. theta energy: -158.771 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1707.491537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.491537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.117152 (E_RNA) where: Base-Base interactions energy: -1128.454 where: short stacking energy: -469.162 Base-Backbone interact. energy: -3.737 local terms energy: -578.925462 where: bonds (distance) C4'-P energy: -111.193 bonds (distance) P-C4' energy: -105.040 flat angles C4'-P-C4' energy: -141.136 flat angles P-C4'-P energy: -86.278 tors. eta vs tors. theta energy: -135.280 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1688.776538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.776538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.968607 (E_RNA) where: Base-Base interactions energy: -1087.841 where: short stacking energy: -478.329 Base-Backbone interact. energy: -1.797 local terms energy: -601.330877 where: bonds (distance) C4'-P energy: -127.298 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -142.552 flat angles P-C4'-P energy: -96.206 tors. eta vs tors. theta energy: -127.021 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1681.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.292883 (E_RNA) where: Base-Base interactions energy: -1158.143 where: short stacking energy: -475.971 Base-Backbone interact. energy: 2.266 local terms energy: -536.416143 where: bonds (distance) C4'-P energy: -90.105 bonds (distance) P-C4' energy: -119.303 flat angles C4'-P-C4' energy: -116.132 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -139.722 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1353.913577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.913577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.204931 (E_RNA) where: Base-Base interactions energy: -872.055 where: short stacking energy: -366.317 Base-Backbone interact. energy: -0.139 local terms energy: -486.011326 where: bonds (distance) C4'-P energy: -94.516 bonds (distance) P-C4' energy: -124.688 flat angles C4'-P-C4' energy: -120.694 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -86.300 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1156.824173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.824173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.764095 (E_RNA) where: Base-Base interactions energy: -761.883 where: short stacking energy: -304.298 Base-Backbone interact. energy: -2.221 local terms energy: -401.660918 where: bonds (distance) C4'-P energy: -109.564 bonds (distance) P-C4' energy: -93.868 flat angles C4'-P-C4' energy: -91.275 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2428.519195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.519195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.244950 (E_RNA) where: Base-Base interactions energy: -1685.851 where: short stacking energy: -695.925 Base-Backbone interact. energy: -7.088 local terms energy: -738.305113 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -146.942 flat angles C4'-P-C4' energy: -149.923 flat angles P-C4'-P energy: -105.993 tors. eta vs tors. theta energy: -206.714 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2361.645122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.645122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.629852 (E_RNA) where: Base-Base interactions energy: -1597.696 where: short stacking energy: -669.683 Base-Backbone interact. energy: -5.714 local terms energy: -759.219936 where: bonds (distance) C4'-P energy: -141.130 bonds (distance) P-C4' energy: -141.983 flat angles C4'-P-C4' energy: -158.365 flat angles P-C4'-P energy: -106.570 tors. eta vs tors. theta energy: -211.173 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2252.984784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.984784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.452942 (E_RNA) where: Base-Base interactions energy: -1555.159 where: short stacking energy: -666.195 Base-Backbone interact. energy: -5.044 local terms energy: -702.249620 where: bonds (distance) C4'-P energy: -127.264 bonds (distance) P-C4' energy: -129.279 flat angles C4'-P-C4' energy: -142.254 flat angles P-C4'-P energy: -94.499 tors. eta vs tors. theta energy: -208.954 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2099.032528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.032528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.096964 (E_RNA) where: Base-Base interactions energy: -1413.297 where: short stacking energy: -653.313 Base-Backbone interact. energy: 0.280 local terms energy: -691.079845 where: bonds (distance) C4'-P energy: -131.643 bonds (distance) P-C4' energy: -127.912 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -85.267 tors. eta vs tors. theta energy: -207.359 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1964.931963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.931963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.729236 (E_RNA) where: Base-Base interactions energy: -1299.681 where: short stacking energy: -589.775 Base-Backbone interact. energy: 0.878 local terms energy: -668.926620 where: bonds (distance) C4'-P energy: -124.053 bonds (distance) P-C4' energy: -125.481 flat angles C4'-P-C4' energy: -145.304 flat angles P-C4'-P energy: -93.817 tors. eta vs tors. theta energy: -180.271 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1736.180611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.180611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.653539 (E_RNA) where: Base-Base interactions energy: -1106.149 where: short stacking energy: -483.093 Base-Backbone interact. energy: -1.019 local terms energy: -631.485717 where: bonds (distance) C4'-P energy: -136.470 bonds (distance) P-C4' energy: -129.606 flat angles C4'-P-C4' energy: -126.081 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -148.243 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1688.082809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.082809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.643479 (E_RNA) where: Base-Base interactions energy: -1123.343 where: short stacking energy: -462.757 Base-Backbone interact. energy: -0.012 local terms energy: -566.288821 where: bonds (distance) C4'-P energy: -95.331 bonds (distance) P-C4' energy: -124.210 flat angles C4'-P-C4' energy: -127.681 flat angles P-C4'-P energy: -82.586 tors. eta vs tors. theta energy: -136.481 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1578.622730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.622730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.893617 (E_RNA) where: Base-Base interactions energy: -1058.456 where: short stacking energy: -423.607 Base-Backbone interact. energy: 1.210 local terms energy: -529.646877 where: bonds (distance) C4'-P energy: -86.581 bonds (distance) P-C4' energy: -136.396 flat angles C4'-P-C4' energy: -119.923 flat angles P-C4'-P energy: -86.390 tors. eta vs tors. theta energy: -100.358 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1309.886224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.886224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.430558 (E_RNA) where: Base-Base interactions energy: -825.151 where: short stacking energy: -365.884 Base-Backbone interact. energy: 3.534 local terms energy: -495.813027 where: bonds (distance) C4'-P energy: -121.798 bonds (distance) P-C4' energy: -111.101 flat angles C4'-P-C4' energy: -107.705 flat angles P-C4'-P energy: -66.243 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1241.210944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.210944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.938727 (E_RNA) where: Base-Base interactions energy: -806.690 where: short stacking energy: -354.094 Base-Backbone interact. energy: -0.739 local terms energy: -450.508851 where: bonds (distance) C4'-P energy: -103.208 bonds (distance) P-C4' energy: -114.825 flat angles C4'-P-C4' energy: -94.028 flat angles P-C4'-P energy: -68.642 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 16.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2397.968855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.968855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.185714 (E_RNA) where: Base-Base interactions energy: -1641.419 where: short stacking energy: -691.962 Base-Backbone interact. energy: -3.281 local terms energy: -755.485660 where: bonds (distance) C4'-P energy: -127.978 bonds (distance) P-C4' energy: -144.137 flat angles C4'-P-C4' energy: -156.622 flat angles P-C4'-P energy: -113.962 tors. eta vs tors. theta energy: -212.785 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2399.046322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.046322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.995024 (E_RNA) where: Base-Base interactions energy: -1632.737 where: short stacking energy: -688.147 Base-Backbone interact. energy: -1.277 local terms energy: -765.980909 where: bonds (distance) C4'-P energy: -135.548 bonds (distance) P-C4' energy: -144.236 flat angles C4'-P-C4' energy: -161.341 flat angles P-C4'-P energy: -104.939 tors. eta vs tors. theta energy: -219.917 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2291.989101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.989101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.088741 (E_RNA) where: Base-Base interactions energy: -1579.398 where: short stacking energy: -664.050 Base-Backbone interact. energy: -5.384 local terms energy: -716.306855 where: bonds (distance) C4'-P energy: -121.713 bonds (distance) P-C4' energy: -136.026 flat angles C4'-P-C4' energy: -147.146 flat angles P-C4'-P energy: -102.029 tors. eta vs tors. theta energy: -209.392 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2089.872075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.872075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.865113 (E_RNA) where: Base-Base interactions energy: -1393.432 where: short stacking energy: -627.115 Base-Backbone interact. energy: -4.761 local terms energy: -695.671996 where: bonds (distance) C4'-P energy: -137.105 bonds (distance) P-C4' energy: -139.522 flat angles C4'-P-C4' energy: -147.192 flat angles P-C4'-P energy: -81.833 tors. eta vs tors. theta energy: -190.020 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1943.789481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.789481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.145330 (E_RNA) where: Base-Base interactions energy: -1300.359 where: short stacking energy: -572.699 Base-Backbone interact. energy: -0.837 local terms energy: -644.949517 where: bonds (distance) C4'-P energy: -115.399 bonds (distance) P-C4' energy: -131.245 flat angles C4'-P-C4' energy: -137.690 flat angles P-C4'-P energy: -83.273 tors. eta vs tors. theta energy: -177.343 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1773.034335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.034335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.972302 (E_RNA) where: Base-Base interactions energy: -1161.368 where: short stacking energy: -534.276 Base-Backbone interact. energy: -2.895 local terms energy: -610.709630 where: bonds (distance) C4'-P energy: -104.611 bonds (distance) P-C4' energy: -139.595 flat angles C4'-P-C4' energy: -127.271 flat angles P-C4'-P energy: -90.306 tors. eta vs tors. theta energy: -148.927 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1673.456655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.456655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.490590 (E_RNA) where: Base-Base interactions energy: -1104.079 where: short stacking energy: -460.693 Base-Backbone interact. energy: -3.211 local terms energy: -570.200739 where: bonds (distance) C4'-P energy: -112.278 bonds (distance) P-C4' energy: -123.752 flat angles C4'-P-C4' energy: -139.356 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -135.368 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1603.207261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.207261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.980158 (E_RNA) where: Base-Base interactions energy: -1079.935 where: short stacking energy: -446.363 Base-Backbone interact. energy: -2.713 local terms energy: -527.332010 where: bonds (distance) C4'-P energy: -120.779 bonds (distance) P-C4' energy: -112.112 flat angles C4'-P-C4' energy: -108.328 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1388.976988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.976988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.650218 (E_RNA) where: Base-Base interactions energy: -920.861 where: short stacking energy: -369.781 Base-Backbone interact. energy: -2.631 local terms energy: -476.158310 where: bonds (distance) C4'-P energy: -117.827 bonds (distance) P-C4' energy: -119.191 flat angles C4'-P-C4' energy: -112.488 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1191.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.417433 (E_RNA) where: Base-Base interactions energy: -776.409 where: short stacking energy: -321.341 Base-Backbone interact. energy: 5.158 local terms energy: -430.166634 where: bonds (distance) C4'-P energy: -97.505 bonds (distance) P-C4' energy: -126.845 flat angles C4'-P-C4' energy: -105.661 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2409.795512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.795512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.403896 (E_RNA) where: Base-Base interactions energy: -1658.774 where: short stacking energy: -657.933 Base-Backbone interact. energy: -5.120 local terms energy: -749.510258 where: bonds (distance) C4'-P energy: -131.170 bonds (distance) P-C4' energy: -144.693 flat angles C4'-P-C4' energy: -154.456 flat angles P-C4'-P energy: -109.948 tors. eta vs tors. theta energy: -209.243 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2380.338259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.338259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.749483 (E_RNA) where: Base-Base interactions energy: -1630.004 where: short stacking energy: -687.630 Base-Backbone interact. energy: -4.308 local terms energy: -747.437151 where: bonds (distance) C4'-P energy: -130.455 bonds (distance) P-C4' energy: -143.687 flat angles C4'-P-C4' energy: -153.878 flat angles P-C4'-P energy: -97.986 tors. eta vs tors. theta energy: -221.431 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2264.223326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.223326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.000043 (E_RNA) where: Base-Base interactions energy: -1522.620 where: short stacking energy: -655.787 Base-Backbone interact. energy: 1.650 local terms energy: -753.030488 where: bonds (distance) C4'-P energy: -130.588 bonds (distance) P-C4' energy: -140.718 flat angles C4'-P-C4' energy: -166.716 flat angles P-C4'-P energy: -104.084 tors. eta vs tors. theta energy: -210.925 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2061.510901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.510901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.325500 (E_RNA) where: Base-Base interactions energy: -1373.662 where: short stacking energy: -608.381 Base-Backbone interact. energy: -2.437 local terms energy: -689.227265 where: bonds (distance) C4'-P energy: -136.335 bonds (distance) P-C4' energy: -135.582 flat angles C4'-P-C4' energy: -141.227 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -178.581 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1936.149528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.149528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.605328 (E_RNA) where: Base-Base interactions energy: -1283.406 where: short stacking energy: -576.875 Base-Backbone interact. energy: -0.985 local terms energy: -653.214446 where: bonds (distance) C4'-P energy: -123.299 bonds (distance) P-C4' energy: -117.737 flat angles C4'-P-C4' energy: -139.852 flat angles P-C4'-P energy: -92.633 tors. eta vs tors. theta energy: -179.694 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1788.581733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.581733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.117532 (E_RNA) where: Base-Base interactions energy: -1183.165 where: short stacking energy: -510.357 Base-Backbone interact. energy: -3.251 local terms energy: -603.701770 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -125.278 flat angles C4'-P-C4' energy: -131.600 flat angles P-C4'-P energy: -74.056 tors. eta vs tors. theta energy: -156.642 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1669.055962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.055962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.494452 (E_RNA) where: Base-Base interactions energy: -1110.113 where: short stacking energy: -478.999 Base-Backbone interact. energy: 3.103 local terms energy: -565.484008 where: bonds (distance) C4'-P energy: -120.499 bonds (distance) P-C4' energy: -111.927 flat angles C4'-P-C4' energy: -125.422 flat angles P-C4'-P energy: -81.788 tors. eta vs tors. theta energy: -125.848 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1533.067772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.067772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.055346 (E_RNA) where: Base-Base interactions energy: -1045.793 where: short stacking energy: -416.006 Base-Backbone interact. energy: -0.437 local terms energy: -492.824580 where: bonds (distance) C4'-P energy: -106.285 bonds (distance) P-C4' energy: -105.169 flat angles C4'-P-C4' energy: -111.082 flat angles P-C4'-P energy: -82.244 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1390.566065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.566065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.370678 (E_RNA) where: Base-Base interactions energy: -930.503 where: short stacking energy: -396.725 Base-Backbone interact. energy: 1.318 local terms energy: -467.185739 where: bonds (distance) C4'-P energy: -88.839 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -85.957 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1231.004220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.004220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.965284 (E_RNA) where: Base-Base interactions energy: -799.348 where: short stacking energy: -319.005 Base-Backbone interact. energy: -0.740 local terms energy: -439.878020 where: bonds (distance) C4'-P energy: -104.941 bonds (distance) P-C4' energy: -91.348 flat angles C4'-P-C4' energy: -104.371 flat angles P-C4'-P energy: -79.236 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2398.959792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.959792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.994218 (E_RNA) where: Base-Base interactions energy: -1640.242 where: short stacking energy: -687.704 Base-Backbone interact. energy: -2.615 local terms energy: -759.136895 where: bonds (distance) C4'-P energy: -133.547 bonds (distance) P-C4' energy: -139.910 flat angles C4'-P-C4' energy: -164.460 flat angles P-C4'-P energy: -108.027 tors. eta vs tors. theta energy: -213.193 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2375.055255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.055255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.945309 (E_RNA) where: Base-Base interactions energy: -1622.700 where: short stacking energy: -696.472 Base-Backbone interact. energy: -1.651 local terms energy: -751.594037 where: bonds (distance) C4'-P energy: -134.261 bonds (distance) P-C4' energy: -145.064 flat angles C4'-P-C4' energy: -153.483 flat angles P-C4'-P energy: -93.169 tors. eta vs tors. theta energy: -225.617 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2281.001442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.001442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.218210 (E_RNA) where: Base-Base interactions energy: -1589.323 where: short stacking energy: -683.146 Base-Backbone interact. energy: -4.004 local terms energy: -695.890813 where: bonds (distance) C4'-P energy: -125.258 bonds (distance) P-C4' energy: -120.695 flat angles C4'-P-C4' energy: -148.459 flat angles P-C4'-P energy: -87.081 tors. eta vs tors. theta energy: -214.397 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2042.684723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.684723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.267147 (E_RNA) where: Base-Base interactions energy: -1379.026 where: short stacking energy: -602.220 Base-Backbone interact. energy: -1.607 local terms energy: -666.634096 where: bonds (distance) C4'-P energy: -119.108 bonds (distance) P-C4' energy: -118.165 flat angles C4'-P-C4' energy: -143.926 flat angles P-C4'-P energy: -93.833 tors. eta vs tors. theta energy: -191.602 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1933.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.353650 (E_RNA) where: Base-Base interactions energy: -1262.637 where: short stacking energy: -564.032 Base-Backbone interact. energy: -4.184 local terms energy: -668.532064 where: bonds (distance) C4'-P energy: -135.143 bonds (distance) P-C4' energy: -123.247 flat angles C4'-P-C4' energy: -146.679 flat angles P-C4'-P energy: -92.411 tors. eta vs tors. theta energy: -171.052 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1848.815259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.815259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.586019 (E_RNA) where: Base-Base interactions energy: -1220.604 where: short stacking energy: -531.075 Base-Backbone interact. energy: 5.750 local terms energy: -640.732117 where: bonds (distance) C4'-P energy: -104.010 bonds (distance) P-C4' energy: -134.790 flat angles C4'-P-C4' energy: -149.355 flat angles P-C4'-P energy: -85.718 tors. eta vs tors. theta energy: -166.859 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1694.117984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.896491 (E_RNA) where: Base-Base interactions energy: -1114.728 where: short stacking energy: -460.916 Base-Backbone interact. energy: 0.946 local terms energy: -584.113756 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -138.978 flat angles C4'-P-C4' energy: -137.499 flat angles P-C4'-P energy: -66.739 tors. eta vs tors. theta energy: -117.200 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1592.070339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.070339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.855767 (E_RNA) where: Base-Base interactions energy: -1066.833 where: short stacking energy: -451.739 Base-Backbone interact. energy: -3.202 local terms energy: -524.821207 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -122.452 flat angles C4'-P-C4' energy: -111.543 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -114.625 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1387.803785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.803785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.965207 (E_RNA) where: Base-Base interactions energy: -925.520 where: short stacking energy: -397.559 Base-Backbone interact. energy: -1.950 local terms energy: -472.494845 where: bonds (distance) C4'-P energy: -96.164 bonds (distance) P-C4' energy: -113.691 flat angles C4'-P-C4' energy: -102.567 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -92.071 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1258.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.243704 (E_RNA) where: Base-Base interactions energy: -754.508 where: short stacking energy: -317.978 Base-Backbone interact. energy: -2.342 local terms energy: -514.394356 where: bonds (distance) C4'-P energy: -113.787 bonds (distance) P-C4' energy: -139.710 flat angles C4'-P-C4' energy: -112.568 flat angles P-C4'-P energy: -84.762 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 12.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2386.820888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.820888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.088348 (E_RNA) where: Base-Base interactions energy: -1617.617 where: short stacking energy: -699.645 Base-Backbone interact. energy: -5.704 local terms energy: -765.767167 where: bonds (distance) C4'-P energy: -143.320 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -170.937 flat angles P-C4'-P energy: -115.639 tors. eta vs tors. theta energy: -212.537 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2367.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.145235 (E_RNA) where: Base-Base interactions energy: -1638.357 where: short stacking energy: -690.940 Base-Backbone interact. energy: -0.883 local terms energy: -730.905697 where: bonds (distance) C4'-P energy: -113.967 bonds (distance) P-C4' energy: -134.626 flat angles C4'-P-C4' energy: -155.852 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -225.217 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2294.890024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.890024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.360319 (E_RNA) where: Base-Base interactions energy: -1552.559 where: short stacking energy: -683.284 Base-Backbone interact. energy: 4.006 local terms energy: -752.807989 where: bonds (distance) C4'-P energy: -138.813 bonds (distance) P-C4' energy: -132.979 flat angles C4'-P-C4' energy: -150.439 flat angles P-C4'-P energy: -106.564 tors. eta vs tors. theta energy: -224.013 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2047.633963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.119633 (E_RNA) where: Base-Base interactions energy: -1382.274 where: short stacking energy: -599.452 Base-Backbone interact. energy: 1.541 local terms energy: -672.387286 where: bonds (distance) C4'-P energy: -117.744 bonds (distance) P-C4' energy: -131.205 flat angles C4'-P-C4' energy: -162.100 flat angles P-C4'-P energy: -80.813 tors. eta vs tors. theta energy: -180.525 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1896.420093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.420093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.172713 (E_RNA) where: Base-Base interactions energy: -1265.799 where: short stacking energy: -569.648 Base-Backbone interact. energy: -0.810 local terms energy: -631.563114 where: bonds (distance) C4'-P energy: -115.745 bonds (distance) P-C4' energy: -126.790 flat angles C4'-P-C4' energy: -138.015 flat angles P-C4'-P energy: -89.661 tors. eta vs tors. theta energy: -161.352 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1798.787345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.787345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.795842 (E_RNA) where: Base-Base interactions energy: -1167.029 where: short stacking energy: -527.080 Base-Backbone interact. energy: -1.180 local terms energy: -636.586901 where: bonds (distance) C4'-P energy: -122.751 bonds (distance) P-C4' energy: -133.804 flat angles C4'-P-C4' energy: -146.551 flat angles P-C4'-P energy: -82.763 tors. eta vs tors. theta energy: -150.717 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1665.799260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.799260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.415110 (E_RNA) where: Base-Base interactions energy: -1088.007 where: short stacking energy: -475.990 Base-Backbone interact. energy: 0.376 local terms energy: -589.783682 where: bonds (distance) C4'-P energy: -114.960 bonds (distance) P-C4' energy: -128.353 flat angles C4'-P-C4' energy: -130.355 flat angles P-C4'-P energy: -95.254 tors. eta vs tors. theta energy: -120.862 Dist. restrs. and SS energy: 11.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1590.522932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.522932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.293814 (E_RNA) where: Base-Base interactions energy: -1060.133 where: short stacking energy: -414.323 Base-Backbone interact. energy: 8.072 local terms energy: -540.232520 where: bonds (distance) C4'-P energy: -109.753 bonds (distance) P-C4' energy: -110.008 flat angles C4'-P-C4' energy: -118.534 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -118.345 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1476.860486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.860486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.156366 (E_RNA) where: Base-Base interactions energy: -1002.360 where: short stacking energy: -424.689 Base-Backbone interact. energy: 5.195 local terms energy: -492.991793 where: bonds (distance) C4'-P energy: -112.033 bonds (distance) P-C4' energy: -104.182 flat angles C4'-P-C4' energy: -122.403 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -103.193 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1275.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.351342 (E_RNA) where: Base-Base interactions energy: -823.645 where: short stacking energy: -339.800 Base-Backbone interact. energy: -3.497 local terms energy: -463.209038 where: bonds (distance) C4'-P energy: -110.058 bonds (distance) P-C4' energy: -118.076 flat angles C4'-P-C4' energy: -107.651 flat angles P-C4'-P energy: -64.806 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2401.761717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.761717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.718239 (E_RNA) where: Base-Base interactions energy: -1647.009 where: short stacking energy: -671.770 Base-Backbone interact. energy: -6.409 local terms energy: -751.300430 where: bonds (distance) C4'-P energy: -126.917 bonds (distance) P-C4' energy: -144.774 flat angles C4'-P-C4' energy: -157.204 flat angles P-C4'-P energy: -107.741 tors. eta vs tors. theta energy: -214.665 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2385.725290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.725290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.966904 (E_RNA) where: Base-Base interactions energy: -1620.809 where: short stacking energy: -681.119 Base-Backbone interact. energy: -3.625 local terms energy: -762.533799 where: bonds (distance) C4'-P energy: -139.024 bonds (distance) P-C4' energy: -136.426 flat angles C4'-P-C4' energy: -155.822 flat angles P-C4'-P energy: -97.843 tors. eta vs tors. theta energy: -233.418 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2254.307341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.307341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.050102 (E_RNA) where: Base-Base interactions energy: -1522.881 where: short stacking energy: -665.004 Base-Backbone interact. energy: -0.941 local terms energy: -737.227788 where: bonds (distance) C4'-P energy: -125.670 bonds (distance) P-C4' energy: -156.974 flat angles C4'-P-C4' energy: -147.031 flat angles P-C4'-P energy: -97.246 tors. eta vs tors. theta energy: -210.307 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2082.012743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.012743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.738997 (E_RNA) where: Base-Base interactions energy: -1385.073 where: short stacking energy: -631.210 Base-Backbone interact. energy: -2.386 local terms energy: -698.279371 where: bonds (distance) C4'-P energy: -134.039 bonds (distance) P-C4' energy: -137.266 flat angles C4'-P-C4' energy: -151.892 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -187.462 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1871.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.228193 (E_RNA) where: Base-Base interactions energy: -1264.799 where: short stacking energy: -553.298 Base-Backbone interact. energy: -0.915 local terms energy: -609.513661 where: bonds (distance) C4'-P energy: -133.273 bonds (distance) P-C4' energy: -110.928 flat angles C4'-P-C4' energy: -124.505 flat angles P-C4'-P energy: -85.204 tors. eta vs tors. theta energy: -155.604 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1830.129864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.129864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.951721 (E_RNA) where: Base-Base interactions energy: -1216.065 where: short stacking energy: -517.356 Base-Backbone interact. energy: -0.759 local terms energy: -616.128461 where: bonds (distance) C4'-P energy: -127.199 bonds (distance) P-C4' energy: -115.005 flat angles C4'-P-C4' energy: -133.850 flat angles P-C4'-P energy: -93.184 tors. eta vs tors. theta energy: -146.891 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1641.031016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.031016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.787143 (E_RNA) where: Base-Base interactions energy: -1095.328 where: short stacking energy: -457.026 Base-Backbone interact. energy: -3.789 local terms energy: -544.669276 where: bonds (distance) C4'-P energy: -102.108 bonds (distance) P-C4' energy: -117.060 flat angles C4'-P-C4' energy: -122.539 flat angles P-C4'-P energy: -79.030 tors. eta vs tors. theta energy: -123.933 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1643.436625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.436625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.348125 (E_RNA) where: Base-Base interactions energy: -1093.924 where: short stacking energy: -488.785 Base-Backbone interact. energy: -1.012 local terms energy: -551.411965 where: bonds (distance) C4'-P energy: -101.147 bonds (distance) P-C4' energy: -103.942 flat angles C4'-P-C4' energy: -139.345 flat angles P-C4'-P energy: -70.132 tors. eta vs tors. theta energy: -136.846 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1445.397533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.397533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.664037 (E_RNA) where: Base-Base interactions energy: -955.514 where: short stacking energy: -400.635 Base-Backbone interact. energy: 0.092 local terms energy: -500.241269 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -121.462 flat angles C4'-P-C4' energy: -121.277 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -94.110 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1301.166053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.166053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.291985 (E_RNA) where: Base-Base interactions energy: -839.088 where: short stacking energy: -353.193 Base-Backbone interact. energy: -2.212 local terms energy: -469.991804 where: bonds (distance) C4'-P energy: -117.042 bonds (distance) P-C4' energy: -123.977 flat angles C4'-P-C4' energy: -119.754 flat angles P-C4'-P energy: -62.499 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2436.727432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.727432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.868895 (E_RNA) where: Base-Base interactions energy: -1682.382 where: short stacking energy: -677.952 Base-Backbone interact. energy: -6.770 local terms energy: -748.716425 where: bonds (distance) C4'-P energy: -137.317 bonds (distance) P-C4' energy: -133.295 flat angles C4'-P-C4' energy: -154.112 flat angles P-C4'-P energy: -109.376 tors. eta vs tors. theta energy: -214.617 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2382.082270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.082270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.982187 (E_RNA) where: Base-Base interactions energy: -1591.552 where: short stacking energy: -690.403 Base-Backbone interact. energy: -3.513 local terms energy: -789.917685 where: bonds (distance) C4'-P energy: -125.989 bonds (distance) P-C4' energy: -153.429 flat angles C4'-P-C4' energy: -165.363 flat angles P-C4'-P energy: -113.443 tors. eta vs tors. theta energy: -231.694 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2262.968216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.968216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.095417 (E_RNA) where: Base-Base interactions energy: -1542.056 where: short stacking energy: -693.030 Base-Backbone interact. energy: 3.311 local terms energy: -731.350573 where: bonds (distance) C4'-P energy: -124.907 bonds (distance) P-C4' energy: -144.054 flat angles C4'-P-C4' energy: -137.203 flat angles P-C4'-P energy: -111.712 tors. eta vs tors. theta energy: -213.474 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2044.824412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.824412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.374453 (E_RNA) where: Base-Base interactions energy: -1382.230 where: short stacking energy: -594.018 Base-Backbone interact. energy: 1.099 local terms energy: -669.243308 where: bonds (distance) C4'-P energy: -106.998 bonds (distance) P-C4' energy: -128.239 flat angles C4'-P-C4' energy: -150.288 flat angles P-C4'-P energy: -92.084 tors. eta vs tors. theta energy: -191.635 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1892.139800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.139800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.392286 (E_RNA) where: Base-Base interactions energy: -1257.530 where: short stacking energy: -538.560 Base-Backbone interact. energy: 0.031 local terms energy: -639.893617 where: bonds (distance) C4'-P energy: -125.831 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -148.630 flat angles P-C4'-P energy: -89.894 tors. eta vs tors. theta energy: -171.906 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1835.866176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.866176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.064774 (E_RNA) where: Base-Base interactions energy: -1220.194 where: short stacking energy: -531.955 Base-Backbone interact. energy: 1.366 local terms energy: -621.236828 where: bonds (distance) C4'-P energy: -99.502 bonds (distance) P-C4' energy: -115.844 flat angles C4'-P-C4' energy: -143.575 flat angles P-C4'-P energy: -93.320 tors. eta vs tors. theta energy: -168.995 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1607.678911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.678911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.740050 (E_RNA) where: Base-Base interactions energy: -1037.784 where: short stacking energy: -423.616 Base-Backbone interact. energy: -0.059 local terms energy: -578.896741 where: bonds (distance) C4'-P energy: -118.579 bonds (distance) P-C4' energy: -124.058 flat angles C4'-P-C4' energy: -121.070 flat angles P-C4'-P energy: -99.893 tors. eta vs tors. theta energy: -115.297 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1552.607826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.607826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.661921 (E_RNA) where: Base-Base interactions energy: -1023.405 where: short stacking energy: -409.727 Base-Backbone interact. energy: 3.894 local terms energy: -536.150832 where: bonds (distance) C4'-P energy: -101.364 bonds (distance) P-C4' energy: -124.247 flat angles C4'-P-C4' energy: -115.948 flat angles P-C4'-P energy: -91.926 tors. eta vs tors. theta energy: -102.665 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1427.722547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.722547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.111848 (E_RNA) where: Base-Base interactions energy: -917.837 where: short stacking energy: -368.475 Base-Backbone interact. energy: -2.629 local terms energy: -514.646099 where: bonds (distance) C4'-P energy: -118.674 bonds (distance) P-C4' energy: -113.205 flat angles C4'-P-C4' energy: -133.375 flat angles P-C4'-P energy: -65.125 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1259.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.436371 (E_RNA) where: Base-Base interactions energy: -839.142 where: short stacking energy: -349.790 Base-Backbone interact. energy: -1.286 local terms energy: -434.008076 where: bonds (distance) C4'-P energy: -93.113 bonds (distance) P-C4' energy: -112.099 flat angles C4'-P-C4' energy: -106.919 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2438.065342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.065342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.491833 (E_RNA) where: Base-Base interactions energy: -1683.811 where: short stacking energy: -723.162 Base-Backbone interact. energy: -2.072 local terms energy: -754.608741 where: bonds (distance) C4'-P energy: -119.766 bonds (distance) P-C4' energy: -140.258 flat angles C4'-P-C4' energy: -159.125 flat angles P-C4'-P energy: -99.774 tors. eta vs tors. theta energy: -235.687 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2332.317142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.317142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.299378 (E_RNA) where: Base-Base interactions energy: -1593.382 where: short stacking energy: -636.693 Base-Backbone interact. energy: 0.867 local terms energy: -741.783997 where: bonds (distance) C4'-P energy: -150.555 bonds (distance) P-C4' energy: -123.974 flat angles C4'-P-C4' energy: -149.574 flat angles P-C4'-P energy: -110.049 tors. eta vs tors. theta energy: -207.633 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2279.540810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.540810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.813975 (E_RNA) where: Base-Base interactions energy: -1553.294 where: short stacking energy: -673.510 Base-Backbone interact. energy: -3.020 local terms energy: -730.499854 where: bonds (distance) C4'-P energy: -125.196 bonds (distance) P-C4' energy: -125.833 flat angles C4'-P-C4' energy: -163.881 flat angles P-C4'-P energy: -91.088 tors. eta vs tors. theta energy: -224.502 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2040.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.905342 (E_RNA) where: Base-Base interactions energy: -1358.531 where: short stacking energy: -602.019 Base-Backbone interact. energy: -3.488 local terms energy: -682.886191 where: bonds (distance) C4'-P energy: -134.940 bonds (distance) P-C4' energy: -112.954 flat angles C4'-P-C4' energy: -155.055 flat angles P-C4'-P energy: -100.352 tors. eta vs tors. theta energy: -179.585 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1909.933090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.933090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.021298 (E_RNA) where: Base-Base interactions energy: -1271.816 where: short stacking energy: -587.286 Base-Backbone interact. energy: 5.719 local terms energy: -648.925191 where: bonds (distance) C4'-P energy: -127.429 bonds (distance) P-C4' energy: -122.067 flat angles C4'-P-C4' energy: -144.543 flat angles P-C4'-P energy: -88.155 tors. eta vs tors. theta energy: -166.732 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1818.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.367940 (E_RNA) where: Base-Base interactions energy: -1206.888 where: short stacking energy: -528.401 Base-Backbone interact. energy: -3.927 local terms energy: -610.552875 where: bonds (distance) C4'-P energy: -113.373 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -146.574 flat angles P-C4'-P energy: -80.534 tors. eta vs tors. theta energy: -146.289 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1580.453736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.453736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.788548 (E_RNA) where: Base-Base interactions energy: -1032.189 where: short stacking energy: -441.597 Base-Backbone interact. energy: 0.345 local terms energy: -555.945045 where: bonds (distance) C4'-P energy: -125.889 bonds (distance) P-C4' energy: -123.417 flat angles C4'-P-C4' energy: -117.530 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -116.991 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1620.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.758879 (E_RNA) where: Base-Base interactions energy: -1071.821 where: short stacking energy: -465.261 Base-Backbone interact. energy: -3.308 local terms energy: -551.630425 where: bonds (distance) C4'-P energy: -104.974 bonds (distance) P-C4' energy: -112.748 flat angles C4'-P-C4' energy: -123.559 flat angles P-C4'-P energy: -77.261 tors. eta vs tors. theta energy: -133.088 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1350.344473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.344473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.796994 (E_RNA) where: Base-Base interactions energy: -866.472 where: short stacking energy: -370.906 Base-Backbone interact. energy: 1.881 local terms energy: -493.205626 where: bonds (distance) C4'-P energy: -97.334 bonds (distance) P-C4' energy: -128.670 flat angles C4'-P-C4' energy: -119.111 flat angles P-C4'-P energy: -76.750 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1290.223470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.223470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.220188 (E_RNA) where: Base-Base interactions energy: -817.816 where: short stacking energy: -354.173 Base-Backbone interact. energy: 0.777 local terms energy: -492.181919 where: bonds (distance) C4'-P energy: -115.213 bonds (distance) P-C4' energy: -100.015 flat angles C4'-P-C4' energy: -116.776 flat angles P-C4'-P energy: -74.031 tors. eta vs tors. theta energy: -86.147 Dist. restrs. and SS energy: 18.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2447.086915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.086915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.729530 (E_RNA) where: Base-Base interactions energy: -1652.160 where: short stacking energy: -723.011 Base-Backbone interact. energy: -4.906 local terms energy: -792.663836 where: bonds (distance) C4'-P energy: -148.766 bonds (distance) P-C4' energy: -146.447 flat angles C4'-P-C4' energy: -159.736 flat angles P-C4'-P energy: -107.225 tors. eta vs tors. theta energy: -230.489 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2339.536844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.536844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.096976 (E_RNA) where: Base-Base interactions energy: -1613.482 where: short stacking energy: -661.845 Base-Backbone interact. energy: -4.945 local terms energy: -723.669797 where: bonds (distance) C4'-P energy: -132.005 bonds (distance) P-C4' energy: -143.131 flat angles C4'-P-C4' energy: -149.449 flat angles P-C4'-P energy: -98.794 tors. eta vs tors. theta energy: -200.290 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2285.047102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.047102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.847699 (E_RNA) where: Base-Base interactions energy: -1560.455 where: short stacking energy: -676.491 Base-Backbone interact. energy: 7.467 local terms energy: -737.859282 where: bonds (distance) C4'-P energy: -135.237 bonds (distance) P-C4' energy: -137.062 flat angles C4'-P-C4' energy: -154.419 flat angles P-C4'-P energy: -100.769 tors. eta vs tors. theta energy: -210.372 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2037.244698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.244698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.003532 (E_RNA) where: Base-Base interactions energy: -1371.317 where: short stacking energy: -573.562 Base-Backbone interact. energy: -0.518 local terms energy: -670.168792 where: bonds (distance) C4'-P energy: -133.221 bonds (distance) P-C4' energy: -134.373 flat angles C4'-P-C4' energy: -138.315 flat angles P-C4'-P energy: -90.601 tors. eta vs tors. theta energy: -173.659 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1935.620007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.620007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.395552 (E_RNA) where: Base-Base interactions energy: -1313.032 where: short stacking energy: -555.776 Base-Backbone interact. energy: 1.484 local terms energy: -628.848264 where: bonds (distance) C4'-P energy: -113.753 bonds (distance) P-C4' energy: -133.508 flat angles C4'-P-C4' energy: -134.258 flat angles P-C4'-P energy: -95.067 tors. eta vs tors. theta energy: -152.263 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1788.953103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.953103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.793634 (E_RNA) where: Base-Base interactions energy: -1224.616 where: short stacking energy: -495.757 Base-Backbone interact. energy: 4.360 local terms energy: -571.537986 where: bonds (distance) C4'-P energy: -115.176 bonds (distance) P-C4' energy: -114.884 flat angles C4'-P-C4' energy: -135.984 flat angles P-C4'-P energy: -68.107 tors. eta vs tors. theta energy: -137.387 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1622.686465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.686465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.303096 (E_RNA) where: Base-Base interactions energy: -1076.219 where: short stacking energy: -461.921 Base-Backbone interact. energy: -4.386 local terms energy: -548.698224 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -120.371 flat angles C4'-P-C4' energy: -123.198 flat angles P-C4'-P energy: -71.508 tors. eta vs tors. theta energy: -119.330 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1531.050505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.050505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.311126 (E_RNA) where: Base-Base interactions energy: -1026.109 where: short stacking energy: -427.130 Base-Backbone interact. energy: -2.792 local terms energy: -510.410011 where: bonds (distance) C4'-P energy: -91.457 bonds (distance) P-C4' energy: -109.945 flat angles C4'-P-C4' energy: -130.360 flat angles P-C4'-P energy: -71.585 tors. eta vs tors. theta energy: -107.063 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1365.595564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.595564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.796881 (E_RNA) where: Base-Base interactions energy: -867.807 where: short stacking energy: -346.253 Base-Backbone interact. energy: 3.824 local terms energy: -516.814187 where: bonds (distance) C4'-P energy: -103.949 bonds (distance) P-C4' energy: -127.922 flat angles C4'-P-C4' energy: -134.149 flat angles P-C4'-P energy: -77.299 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 15.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1307.065942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.065942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.790482 (E_RNA) where: Base-Base interactions energy: -827.757 where: short stacking energy: -347.690 Base-Backbone interact. energy: -0.864 local terms energy: -486.169291 where: bonds (distance) C4'-P energy: -115.520 bonds (distance) P-C4' energy: -121.891 flat angles C4'-P-C4' energy: -114.909 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2396.199654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.199654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.989152 (E_RNA) where: Base-Base interactions energy: -1634.965 where: short stacking energy: -691.611 Base-Backbone interact. energy: -5.006 local terms energy: -758.018639 where: bonds (distance) C4'-P energy: -138.294 bonds (distance) P-C4' energy: -131.335 flat angles C4'-P-C4' energy: -159.598 flat angles P-C4'-P energy: -105.418 tors. eta vs tors. theta energy: -223.374 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2402.568365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.568365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.133621 (E_RNA) where: Base-Base interactions energy: -1638.832 where: short stacking energy: -682.752 Base-Backbone interact. energy: -4.107 local terms energy: -762.194291 where: bonds (distance) C4'-P energy: -140.627 bonds (distance) P-C4' energy: -134.796 flat angles C4'-P-C4' energy: -168.064 flat angles P-C4'-P energy: -106.138 tors. eta vs tors. theta energy: -212.569 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2281.356031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.356031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.005772 (E_RNA) where: Base-Base interactions energy: -1538.595 where: short stacking energy: -669.146 Base-Backbone interact. energy: -1.743 local terms energy: -750.668488 where: bonds (distance) C4'-P energy: -129.046 bonds (distance) P-C4' energy: -136.970 flat angles C4'-P-C4' energy: -160.878 flat angles P-C4'-P energy: -116.948 tors. eta vs tors. theta energy: -206.827 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2059.465218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.465218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.325822 (E_RNA) where: Base-Base interactions energy: -1390.393 where: short stacking energy: -600.896 Base-Backbone interact. energy: -1.089 local terms energy: -672.844329 where: bonds (distance) C4'-P energy: -129.783 bonds (distance) P-C4' energy: -126.417 flat angles C4'-P-C4' energy: -143.270 flat angles P-C4'-P energy: -89.210 tors. eta vs tors. theta energy: -184.165 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1953.123248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.123248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.652013 (E_RNA) where: Base-Base interactions energy: -1308.872 where: short stacking energy: -556.944 Base-Backbone interact. energy: -2.451 local terms energy: -646.329874 where: bonds (distance) C4'-P energy: -124.414 bonds (distance) P-C4' energy: -128.933 flat angles C4'-P-C4' energy: -140.199 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -165.156 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1823.181908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.181908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.129840 (E_RNA) where: Base-Base interactions energy: -1220.840 where: short stacking energy: -542.958 Base-Backbone interact. energy: -2.274 local terms energy: -603.015313 where: bonds (distance) C4'-P energy: -129.141 bonds (distance) P-C4' energy: -111.107 flat angles C4'-P-C4' energy: -130.847 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -152.692 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1580.474925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.474925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.398022 (E_RNA) where: Base-Base interactions energy: -1038.249 where: short stacking energy: -440.099 Base-Backbone interact. energy: 2.229 local terms energy: -558.378080 where: bonds (distance) C4'-P energy: -126.086 bonds (distance) P-C4' energy: -110.934 flat angles C4'-P-C4' energy: -135.775 flat angles P-C4'-P energy: -76.228 tors. eta vs tors. theta energy: -109.356 Dist. restrs. and SS energy: 13.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1521.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.683454 (E_RNA) where: Base-Base interactions energy: -1002.856 where: short stacking energy: -423.268 Base-Backbone interact. energy: 2.989 local terms energy: -526.817197 where: bonds (distance) C4'-P energy: -118.076 bonds (distance) P-C4' energy: -110.718 flat angles C4'-P-C4' energy: -117.208 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -98.508 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1419.779496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.779496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.592544 (E_RNA) where: Base-Base interactions energy: -926.427 where: short stacking energy: -395.641 Base-Backbone interact. energy: -0.312 local terms energy: -506.853013 where: bonds (distance) C4'-P energy: -115.905 bonds (distance) P-C4' energy: -104.654 flat angles C4'-P-C4' energy: -124.986 flat angles P-C4'-P energy: -77.602 tors. eta vs tors. theta energy: -83.706 Dist. restrs. and SS energy: 13.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1281.287055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.287055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.267245 (E_RNA) where: Base-Base interactions energy: -855.221 where: short stacking energy: -336.963 Base-Backbone interact. energy: 0.669 local terms energy: -431.715465 where: bonds (distance) C4'-P energy: -114.630 bonds (distance) P-C4' energy: -106.844 flat angles C4'-P-C4' energy: -92.582 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2416.489970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.489970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.097338 (E_RNA) where: Base-Base interactions energy: -1659.855 where: short stacking energy: -713.172 Base-Backbone interact. energy: -3.736 local terms energy: -754.506666 where: bonds (distance) C4'-P energy: -142.070 bonds (distance) P-C4' energy: -126.242 flat angles C4'-P-C4' energy: -156.612 flat angles P-C4'-P energy: -105.047 tors. eta vs tors. theta energy: -224.536 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2345.897541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.897541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.038016 (E_RNA) where: Base-Base interactions energy: -1605.109 where: short stacking energy: -661.741 Base-Backbone interact. energy: -5.617 local terms energy: -738.311116 where: bonds (distance) C4'-P energy: -131.739 bonds (distance) P-C4' energy: -138.694 flat angles C4'-P-C4' energy: -144.011 flat angles P-C4'-P energy: -114.442 tors. eta vs tors. theta energy: -209.425 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2288.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.858330 (E_RNA) where: Base-Base interactions energy: -1566.110 where: short stacking energy: -675.581 Base-Backbone interact. energy: -0.475 local terms energy: -731.272996 where: bonds (distance) C4'-P energy: -128.974 bonds (distance) P-C4' energy: -126.914 flat angles C4'-P-C4' energy: -157.512 flat angles P-C4'-P energy: -107.372 tors. eta vs tors. theta energy: -210.501 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2065.221154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.221154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.507944 (E_RNA) where: Base-Base interactions energy: -1406.233 where: short stacking energy: -575.355 Base-Backbone interact. energy: -4.243 local terms energy: -657.031913 where: bonds (distance) C4'-P energy: -125.789 bonds (distance) P-C4' energy: -124.763 flat angles C4'-P-C4' energy: -144.702 flat angles P-C4'-P energy: -93.230 tors. eta vs tors. theta energy: -168.548 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1921.691127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.691127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.365223 (E_RNA) where: Base-Base interactions energy: -1294.118 where: short stacking energy: -555.154 Base-Backbone interact. energy: -2.310 local terms energy: -629.936966 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -117.396 flat angles C4'-P-C4' energy: -139.862 flat angles P-C4'-P energy: -104.370 tors. eta vs tors. theta energy: -147.041 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1846.853940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.853940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.019405 (E_RNA) where: Base-Base interactions energy: -1231.637 where: short stacking energy: -521.686 Base-Backbone interact. energy: 0.490 local terms energy: -617.872508 where: bonds (distance) C4'-P energy: -120.157 bonds (distance) P-C4' energy: -129.364 flat angles C4'-P-C4' energy: -133.015 flat angles P-C4'-P energy: -83.425 tors. eta vs tors. theta energy: -151.912 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1577.473207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.473207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.881755 (E_RNA) where: Base-Base interactions energy: -1033.592 where: short stacking energy: -438.687 Base-Backbone interact. energy: -2.500 local terms energy: -549.789991 where: bonds (distance) C4'-P energy: -110.604 bonds (distance) P-C4' energy: -117.164 flat angles C4'-P-C4' energy: -131.639 flat angles P-C4'-P energy: -81.297 tors. eta vs tors. theta energy: -109.085 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1510.127737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.127737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.809930 (E_RNA) where: Base-Base interactions energy: -985.849 where: short stacking energy: -406.620 Base-Backbone interact. energy: -4.103 local terms energy: -531.857337 where: bonds (distance) C4'-P energy: -108.709 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -118.373 flat angles P-C4'-P energy: -82.511 tors. eta vs tors. theta energy: -98.907 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1334.641984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.641984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.802116 (E_RNA) where: Base-Base interactions energy: -871.216 where: short stacking energy: -381.454 Base-Backbone interact. energy: 8.225 local terms energy: -478.811515 where: bonds (distance) C4'-P energy: -90.943 bonds (distance) P-C4' energy: -121.751 flat angles C4'-P-C4' energy: -115.580 flat angles P-C4'-P energy: -71.888 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1223.919194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.919194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.664976 (E_RNA) where: Base-Base interactions energy: -812.715 where: short stacking energy: -335.104 Base-Backbone interact. energy: 3.311 local terms energy: -424.261642 where: bonds (distance) C4'-P energy: -103.671 bonds (distance) P-C4' energy: -102.186 flat angles C4'-P-C4' energy: -110.403 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2417.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.141842 (E_RNA) where: Base-Base interactions energy: -1663.198 where: short stacking energy: -680.898 Base-Backbone interact. energy: -4.578 local terms energy: -750.366428 where: bonds (distance) C4'-P energy: -124.902 bonds (distance) P-C4' energy: -139.767 flat angles C4'-P-C4' energy: -154.836 flat angles P-C4'-P energy: -109.406 tors. eta vs tors. theta energy: -221.456 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2342.253864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.253864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.607297 (E_RNA) where: Base-Base interactions energy: -1622.207 where: short stacking energy: -664.480 Base-Backbone interact. energy: -11.367 local terms energy: -712.033237 where: bonds (distance) C4'-P energy: -145.307 bonds (distance) P-C4' energy: -125.409 flat angles C4'-P-C4' energy: -147.540 flat angles P-C4'-P energy: -92.524 tors. eta vs tors. theta energy: -201.254 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2274.087220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.087220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.698428 (E_RNA) where: Base-Base interactions energy: -1559.093 where: short stacking energy: -657.714 Base-Backbone interact. energy: -5.441 local terms energy: -717.164411 where: bonds (distance) C4'-P energy: -111.771 bonds (distance) P-C4' energy: -137.445 flat angles C4'-P-C4' energy: -148.084 flat angles P-C4'-P energy: -105.829 tors. eta vs tors. theta energy: -214.035 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2104.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.494900 (E_RNA) where: Base-Base interactions energy: -1403.734 where: short stacking energy: -626.649 Base-Backbone interact. energy: -2.302 local terms energy: -700.459025 where: bonds (distance) C4'-P energy: -139.349 bonds (distance) P-C4' energy: -129.577 flat angles C4'-P-C4' energy: -141.228 flat angles P-C4'-P energy: -105.379 tors. eta vs tors. theta energy: -184.926 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1955.682952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.682952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.248863 (E_RNA) where: Base-Base interactions energy: -1311.470 where: short stacking energy: -582.931 Base-Backbone interact. energy: -1.311 local terms energy: -645.467498 where: bonds (distance) C4'-P energy: -143.280 bonds (distance) P-C4' energy: -123.256 flat angles C4'-P-C4' energy: -138.098 flat angles P-C4'-P energy: -83.529 tors. eta vs tors. theta energy: -157.304 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1848.146273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.146273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.822599 (E_RNA) where: Base-Base interactions energy: -1274.689 where: short stacking energy: -549.830 Base-Backbone interact. energy: -0.633 local terms energy: -579.500700 where: bonds (distance) C4'-P energy: -122.693 bonds (distance) P-C4' energy: -109.258 flat angles C4'-P-C4' energy: -124.186 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -151.615 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1682.712185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.341204 (E_RNA) where: Base-Base interactions energy: -1136.707 where: short stacking energy: -456.035 Base-Backbone interact. energy: -2.402 local terms energy: -549.233120 where: bonds (distance) C4'-P energy: -111.134 bonds (distance) P-C4' energy: -118.319 flat angles C4'-P-C4' energy: -117.927 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -128.815 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1565.261645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.261645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.040771 (E_RNA) where: Base-Base interactions energy: -1045.028 where: short stacking energy: -436.418 Base-Backbone interact. energy: -0.260 local terms energy: -536.752342 where: bonds (distance) C4'-P energy: -106.002 bonds (distance) P-C4' energy: -109.606 flat angles C4'-P-C4' energy: -134.811 flat angles P-C4'-P energy: -80.965 tors. eta vs tors. theta energy: -105.367 Dist. restrs. and SS energy: 16.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1370.894718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.894718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.074839 (E_RNA) where: Base-Base interactions energy: -863.108 where: short stacking energy: -394.488 Base-Backbone interact. energy: 1.443 local terms energy: -516.409350 where: bonds (distance) C4'-P energy: -108.736 bonds (distance) P-C4' energy: -102.998 flat angles C4'-P-C4' energy: -117.952 flat angles P-C4'-P energy: -89.223 tors. eta vs tors. theta energy: -97.500 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1276.316053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.316053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.074729 (E_RNA) where: Base-Base interactions energy: -782.484 where: short stacking energy: -340.596 Base-Backbone interact. energy: 4.545 local terms energy: -515.136114 where: bonds (distance) C4'-P energy: -112.033 bonds (distance) P-C4' energy: -129.975 flat angles C4'-P-C4' energy: -117.862 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 16.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2454.863808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.863808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.134939 (E_RNA) where: Base-Base interactions energy: -1682.952 where: short stacking energy: -722.179 Base-Backbone interact. energy: -7.480 local terms energy: -765.702932 where: bonds (distance) C4'-P energy: -135.325 bonds (distance) P-C4' energy: -134.634 flat angles C4'-P-C4' energy: -165.554 flat angles P-C4'-P energy: -97.694 tors. eta vs tors. theta energy: -232.496 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2346.751611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.751611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.961810 (E_RNA) where: Base-Base interactions energy: -1585.735 where: short stacking energy: -680.226 Base-Backbone interact. energy: -0.626 local terms energy: -769.600750 where: bonds (distance) C4'-P energy: -142.882 bonds (distance) P-C4' energy: -143.374 flat angles C4'-P-C4' energy: -161.725 flat angles P-C4'-P energy: -105.175 tors. eta vs tors. theta energy: -216.446 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2290.183038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.183038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.816143 (E_RNA) where: Base-Base interactions energy: -1561.508 where: short stacking energy: -644.559 Base-Backbone interact. energy: -2.427 local terms energy: -729.880625 where: bonds (distance) C4'-P energy: -135.815 bonds (distance) P-C4' energy: -126.435 flat angles C4'-P-C4' energy: -155.330 flat angles P-C4'-P energy: -102.687 tors. eta vs tors. theta energy: -209.614 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2098.898221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.898221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.391767 (E_RNA) where: Base-Base interactions energy: -1407.615 where: short stacking energy: -606.873 Base-Backbone interact. energy: -2.271 local terms energy: -690.506238 where: bonds (distance) C4'-P energy: -141.426 bonds (distance) P-C4' energy: -123.632 flat angles C4'-P-C4' energy: -144.300 flat angles P-C4'-P energy: -91.071 tors. eta vs tors. theta energy: -190.078 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1880.962384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.962384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.804244 (E_RNA) where: Base-Base interactions energy: -1260.098 where: short stacking energy: -546.124 Base-Backbone interact. energy: -1.336 local terms energy: -624.369755 where: bonds (distance) C4'-P energy: -111.019 bonds (distance) P-C4' energy: -118.577 flat angles C4'-P-C4' energy: -138.048 flat angles P-C4'-P energy: -87.387 tors. eta vs tors. theta energy: -169.339 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1820.505651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.505651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.110437 (E_RNA) where: Base-Base interactions energy: -1224.937 where: short stacking energy: -522.094 Base-Backbone interact. energy: -1.569 local terms energy: -596.604267 where: bonds (distance) C4'-P energy: -109.335 bonds (distance) P-C4' energy: -116.565 flat angles C4'-P-C4' energy: -141.777 flat angles P-C4'-P energy: -83.905 tors. eta vs tors. theta energy: -145.021 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1617.666585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.666585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.119142 (E_RNA) where: Base-Base interactions energy: -1061.498 where: short stacking energy: -416.128 Base-Backbone interact. energy: 1.219 local terms energy: -560.839493 where: bonds (distance) C4'-P energy: -114.262 bonds (distance) P-C4' energy: -109.365 flat angles C4'-P-C4' energy: -143.805 flat angles P-C4'-P energy: -84.723 tors. eta vs tors. theta energy: -108.684 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1538.620684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.620684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.675288 (E_RNA) where: Base-Base interactions energy: -1038.364 where: short stacking energy: -436.200 Base-Backbone interact. energy: 3.696 local terms energy: -519.007412 where: bonds (distance) C4'-P energy: -99.594 bonds (distance) P-C4' energy: -108.067 flat angles C4'-P-C4' energy: -131.210 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -108.836 Dist. restrs. and SS energy: 15.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1357.441347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.441347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.431574 (E_RNA) where: Base-Base interactions energy: -862.567 where: short stacking energy: -401.163 Base-Backbone interact. energy: -1.102 local terms energy: -503.762197 where: bonds (distance) C4'-P energy: -92.629 bonds (distance) P-C4' energy: -123.103 flat angles C4'-P-C4' energy: -123.430 flat angles P-C4'-P energy: -72.353 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1289.517677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.517677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.032364 (E_RNA) where: Base-Base interactions energy: -842.703 where: short stacking energy: -358.459 Base-Backbone interact. energy: 5.273 local terms energy: -464.602674 where: bonds (distance) C4'-P energy: -100.657 bonds (distance) P-C4' energy: -110.356 flat angles C4'-P-C4' energy: -109.131 flat angles P-C4'-P energy: -76.327 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2454.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.994075 (E_RNA) where: Base-Base interactions energy: -1671.160 where: short stacking energy: -690.320 Base-Backbone interact. energy: -7.030 local terms energy: -776.803852 where: bonds (distance) C4'-P energy: -139.062 bonds (distance) P-C4' energy: -145.505 flat angles C4'-P-C4' energy: -166.424 flat angles P-C4'-P energy: -100.706 tors. eta vs tors. theta energy: -225.107 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2329.878083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.878083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.400556 (E_RNA) where: Base-Base interactions energy: -1584.568 where: short stacking energy: -690.659 Base-Backbone interact. energy: -3.239 local terms energy: -752.593264 where: bonds (distance) C4'-P energy: -132.972 bonds (distance) P-C4' energy: -140.358 flat angles C4'-P-C4' energy: -163.213 flat angles P-C4'-P energy: -94.088 tors. eta vs tors. theta energy: -221.962 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2253.337444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.337444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.220784 (E_RNA) where: Base-Base interactions energy: -1545.861 where: short stacking energy: -613.180 Base-Backbone interact. energy: -4.904 local terms energy: -706.455141 where: bonds (distance) C4'-P energy: -128.362 bonds (distance) P-C4' energy: -138.973 flat angles C4'-P-C4' energy: -157.188 flat angles P-C4'-P energy: -85.839 tors. eta vs tors. theta energy: -196.092 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2127.422759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.422759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.084639 (E_RNA) where: Base-Base interactions energy: -1429.647 where: short stacking energy: -606.462 Base-Backbone interact. energy: -2.301 local terms energy: -697.137598 where: bonds (distance) C4'-P energy: -124.317 bonds (distance) P-C4' energy: -140.111 flat angles C4'-P-C4' energy: -143.851 flat angles P-C4'-P energy: -107.107 tors. eta vs tors. theta energy: -181.752 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1931.375614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.375614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.358613 (E_RNA) where: Base-Base interactions energy: -1292.864 where: short stacking energy: -557.127 Base-Backbone interact. energy: -2.978 local terms energy: -640.516225 where: bonds (distance) C4'-P energy: -110.974 bonds (distance) P-C4' energy: -142.593 flat angles C4'-P-C4' energy: -139.211 flat angles P-C4'-P energy: -91.418 tors. eta vs tors. theta energy: -156.320 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1800.022089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.022089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.199560 (E_RNA) where: Base-Base interactions energy: -1191.112 where: short stacking energy: -509.876 Base-Backbone interact. energy: -1.546 local terms energy: -609.541785 where: bonds (distance) C4'-P energy: -125.289 bonds (distance) P-C4' energy: -129.460 flat angles C4'-P-C4' energy: -126.863 flat angles P-C4'-P energy: -87.444 tors. eta vs tors. theta energy: -140.486 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1639.271716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.271716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.864370 (E_RNA) where: Base-Base interactions energy: -1114.754 where: short stacking energy: -465.213 Base-Backbone interact. energy: 5.374 local terms energy: -532.484796 where: bonds (distance) C4'-P energy: -108.975 bonds (distance) P-C4' energy: -112.921 flat angles C4'-P-C4' energy: -101.823 flat angles P-C4'-P energy: -71.855 tors. eta vs tors. theta energy: -136.911 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1467.538197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.538197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.052668 (E_RNA) where: Base-Base interactions energy: -975.246 where: short stacking energy: -417.135 Base-Backbone interact. energy: -1.347 local terms energy: -498.459054 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -108.817 flat angles C4'-P-C4' energy: -121.572 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -99.466 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1347.184789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.184789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.486360 (E_RNA) where: Base-Base interactions energy: -877.688 where: short stacking energy: -356.141 Base-Backbone interact. energy: 3.002 local terms energy: -480.800863 where: bonds (distance) C4'-P energy: -105.154 bonds (distance) P-C4' energy: -91.953 flat angles C4'-P-C4' energy: -124.268 flat angles P-C4'-P energy: -70.752 tors. eta vs tors. theta energy: -88.673 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1211.455923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.455923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.757620 (E_RNA) where: Base-Base interactions energy: -783.723 where: short stacking energy: -304.033 Base-Backbone interact. energy: -1.561 local terms energy: -441.473651 where: bonds (distance) C4'-P energy: -110.139 bonds (distance) P-C4' energy: -112.013 flat angles C4'-P-C4' energy: -104.446 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 15.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2448.869102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.869102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.544512 (E_RNA) where: Base-Base interactions energy: -1681.086 where: short stacking energy: -695.609 Base-Backbone interact. energy: -0.514 local terms energy: -767.944745 where: bonds (distance) C4'-P energy: -143.586 bonds (distance) P-C4' energy: -147.460 flat angles C4'-P-C4' energy: -159.069 flat angles P-C4'-P energy: -93.875 tors. eta vs tors. theta energy: -223.954 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2315.737511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.737511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.019884 (E_RNA) where: Base-Base interactions energy: -1589.909 where: short stacking energy: -690.533 Base-Backbone interact. energy: -3.389 local terms energy: -732.722271 where: bonds (distance) C4'-P energy: -120.327 bonds (distance) P-C4' energy: -134.400 flat angles C4'-P-C4' energy: -160.999 flat angles P-C4'-P energy: -99.505 tors. eta vs tors. theta energy: -217.492 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2232.570892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.570892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.115538 (E_RNA) where: Base-Base interactions energy: -1548.065 where: short stacking energy: -616.529 Base-Backbone interact. energy: -6.528 local terms energy: -684.522716 where: bonds (distance) C4'-P energy: -125.076 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -152.931 flat angles P-C4'-P energy: -92.119 tors. eta vs tors. theta energy: -198.851 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2090.721835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.721835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.110027 (E_RNA) where: Base-Base interactions energy: -1438.218 where: short stacking energy: -616.596 Base-Backbone interact. energy: -0.494 local terms energy: -653.397965 where: bonds (distance) C4'-P energy: -118.367 bonds (distance) P-C4' energy: -122.234 flat angles C4'-P-C4' energy: -140.409 flat angles P-C4'-P energy: -92.691 tors. eta vs tors. theta energy: -179.697 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1933.010356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.010356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.421532 (E_RNA) where: Base-Base interactions energy: -1313.942 where: short stacking energy: -572.645 Base-Backbone interact. energy: 0.268 local terms energy: -623.747794 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -109.276 flat angles C4'-P-C4' energy: -143.085 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -164.486 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1811.910430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.910430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.146730 (E_RNA) where: Base-Base interactions energy: -1213.688 where: short stacking energy: -506.743 Base-Backbone interact. energy: -2.622 local terms energy: -597.836527 where: bonds (distance) C4'-P energy: -114.580 bonds (distance) P-C4' energy: -124.629 flat angles C4'-P-C4' energy: -130.531 flat angles P-C4'-P energy: -80.222 tors. eta vs tors. theta energy: -147.875 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1656.119293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.119293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.412860 (E_RNA) where: Base-Base interactions energy: -1118.874 where: short stacking energy: -432.167 Base-Backbone interact. energy: -2.362 local terms energy: -539.177004 where: bonds (distance) C4'-P energy: -110.208 bonds (distance) P-C4' energy: -124.836 flat angles C4'-P-C4' energy: -135.362 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -107.590 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1449.916373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.916373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.880836 (E_RNA) where: Base-Base interactions energy: -926.933 where: short stacking energy: -428.758 Base-Backbone interact. energy: 1.923 local terms energy: -531.871375 where: bonds (distance) C4'-P energy: -112.820 bonds (distance) P-C4' energy: -119.589 flat angles C4'-P-C4' energy: -129.898 flat angles P-C4'-P energy: -64.396 tors. eta vs tors. theta energy: -105.169 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1363.388990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.388990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.208007 (E_RNA) where: Base-Base interactions energy: -899.300 where: short stacking energy: -378.423 Base-Backbone interact. energy: -0.053 local terms energy: -481.854755 where: bonds (distance) C4'-P energy: -117.390 bonds (distance) P-C4' energy: -113.884 flat angles C4'-P-C4' energy: -111.592 flat angles P-C4'-P energy: -70.316 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1291.131417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.131417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.164915 (E_RNA) where: Base-Base interactions energy: -851.738 where: short stacking energy: -362.069 Base-Backbone interact. energy: -2.794 local terms energy: -444.633104 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -119.233 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2419.742048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.742048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.187669 (E_RNA) where: Base-Base interactions energy: -1654.729 where: short stacking energy: -683.542 Base-Backbone interact. energy: -6.627 local terms energy: -759.831669 where: bonds (distance) C4'-P energy: -139.849 bonds (distance) P-C4' energy: -151.302 flat angles C4'-P-C4' energy: -156.552 flat angles P-C4'-P energy: -98.347 tors. eta vs tors. theta energy: -213.782 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2324.546794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.546794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.990045 (E_RNA) where: Base-Base interactions energy: -1572.554 where: short stacking energy: -684.501 Base-Backbone interact. energy: -2.741 local terms energy: -760.695012 where: bonds (distance) C4'-P energy: -147.486 bonds (distance) P-C4' energy: -131.754 flat angles C4'-P-C4' energy: -165.873 flat angles P-C4'-P energy: -99.317 tors. eta vs tors. theta energy: -216.265 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2123.921969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.921969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.523843 (E_RNA) where: Base-Base interactions energy: -1414.053 where: short stacking energy: -609.301 Base-Backbone interact. energy: -1.851 local terms energy: -709.620114 where: bonds (distance) C4'-P energy: -143.893 bonds (distance) P-C4' energy: -146.879 flat angles C4'-P-C4' energy: -151.711 flat angles P-C4'-P energy: -93.644 tors. eta vs tors. theta energy: -173.493 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2214.141452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.141452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.675817 (E_RNA) where: Base-Base interactions energy: -1533.247 where: short stacking energy: -608.291 Base-Backbone interact. energy: -1.328 local terms energy: -686.100205 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -136.500 flat angles C4'-P-C4' energy: -151.453 flat angles P-C4'-P energy: -93.591 tors. eta vs tors. theta energy: -188.404 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1887.924400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.924400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.447141 (E_RNA) where: Base-Base interactions energy: -1246.229 where: short stacking energy: -555.433 Base-Backbone interact. energy: -1.192 local terms energy: -644.027081 where: bonds (distance) C4'-P energy: -118.008 bonds (distance) P-C4' energy: -136.987 flat angles C4'-P-C4' energy: -139.454 flat angles P-C4'-P energy: -98.620 tors. eta vs tors. theta energy: -150.959 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1819.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.695674 (E_RNA) where: Base-Base interactions energy: -1205.771 where: short stacking energy: -523.181 Base-Backbone interact. energy: 6.814 local terms energy: -624.738725 where: bonds (distance) C4'-P energy: -94.460 bonds (distance) P-C4' energy: -145.261 flat angles C4'-P-C4' energy: -134.786 flat angles P-C4'-P energy: -85.347 tors. eta vs tors. theta energy: -164.884 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1764.525971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.525971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.549776 (E_RNA) where: Base-Base interactions energy: -1154.071 where: short stacking energy: -512.270 Base-Backbone interact. energy: -0.545 local terms energy: -611.933634 where: bonds (distance) C4'-P energy: -119.029 bonds (distance) P-C4' energy: -125.524 flat angles C4'-P-C4' energy: -128.303 flat angles P-C4'-P energy: -91.914 tors. eta vs tors. theta energy: -147.164 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1453.495032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.495032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.970371 (E_RNA) where: Base-Base interactions energy: -939.833 where: short stacking energy: -411.997 Base-Backbone interact. energy: 1.679 local terms energy: -521.816394 where: bonds (distance) C4'-P energy: -109.803 bonds (distance) P-C4' energy: -117.756 flat angles C4'-P-C4' energy: -131.708 flat angles P-C4'-P energy: -77.693 tors. eta vs tors. theta energy: -84.856 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1318.952981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.952981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.623610 (E_RNA) where: Base-Base interactions energy: -844.525 where: short stacking energy: -348.751 Base-Backbone interact. energy: -1.893 local terms energy: -480.205248 where: bonds (distance) C4'-P energy: -106.253 bonds (distance) P-C4' energy: -118.182 flat angles C4'-P-C4' energy: -118.296 flat angles P-C4'-P energy: -78.379 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1267.134927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.731279 (E_RNA) where: Base-Base interactions energy: -813.418 where: short stacking energy: -361.503 Base-Backbone interact. energy: -0.632 local terms energy: -465.681744 where: bonds (distance) C4'-P energy: -86.727 bonds (distance) P-C4' energy: -121.766 flat angles C4'-P-C4' energy: -112.468 flat angles P-C4'-P energy: -70.970 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2427.706489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.706489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.366417 (E_RNA) where: Base-Base interactions energy: -1663.859 where: short stacking energy: -691.727 Base-Backbone interact. energy: -4.082 local terms energy: -762.426196 where: bonds (distance) C4'-P energy: -147.782 bonds (distance) P-C4' energy: -138.351 flat angles C4'-P-C4' energy: -147.048 flat angles P-C4'-P energy: -109.285 tors. eta vs tors. theta energy: -219.960 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2300.743460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.743460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.120787 (E_RNA) where: Base-Base interactions energy: -1566.931 where: short stacking energy: -663.905 Base-Backbone interact. energy: -0.630 local terms energy: -742.560099 where: bonds (distance) C4'-P energy: -132.310 bonds (distance) P-C4' energy: -137.948 flat angles C4'-P-C4' energy: -158.826 flat angles P-C4'-P energy: -103.022 tors. eta vs tors. theta energy: -210.454 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2103.420550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.420550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.498712 (E_RNA) where: Base-Base interactions energy: -1423.842 where: short stacking energy: -594.654 Base-Backbone interact. energy: -0.831 local terms energy: -680.825083 where: bonds (distance) C4'-P energy: -140.100 bonds (distance) P-C4' energy: -123.009 flat angles C4'-P-C4' energy: -132.242 flat angles P-C4'-P energy: -95.314 tors. eta vs tors. theta energy: -190.160 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2181.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.533945 (E_RNA) where: Base-Base interactions energy: -1499.477 where: short stacking energy: -614.746 Base-Backbone interact. energy: -6.603 local terms energy: -680.453459 where: bonds (distance) C4'-P energy: -121.536 bonds (distance) P-C4' energy: -126.471 flat angles C4'-P-C4' energy: -140.791 flat angles P-C4'-P energy: -100.626 tors. eta vs tors. theta energy: -191.028 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1827.086570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.086570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.238015 (E_RNA) where: Base-Base interactions energy: -1210.325 where: short stacking energy: -508.875 Base-Backbone interact. energy: -1.352 local terms energy: -620.561472 where: bonds (distance) C4'-P energy: -122.692 bonds (distance) P-C4' energy: -126.985 flat angles C4'-P-C4' energy: -127.751 flat angles P-C4'-P energy: -84.337 tors. eta vs tors. theta energy: -158.796 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1767.198231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.198231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.852344 (E_RNA) where: Base-Base interactions energy: -1178.210 where: short stacking energy: -503.287 Base-Backbone interact. energy: -0.748 local terms energy: -593.894602 where: bonds (distance) C4'-P energy: -115.763 bonds (distance) P-C4' energy: -130.017 flat angles C4'-P-C4' energy: -138.571 flat angles P-C4'-P energy: -83.776 tors. eta vs tors. theta energy: -125.766 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1721.541484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.541484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.930818 (E_RNA) where: Base-Base interactions energy: -1162.713 where: short stacking energy: -486.647 Base-Backbone interact. energy: -1.357 local terms energy: -561.860877 where: bonds (distance) C4'-P energy: -117.817 bonds (distance) P-C4' energy: -103.377 flat angles C4'-P-C4' energy: -137.247 flat angles P-C4'-P energy: -68.899 tors. eta vs tors. theta energy: -134.521 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1404.253299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.253299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.868525 (E_RNA) where: Base-Base interactions energy: -919.908 where: short stacking energy: -383.388 Base-Backbone interact. energy: 3.066 local terms energy: -492.026843 where: bonds (distance) C4'-P energy: -94.667 bonds (distance) P-C4' energy: -129.600 flat angles C4'-P-C4' energy: -115.015 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1359.602593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.602593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.013444 (E_RNA) where: Base-Base interactions energy: -869.988 where: short stacking energy: -384.293 Base-Backbone interact. energy: -3.434 local terms energy: -493.591009 where: bonds (distance) C4'-P energy: -100.128 bonds (distance) P-C4' energy: -116.111 flat angles C4'-P-C4' energy: -114.835 flat angles P-C4'-P energy: -65.816 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1243.119898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.119898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.334724 (E_RNA) where: Base-Base interactions energy: -810.130 where: short stacking energy: -337.222 Base-Backbone interact. energy: -3.914 local terms energy: -445.290483 where: bonds (distance) C4'-P energy: -117.845 bonds (distance) P-C4' energy: -105.940 flat angles C4'-P-C4' energy: -96.267 flat angles P-C4'-P energy: -68.175 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 16.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2414.307180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.307180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.548604 (E_RNA) where: Base-Base interactions energy: -1657.287 where: short stacking energy: -690.414 Base-Backbone interact. energy: -4.431 local terms energy: -754.829865 where: bonds (distance) C4'-P energy: -119.176 bonds (distance) P-C4' energy: -156.968 flat angles C4'-P-C4' energy: -154.326 flat angles P-C4'-P energy: -97.959 tors. eta vs tors. theta energy: -226.401 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2329.024710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.024710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.228817 (E_RNA) where: Base-Base interactions energy: -1596.407 where: short stacking energy: -679.995 Base-Backbone interact. energy: -3.768 local terms energy: -743.053695 where: bonds (distance) C4'-P energy: -139.853 bonds (distance) P-C4' energy: -130.938 flat angles C4'-P-C4' energy: -146.020 flat angles P-C4'-P energy: -115.456 tors. eta vs tors. theta energy: -210.787 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2234.342899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.342899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.683038 (E_RNA) where: Base-Base interactions energy: -1542.202 where: short stacking energy: -615.181 Base-Backbone interact. energy: -8.969 local terms energy: -690.512462 where: bonds (distance) C4'-P energy: -129.935 bonds (distance) P-C4' energy: -134.386 flat angles C4'-P-C4' energy: -138.399 flat angles P-C4'-P energy: -95.043 tors. eta vs tors. theta energy: -192.749 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2123.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.237634 (E_RNA) where: Base-Base interactions energy: -1433.749 where: short stacking energy: -595.742 Base-Backbone interact. energy: -6.251 local terms energy: -686.237351 where: bonds (distance) C4'-P energy: -132.705 bonds (distance) P-C4' energy: -116.568 flat angles C4'-P-C4' energy: -149.841 flat angles P-C4'-P energy: -102.501 tors. eta vs tors. theta energy: -184.623 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1884.076535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.076535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.359633 (E_RNA) where: Base-Base interactions energy: -1212.540 where: short stacking energy: -565.704 Base-Backbone interact. energy: 0.901 local terms energy: -677.720759 where: bonds (distance) C4'-P energy: -121.933 bonds (distance) P-C4' energy: -122.962 flat angles C4'-P-C4' energy: -151.240 flat angles P-C4'-P energy: -101.144 tors. eta vs tors. theta energy: -180.442 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1800.120841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.120841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.514530 (E_RNA) where: Base-Base interactions energy: -1183.514 where: short stacking energy: -516.335 Base-Backbone interact. energy: -1.270 local terms energy: -619.730204 where: bonds (distance) C4'-P energy: -133.857 bonds (distance) P-C4' energy: -123.983 flat angles C4'-P-C4' energy: -130.338 flat angles P-C4'-P energy: -92.409 tors. eta vs tors. theta energy: -139.143 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1743.673113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.788408 (E_RNA) where: Base-Base interactions energy: -1156.695 where: short stacking energy: -494.498 Base-Backbone interact. energy: -3.668 local terms energy: -586.426143 where: bonds (distance) C4'-P energy: -113.704 bonds (distance) P-C4' energy: -130.603 flat angles C4'-P-C4' energy: -124.634 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -152.299 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1407.564241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.564241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.419388 (E_RNA) where: Base-Base interactions energy: -851.324 where: short stacking energy: -355.623 Base-Backbone interact. energy: -6.457 local terms energy: -561.638573 where: bonds (distance) C4'-P energy: -121.966 bonds (distance) P-C4' energy: -159.714 flat angles C4'-P-C4' energy: -121.841 flat angles P-C4'-P energy: -73.852 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1390.984179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.307289 (E_RNA) where: Base-Base interactions energy: -895.657 where: short stacking energy: -405.589 Base-Backbone interact. energy: -2.561 local terms energy: -497.088782 where: bonds (distance) C4'-P energy: -106.395 bonds (distance) P-C4' energy: -108.529 flat angles C4'-P-C4' energy: -128.660 flat angles P-C4'-P energy: -69.565 tors. eta vs tors. theta energy: -83.940 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1226.558179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.558179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.539133 (E_RNA) where: Base-Base interactions energy: -813.773 where: short stacking energy: -330.561 Base-Backbone interact. energy: 0.226 local terms energy: -421.992217 where: bonds (distance) C4'-P energy: -108.191 bonds (distance) P-C4' energy: -98.560 flat angles C4'-P-C4' energy: -98.344 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2442.187347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.187347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.358466 (E_RNA) where: Base-Base interactions energy: -1653.396 where: short stacking energy: -688.868 Base-Backbone interact. energy: -2.183 local terms energy: -788.779123 where: bonds (distance) C4'-P energy: -147.387 bonds (distance) P-C4' energy: -138.593 flat angles C4'-P-C4' energy: -166.829 flat angles P-C4'-P energy: -113.464 tors. eta vs tors. theta energy: -222.506 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2342.499069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.499069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.740391 (E_RNA) where: Base-Base interactions energy: -1585.074 where: short stacking energy: -653.804 Base-Backbone interact. energy: -4.116 local terms energy: -764.550299 where: bonds (distance) C4'-P energy: -126.085 bonds (distance) P-C4' energy: -153.879 flat angles C4'-P-C4' energy: -155.988 flat angles P-C4'-P energy: -112.460 tors. eta vs tors. theta energy: -216.138 Dist. restrs. and SS energy: 11.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2238.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.285280 (E_RNA) where: Base-Base interactions energy: -1561.505 where: short stacking energy: -641.098 Base-Backbone interact. energy: -0.712 local terms energy: -680.067409 where: bonds (distance) C4'-P energy: -112.817 bonds (distance) P-C4' energy: -130.714 flat angles C4'-P-C4' energy: -137.255 flat angles P-C4'-P energy: -108.941 tors. eta vs tors. theta energy: -190.341 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2112.699285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.699285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.101671 (E_RNA) where: Base-Base interactions energy: -1444.125 where: short stacking energy: -623.517 Base-Backbone interact. energy: 2.743 local terms energy: -673.720534 where: bonds (distance) C4'-P energy: -141.394 bonds (distance) P-C4' energy: -114.605 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -94.176 tors. eta vs tors. theta energy: -181.264 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1824.667138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.923243 (E_RNA) where: Base-Base interactions energy: -1179.626 where: short stacking energy: -540.808 Base-Backbone interact. energy: -0.807 local terms energy: -649.489374 where: bonds (distance) C4'-P energy: -140.928 bonds (distance) P-C4' energy: -133.410 flat angles C4'-P-C4' energy: -135.924 flat angles P-C4'-P energy: -88.873 tors. eta vs tors. theta energy: -150.354 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1768.272042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.272042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.569692 (E_RNA) where: Base-Base interactions energy: -1158.870 where: short stacking energy: -516.946 Base-Backbone interact. energy: -0.675 local terms energy: -615.024997 where: bonds (distance) C4'-P energy: -121.903 bonds (distance) P-C4' energy: -122.321 flat angles C4'-P-C4' energy: -148.880 flat angles P-C4'-P energy: -85.500 tors. eta vs tors. theta energy: -136.421 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1718.510046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.510046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.810901 (E_RNA) where: Base-Base interactions energy: -1121.451 where: short stacking energy: -488.112 Base-Backbone interact. energy: -1.743 local terms energy: -597.616816 where: bonds (distance) C4'-P energy: -135.226 bonds (distance) P-C4' energy: -119.156 flat angles C4'-P-C4' energy: -121.166 flat angles P-C4'-P energy: -87.180 tors. eta vs tors. theta energy: -134.889 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1472.537001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.529689 (E_RNA) where: Base-Base interactions energy: -963.609 where: short stacking energy: -414.780 Base-Backbone interact. energy: -1.885 local terms energy: -521.036169 where: bonds (distance) C4'-P energy: -121.496 bonds (distance) P-C4' energy: -106.630 flat angles C4'-P-C4' energy: -116.437 flat angles P-C4'-P energy: -77.606 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: 13.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1412.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.537959 (E_RNA) where: Base-Base interactions energy: -921.908 where: short stacking energy: -403.928 Base-Backbone interact. energy: -2.287 local terms energy: -491.343175 where: bonds (distance) C4'-P energy: -123.056 bonds (distance) P-C4' energy: -101.575 flat angles C4'-P-C4' energy: -114.408 flat angles P-C4'-P energy: -67.182 tors. eta vs tors. theta energy: -85.123 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1256.106402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.106402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.981846 (E_RNA) where: Base-Base interactions energy: -836.365 where: short stacking energy: -345.066 Base-Backbone interact. energy: -1.649 local terms energy: -440.967816 where: bonds (distance) C4'-P energy: -102.936 bonds (distance) P-C4' energy: -111.648 flat angles C4'-P-C4' energy: -98.007 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: 22.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2414.071413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.071413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.637604 (E_RNA) where: Base-Base interactions energy: -1656.673 where: short stacking energy: -687.611 Base-Backbone interact. energy: -4.919 local terms energy: -754.045301 where: bonds (distance) C4'-P energy: -143.143 bonds (distance) P-C4' energy: -138.690 flat angles C4'-P-C4' energy: -157.436 flat angles P-C4'-P energy: -104.988 tors. eta vs tors. theta energy: -209.789 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2335.788592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.788592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.313129 (E_RNA) where: Base-Base interactions energy: -1599.834 where: short stacking energy: -693.215 Base-Backbone interact. energy: -3.619 local terms energy: -740.859921 where: bonds (distance) C4'-P energy: -135.406 bonds (distance) P-C4' energy: -134.516 flat angles C4'-P-C4' energy: -155.912 flat angles P-C4'-P energy: -99.306 tors. eta vs tors. theta energy: -215.721 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2260.092678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.092678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.829584 (E_RNA) where: Base-Base interactions energy: -1552.116 where: short stacking energy: -625.380 Base-Backbone interact. energy: 0.271 local terms energy: -711.984686 where: bonds (distance) C4'-P energy: -136.327 bonds (distance) P-C4' energy: -146.734 flat angles C4'-P-C4' energy: -142.404 flat angles P-C4'-P energy: -99.139 tors. eta vs tors. theta energy: -187.380 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2150.271234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.271234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.904775 (E_RNA) where: Base-Base interactions energy: -1456.742 where: short stacking energy: -614.223 Base-Backbone interact. energy: -3.823 local terms energy: -691.340198 where: bonds (distance) C4'-P energy: -129.720 bonds (distance) P-C4' energy: -140.365 flat angles C4'-P-C4' energy: -142.414 flat angles P-C4'-P energy: -86.401 tors. eta vs tors. theta energy: -192.441 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1836.990868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.990868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.885700 (E_RNA) where: Base-Base interactions energy: -1215.140 where: short stacking energy: -533.820 Base-Backbone interact. energy: -2.494 local terms energy: -622.251367 where: bonds (distance) C4'-P energy: -139.258 bonds (distance) P-C4' energy: -109.701 flat angles C4'-P-C4' energy: -138.111 flat angles P-C4'-P energy: -96.344 tors. eta vs tors. theta energy: -138.837 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1761.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.915997 (E_RNA) where: Base-Base interactions energy: -1178.507 where: short stacking energy: -528.534 Base-Backbone interact. energy: -1.816 local terms energy: -585.593453 where: bonds (distance) C4'-P energy: -108.285 bonds (distance) P-C4' energy: -118.798 flat angles C4'-P-C4' energy: -139.152 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: -149.765 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1670.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.799091 (E_RNA) where: Base-Base interactions energy: -1098.677 where: short stacking energy: -476.172 Base-Backbone interact. energy: -2.325 local terms energy: -571.796589 where: bonds (distance) C4'-P energy: -119.667 bonds (distance) P-C4' energy: -109.882 flat angles C4'-P-C4' energy: -133.202 flat angles P-C4'-P energy: -88.300 tors. eta vs tors. theta energy: -120.747 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1446.796396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.796396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.316080 (E_RNA) where: Base-Base interactions energy: -928.634 where: short stacking energy: -400.225 Base-Backbone interact. energy: 2.870 local terms energy: -530.551875 where: bonds (distance) C4'-P energy: -121.443 bonds (distance) P-C4' energy: -138.495 flat angles C4'-P-C4' energy: -101.247 flat angles P-C4'-P energy: -78.287 tors. eta vs tors. theta energy: -91.079 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1366.585174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.585174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.415564 (E_RNA) where: Base-Base interactions energy: -888.039 where: short stacking energy: -407.047 Base-Backbone interact. energy: -4.149 local terms energy: -497.227967 where: bonds (distance) C4'-P energy: -99.662 bonds (distance) P-C4' energy: -109.862 flat angles C4'-P-C4' energy: -114.966 flat angles P-C4'-P energy: -81.974 tors. eta vs tors. theta energy: -90.764 Dist. restrs. and SS energy: 22.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1203.136612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.136612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.923425 (E_RNA) where: Base-Base interactions energy: -741.846 where: short stacking energy: -310.903 Base-Backbone interact. energy: 4.034 local terms energy: -484.110568 where: bonds (distance) C4'-P energy: -109.605 bonds (distance) P-C4' energy: -125.026 flat angles C4'-P-C4' energy: -94.438 flat angles P-C4'-P energy: -71.900 tors. eta vs tors. theta energy: -83.142 Dist. restrs. and SS energy: 18.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2421.009578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.009578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.688029 (E_RNA) where: Base-Base interactions energy: -1646.825 where: short stacking energy: -688.130 Base-Backbone interact. energy: -4.554 local terms energy: -771.308766 where: bonds (distance) C4'-P energy: -133.256 bonds (distance) P-C4' energy: -137.903 flat angles C4'-P-C4' energy: -163.156 flat angles P-C4'-P energy: -114.556 tors. eta vs tors. theta energy: -222.438 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2367.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.452854 (E_RNA) where: Base-Base interactions energy: -1600.766 where: short stacking energy: -664.950 Base-Backbone interact. energy: 4.146 local terms energy: -780.832974 where: bonds (distance) C4'-P energy: -147.500 bonds (distance) P-C4' energy: -148.704 flat angles C4'-P-C4' energy: -162.271 flat angles P-C4'-P energy: -98.615 tors. eta vs tors. theta energy: -223.742 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2303.305760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.305760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.678205 (E_RNA) where: Base-Base interactions energy: -1607.505 where: short stacking energy: -641.004 Base-Backbone interact. energy: -6.852 local terms energy: -691.321674 where: bonds (distance) C4'-P energy: -122.156 bonds (distance) P-C4' energy: -125.077 flat angles C4'-P-C4' energy: -151.253 flat angles P-C4'-P energy: -92.320 tors. eta vs tors. theta energy: -200.515 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2084.309173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.309173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.132756 (E_RNA) where: Base-Base interactions energy: -1433.493 where: short stacking energy: -609.585 Base-Backbone interact. energy: -1.679 local terms energy: -650.960489 where: bonds (distance) C4'-P energy: -124.242 bonds (distance) P-C4' energy: -121.872 flat angles C4'-P-C4' energy: -154.501 flat angles P-C4'-P energy: -69.460 tors. eta vs tors. theta energy: -180.885 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1864.085639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.085639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.812266 (E_RNA) where: Base-Base interactions energy: -1198.259 where: short stacking energy: -512.009 Base-Backbone interact. energy: -0.894 local terms energy: -667.659074 where: bonds (distance) C4'-P energy: -133.787 bonds (distance) P-C4' energy: -137.982 flat angles C4'-P-C4' energy: -144.193 flat angles P-C4'-P energy: -92.924 tors. eta vs tors. theta energy: -158.774 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1844.133858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.133858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.985360 (E_RNA) where: Base-Base interactions energy: -1248.174 where: short stacking energy: -563.395 Base-Backbone interact. energy: -0.086 local terms energy: -600.725830 where: bonds (distance) C4'-P energy: -117.307 bonds (distance) P-C4' energy: -119.022 flat angles C4'-P-C4' energy: -128.040 flat angles P-C4'-P energy: -82.119 tors. eta vs tors. theta energy: -154.237 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1693.447347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.447347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.342633 (E_RNA) where: Base-Base interactions energy: -1120.824 where: short stacking energy: -483.542 Base-Backbone interact. energy: -0.386 local terms energy: -576.132626 where: bonds (distance) C4'-P energy: -112.012 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -130.581 flat angles P-C4'-P energy: -66.114 tors. eta vs tors. theta energy: -144.162 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1467.200933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.200933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.526807 (E_RNA) where: Base-Base interactions energy: -965.920 where: short stacking energy: -398.047 Base-Backbone interact. energy: -0.576 local terms energy: -506.030352 where: bonds (distance) C4'-P energy: -122.194 bonds (distance) P-C4' energy: -99.393 flat angles C4'-P-C4' energy: -116.818 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -98.031 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1380.720709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.720709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.095542 (E_RNA) where: Base-Base interactions energy: -893.142 where: short stacking energy: -382.089 Base-Backbone interact. energy: -4.124 local terms energy: -492.830036 where: bonds (distance) C4'-P energy: -113.144 bonds (distance) P-C4' energy: -114.220 flat angles C4'-P-C4' energy: -117.964 flat angles P-C4'-P energy: -61.647 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1294.162535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.162535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.091461 (E_RNA) where: Base-Base interactions energy: -832.038 where: short stacking energy: -366.828 Base-Backbone interact. energy: -1.369 local terms energy: -471.684038 where: bonds (distance) C4'-P energy: -97.546 bonds (distance) P-C4' energy: -114.544 flat angles C4'-P-C4' energy: -103.118 flat angles P-C4'-P energy: -70.381 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2396.226866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.226866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.030952 (E_RNA) where: Base-Base interactions energy: -1628.421 where: short stacking energy: -709.669 Base-Backbone interact. energy: -0.765 local terms energy: -776.845021 where: bonds (distance) C4'-P energy: -123.956 bonds (distance) P-C4' energy: -138.751 flat angles C4'-P-C4' energy: -168.115 flat angles P-C4'-P energy: -117.036 tors. eta vs tors. theta energy: -228.987 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2395.280437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.280437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.133293 (E_RNA) where: Base-Base interactions energy: -1640.102 where: short stacking energy: -680.501 Base-Backbone interact. energy: -1.190 local terms energy: -756.840580 where: bonds (distance) C4'-P energy: -144.040 bonds (distance) P-C4' energy: -131.844 flat angles C4'-P-C4' energy: -162.317 flat angles P-C4'-P energy: -94.258 tors. eta vs tors. theta energy: -224.383 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2311.038092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.038092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.640200 (E_RNA) where: Base-Base interactions energy: -1582.234 where: short stacking energy: -672.838 Base-Backbone interact. energy: -10.016 local terms energy: -723.390802 where: bonds (distance) C4'-P energy: -127.849 bonds (distance) P-C4' energy: -140.013 flat angles C4'-P-C4' energy: -154.273 flat angles P-C4'-P energy: -100.306 tors. eta vs tors. theta energy: -200.950 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2113.659046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.659046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.215630 (E_RNA) where: Base-Base interactions energy: -1435.130 where: short stacking energy: -610.812 Base-Backbone interact. energy: -5.043 local terms energy: -678.042727 where: bonds (distance) C4'-P energy: -115.931 bonds (distance) P-C4' energy: -130.516 flat angles C4'-P-C4' energy: -152.889 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -183.178 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1932.857298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.857298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.449991 (E_RNA) where: Base-Base interactions energy: -1298.642 where: short stacking energy: -580.617 Base-Backbone interact. energy: 1.244 local terms energy: -638.052389 where: bonds (distance) C4'-P energy: -99.718 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -157.895 flat angles P-C4'-P energy: -94.988 tors. eta vs tors. theta energy: -163.968 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1796.507667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.507667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.333975 (E_RNA) where: Base-Base interactions energy: -1194.225 where: short stacking energy: -554.234 Base-Backbone interact. energy: -1.503 local terms energy: -605.606359 where: bonds (distance) C4'-P energy: -110.629 bonds (distance) P-C4' energy: -118.335 flat angles C4'-P-C4' energy: -141.555 flat angles P-C4'-P energy: -86.503 tors. eta vs tors. theta energy: -148.585 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1720.153535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.153535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.610832 (E_RNA) where: Base-Base interactions energy: -1142.574 where: short stacking energy: -460.206 Base-Backbone interact. energy: 0.938 local terms energy: -580.975300 where: bonds (distance) C4'-P energy: -115.999 bonds (distance) P-C4' energy: -137.319 flat angles C4'-P-C4' energy: -120.516 flat angles P-C4'-P energy: -77.756 tors. eta vs tors. theta energy: -129.386 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1501.207571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.207571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.325212 (E_RNA) where: Base-Base interactions energy: -1002.239 where: short stacking energy: -433.648 Base-Backbone interact. energy: 0.931 local terms energy: -503.017125 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -104.154 flat angles C4'-P-C4' energy: -133.281 flat angles P-C4'-P energy: -72.343 tors. eta vs tors. theta energy: -108.856 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1366.222268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.222268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.257950 (E_RNA) where: Base-Base interactions energy: -876.965 where: short stacking energy: -378.991 Base-Backbone interact. energy: 3.007 local terms energy: -502.300486 where: bonds (distance) C4'-P energy: -103.126 bonds (distance) P-C4' energy: -103.892 flat angles C4'-P-C4' energy: -125.485 flat angles P-C4'-P energy: -79.941 tors. eta vs tors. theta energy: -89.857 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1257.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.060948 (E_RNA) where: Base-Base interactions energy: -786.927 where: short stacking energy: -339.442 Base-Backbone interact. energy: -3.355 local terms energy: -483.779177 where: bonds (distance) C4'-P energy: -102.025 bonds (distance) P-C4' energy: -114.230 flat angles C4'-P-C4' energy: -113.854 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: 16.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2405.543821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.543821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.968663 (E_RNA) where: Base-Base interactions energy: -1647.479 where: short stacking energy: -719.045 Base-Backbone interact. energy: 0.982 local terms energy: -767.472207 where: bonds (distance) C4'-P energy: -144.496 bonds (distance) P-C4' energy: -136.306 flat angles C4'-P-C4' energy: -153.455 flat angles P-C4'-P energy: -101.194 tors. eta vs tors. theta energy: -232.021 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2398.343427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.343427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.743410 (E_RNA) where: Base-Base interactions energy: -1642.506 where: short stacking energy: -657.497 Base-Backbone interact. energy: -2.321 local terms energy: -755.916527 where: bonds (distance) C4'-P energy: -135.085 bonds (distance) P-C4' energy: -131.869 flat angles C4'-P-C4' energy: -160.532 flat angles P-C4'-P energy: -104.195 tors. eta vs tors. theta energy: -224.236 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2274.022120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.022120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.996565 (E_RNA) where: Base-Base interactions energy: -1573.572 where: short stacking energy: -650.714 Base-Backbone interact. energy: -9.976 local terms energy: -701.449181 where: bonds (distance) C4'-P energy: -130.666 bonds (distance) P-C4' energy: -119.972 flat angles C4'-P-C4' energy: -148.464 flat angles P-C4'-P energy: -107.876 tors. eta vs tors. theta energy: -194.472 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2078.593187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.593187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.679798 (E_RNA) where: Base-Base interactions energy: -1388.914 where: short stacking energy: -609.502 Base-Backbone interact. energy: -4.778 local terms energy: -686.988059 where: bonds (distance) C4'-P energy: -123.721 bonds (distance) P-C4' energy: -127.259 flat angles C4'-P-C4' energy: -154.385 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -181.889 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1937.912076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.912076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.513177 (E_RNA) where: Base-Base interactions energy: -1302.108 where: short stacking energy: -538.185 Base-Backbone interact. energy: -6.238 local terms energy: -631.168039 where: bonds (distance) C4'-P energy: -133.478 bonds (distance) P-C4' energy: -123.083 flat angles C4'-P-C4' energy: -125.374 flat angles P-C4'-P energy: -96.570 tors. eta vs tors. theta energy: -152.665 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1768.323307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.323307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.821937 (E_RNA) where: Base-Base interactions energy: -1188.488 where: short stacking energy: -497.747 Base-Backbone interact. energy: -1.796 local terms energy: -585.537860 where: bonds (distance) C4'-P energy: -120.396 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -70.748 tors. eta vs tors. theta energy: -133.757 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1636.496811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.445734 (E_RNA) where: Base-Base interactions energy: -1078.949 where: short stacking energy: -472.547 Base-Backbone interact. energy: -1.897 local terms energy: -558.599732 where: bonds (distance) C4'-P energy: -103.025 bonds (distance) P-C4' energy: -127.351 flat angles C4'-P-C4' energy: -115.298 flat angles P-C4'-P energy: -96.617 tors. eta vs tors. theta energy: -116.309 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1526.431601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.720284 (E_RNA) where: Base-Base interactions energy: -986.357 where: short stacking energy: -419.238 Base-Backbone interact. energy: -2.154 local terms energy: -541.208648 where: bonds (distance) C4'-P energy: -98.848 bonds (distance) P-C4' energy: -114.632 flat angles C4'-P-C4' energy: -144.279 flat angles P-C4'-P energy: -75.896 tors. eta vs tors. theta energy: -107.553 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1376.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.881080 (E_RNA) where: Base-Base interactions energy: -907.768 where: short stacking energy: -370.582 Base-Backbone interact. energy: -2.884 local terms energy: -471.229073 where: bonds (distance) C4'-P energy: -99.798 bonds (distance) P-C4' energy: -118.768 flat angles C4'-P-C4' energy: -104.745 flat angles P-C4'-P energy: -68.294 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1305.086210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.086210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.235755 (E_RNA) where: Base-Base interactions energy: -873.451 where: short stacking energy: -366.114 Base-Backbone interact. energy: 2.741 local terms energy: -439.525994 where: bonds (distance) C4'-P energy: -92.297 bonds (distance) P-C4' energy: -117.075 flat angles C4'-P-C4' energy: -96.106 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2447.192503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.095385 (E_RNA) where: Base-Base interactions energy: -1699.463 where: short stacking energy: -689.226 Base-Backbone interact. energy: -0.312 local terms energy: -753.320450 where: bonds (distance) C4'-P energy: -128.472 bonds (distance) P-C4' energy: -122.017 flat angles C4'-P-C4' energy: -163.048 flat angles P-C4'-P energy: -113.730 tors. eta vs tors. theta energy: -226.053 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2323.603652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.603652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.438458 (E_RNA) where: Base-Base interactions energy: -1565.934 where: short stacking energy: -699.899 Base-Backbone interact. energy: -0.955 local terms energy: -765.548881 where: bonds (distance) C4'-P energy: -154.509 bonds (distance) P-C4' energy: -134.822 flat angles C4'-P-C4' energy: -151.702 flat angles P-C4'-P energy: -108.967 tors. eta vs tors. theta energy: -215.547 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2277.801279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.801279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.168984 (E_RNA) where: Base-Base interactions energy: -1578.300 where: short stacking energy: -635.879 Base-Backbone interact. energy: -4.536 local terms energy: -698.333514 where: bonds (distance) C4'-P energy: -136.356 bonds (distance) P-C4' energy: -111.906 flat angles C4'-P-C4' energy: -141.569 flat angles P-C4'-P energy: -101.446 tors. eta vs tors. theta energy: -207.058 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2126.392510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.392510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.770325 (E_RNA) where: Base-Base interactions energy: -1427.894 where: short stacking energy: -618.186 Base-Backbone interact. energy: -3.374 local terms energy: -696.502308 where: bonds (distance) C4'-P energy: -121.937 bonds (distance) P-C4' energy: -141.862 flat angles C4'-P-C4' energy: -142.667 flat angles P-C4'-P energy: -96.149 tors. eta vs tors. theta energy: -193.887 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1962.728400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.728400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.361843 (E_RNA) where: Base-Base interactions energy: -1323.742 where: short stacking energy: -566.686 Base-Backbone interact. energy: -1.240 local terms energy: -639.380195 where: bonds (distance) C4'-P energy: -117.988 bonds (distance) P-C4' energy: -116.920 flat angles C4'-P-C4' energy: -144.158 flat angles P-C4'-P energy: -95.819 tors. eta vs tors. theta energy: -164.495 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1809.431933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.431933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.575280 (E_RNA) where: Base-Base interactions energy: -1217.257 where: short stacking energy: -511.945 Base-Backbone interact. energy: -4.541 local terms energy: -596.776791 where: bonds (distance) C4'-P energy: -119.897 bonds (distance) P-C4' energy: -120.106 flat angles C4'-P-C4' energy: -122.494 flat angles P-C4'-P energy: -87.770 tors. eta vs tors. theta energy: -146.509 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1592.479415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.479415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.595374 (E_RNA) where: Base-Base interactions energy: -1071.490 where: short stacking energy: -446.846 Base-Backbone interact. energy: 6.257 local terms energy: -535.362208 where: bonds (distance) C4'-P energy: -129.776 bonds (distance) P-C4' energy: -94.390 flat angles C4'-P-C4' energy: -139.379 flat angles P-C4'-P energy: -69.141 tors. eta vs tors. theta energy: -102.676 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1460.960616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.960616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.471474 (E_RNA) where: Base-Base interactions energy: -942.191 where: short stacking energy: -424.354 Base-Backbone interact. energy: -3.123 local terms energy: -523.157491 where: bonds (distance) C4'-P energy: -115.122 bonds (distance) P-C4' energy: -119.161 flat angles C4'-P-C4' energy: -112.865 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -111.060 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1374.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.015014 (E_RNA) where: Base-Base interactions energy: -900.064 where: short stacking energy: -380.062 Base-Backbone interact. energy: 1.958 local terms energy: -484.909217 where: bonds (distance) C4'-P energy: -113.249 bonds (distance) P-C4' energy: -108.466 flat angles C4'-P-C4' energy: -121.180 flat angles P-C4'-P energy: -62.240 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1246.894581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.894581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.121564 (E_RNA) where: Base-Base interactions energy: -800.457 where: short stacking energy: -321.938 Base-Backbone interact. energy: 1.597 local terms energy: -456.261617 where: bonds (distance) C4'-P energy: -109.875 bonds (distance) P-C4' energy: -108.989 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -81.787 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2467.481373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.481373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.515971 (E_RNA) where: Base-Base interactions energy: -1693.088 where: short stacking energy: -701.758 Base-Backbone interact. energy: -6.486 local terms energy: -774.941938 where: bonds (distance) C4'-P energy: -137.992 bonds (distance) P-C4' energy: -151.817 flat angles C4'-P-C4' energy: -152.060 flat angles P-C4'-P energy: -111.855 tors. eta vs tors. theta energy: -221.218 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2321.042369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.042369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.315330 (E_RNA) where: Base-Base interactions energy: -1584.746 where: short stacking energy: -672.469 Base-Backbone interact. energy: -2.200 local terms energy: -743.369306 where: bonds (distance) C4'-P energy: -135.077 bonds (distance) P-C4' energy: -136.749 flat angles C4'-P-C4' energy: -147.816 flat angles P-C4'-P energy: -116.891 tors. eta vs tors. theta energy: -206.836 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2306.688357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.688357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.942218 (E_RNA) where: Base-Base interactions energy: -1580.223 where: short stacking energy: -630.479 Base-Backbone interact. energy: -6.770 local terms energy: -721.949468 where: bonds (distance) C4'-P energy: -121.695 bonds (distance) P-C4' energy: -139.265 flat angles C4'-P-C4' energy: -154.567 flat angles P-C4'-P energy: -103.251 tors. eta vs tors. theta energy: -203.170 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2119.907956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.907956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.606633 (E_RNA) where: Base-Base interactions energy: -1442.982 where: short stacking energy: -638.697 Base-Backbone interact. energy: 2.237 local terms energy: -680.862174 where: bonds (distance) C4'-P energy: -139.881 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -139.643 flat angles P-C4'-P energy: -83.795 tors. eta vs tors. theta energy: -195.028 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1926.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.739989 (E_RNA) where: Base-Base interactions energy: -1276.355 where: short stacking energy: -549.133 Base-Backbone interact. energy: -2.624 local terms energy: -648.760305 where: bonds (distance) C4'-P energy: -110.833 bonds (distance) P-C4' energy: -134.538 flat angles C4'-P-C4' energy: -144.926 flat angles P-C4'-P energy: -91.853 tors. eta vs tors. theta energy: -166.611 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1841.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.728387 (E_RNA) where: Base-Base interactions energy: -1193.618 where: short stacking energy: -511.259 Base-Backbone interact. energy: -1.831 local terms energy: -651.279372 where: bonds (distance) C4'-P energy: -124.458 bonds (distance) P-C4' energy: -123.402 flat angles C4'-P-C4' energy: -151.279 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -149.080 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1672.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.445770 (E_RNA) where: Base-Base interactions energy: -1114.566 where: short stacking energy: -476.546 Base-Backbone interact. energy: -2.798 local terms energy: -558.082020 where: bonds (distance) C4'-P energy: -106.278 bonds (distance) P-C4' energy: -125.945 flat angles C4'-P-C4' energy: -125.921 flat angles P-C4'-P energy: -73.681 tors. eta vs tors. theta energy: -126.256 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1503.672953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.672953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.203574 (E_RNA) where: Base-Base interactions energy: -961.046 where: short stacking energy: -417.763 Base-Backbone interact. energy: -4.686 local terms energy: -544.472181 where: bonds (distance) C4'-P energy: -106.498 bonds (distance) P-C4' energy: -133.882 flat angles C4'-P-C4' energy: -134.804 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -104.035 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1346.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.343354 (E_RNA) where: Base-Base interactions energy: -872.647 where: short stacking energy: -344.872 Base-Backbone interact. energy: 2.414 local terms energy: -484.111118 where: bonds (distance) C4'-P energy: -106.076 bonds (distance) P-C4' energy: -117.498 flat angles C4'-P-C4' energy: -115.973 flat angles P-C4'-P energy: -66.761 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1244.251902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.251902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.036745 (E_RNA) where: Base-Base interactions energy: -805.941 where: short stacking energy: -304.157 Base-Backbone interact. energy: 5.818 local terms energy: -453.913446 where: bonds (distance) C4'-P energy: -109.866 bonds (distance) P-C4' energy: -110.197 flat angles C4'-P-C4' energy: -102.852 flat angles P-C4'-P energy: -73.244 tors. eta vs tors. theta energy: -57.754 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2459.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.355806 (E_RNA) where: Base-Base interactions energy: -1697.604 where: short stacking energy: -706.305 Base-Backbone interact. energy: -6.370 local terms energy: -760.381726 where: bonds (distance) C4'-P energy: -130.249 bonds (distance) P-C4' energy: -138.348 flat angles C4'-P-C4' energy: -156.451 flat angles P-C4'-P energy: -109.523 tors. eta vs tors. theta energy: -225.811 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2301.851249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.851249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.941236 (E_RNA) where: Base-Base interactions energy: -1577.335 where: short stacking energy: -672.656 Base-Backbone interact. energy: -4.065 local terms energy: -729.540466 where: bonds (distance) C4'-P energy: -123.219 bonds (distance) P-C4' energy: -136.121 flat angles C4'-P-C4' energy: -155.294 flat angles P-C4'-P energy: -107.154 tors. eta vs tors. theta energy: -207.753 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2280.473408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.473408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.314524 (E_RNA) where: Base-Base interactions energy: -1568.974 where: short stacking energy: -635.750 Base-Backbone interact. energy: -6.459 local terms energy: -706.881684 where: bonds (distance) C4'-P energy: -121.597 bonds (distance) P-C4' energy: -142.799 flat angles C4'-P-C4' energy: -145.703 flat angles P-C4'-P energy: -98.998 tors. eta vs tors. theta energy: -197.784 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2090.075862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.075862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.538962 (E_RNA) where: Base-Base interactions energy: -1379.620 where: short stacking energy: -598.180 Base-Backbone interact. energy: -4.650 local terms energy: -708.268777 where: bonds (distance) C4'-P energy: -133.239 bonds (distance) P-C4' energy: -143.598 flat angles C4'-P-C4' energy: -143.461 flat angles P-C4'-P energy: -96.880 tors. eta vs tors. theta energy: -191.091 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1942.557088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.557088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.635199 (E_RNA) where: Base-Base interactions energy: -1307.977 where: short stacking energy: -526.782 Base-Backbone interact. energy: 0.217 local terms energy: -639.875594 where: bonds (distance) C4'-P energy: -122.638 bonds (distance) P-C4' energy: -127.576 flat angles C4'-P-C4' energy: -145.362 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -154.952 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1859.232232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.232232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.829193 (E_RNA) where: Base-Base interactions energy: -1236.528 where: short stacking energy: -510.914 Base-Backbone interact. energy: -4.722 local terms energy: -623.578468 where: bonds (distance) C4'-P energy: -122.674 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -127.200 flat angles P-C4'-P energy: -96.272 tors. eta vs tors. theta energy: -140.430 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1622.635358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.635358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.889228 (E_RNA) where: Base-Base interactions energy: -1062.415 where: short stacking energy: -451.054 Base-Backbone interact. energy: 4.495 local terms energy: -570.969409 where: bonds (distance) C4'-P energy: -118.820 bonds (distance) P-C4' energy: -116.867 flat angles C4'-P-C4' energy: -129.516 flat angles P-C4'-P energy: -86.540 tors. eta vs tors. theta energy: -119.227 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1464.075143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.075143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.013839 (E_RNA) where: Base-Base interactions energy: -926.682 where: short stacking energy: -419.532 Base-Backbone interact. energy: 0.131 local terms energy: -545.462296 where: bonds (distance) C4'-P energy: -116.868 bonds (distance) P-C4' energy: -137.221 flat angles C4'-P-C4' energy: -116.187 flat angles P-C4'-P energy: -73.303 tors. eta vs tors. theta energy: -101.884 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1359.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.209525 (E_RNA) where: Base-Base interactions energy: -881.118 where: short stacking energy: -359.921 Base-Backbone interact. energy: -1.431 local terms energy: -486.659893 where: bonds (distance) C4'-P energy: -117.227 bonds (distance) P-C4' energy: -125.202 flat angles C4'-P-C4' energy: -116.402 flat angles P-C4'-P energy: -61.951 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1261.575459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.575459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.337488 (E_RNA) where: Base-Base interactions energy: -810.873 where: short stacking energy: -333.063 Base-Backbone interact. energy: 9.911 local terms energy: -468.375886 where: bonds (distance) C4'-P energy: -115.448 bonds (distance) P-C4' energy: -117.132 flat angles C4'-P-C4' energy: -103.243 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2463.111920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.111920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.472189 (E_RNA) where: Base-Base interactions energy: -1683.273 where: short stacking energy: -696.826 Base-Backbone interact. energy: -6.723 local terms energy: -777.477047 where: bonds (distance) C4'-P energy: -141.584 bonds (distance) P-C4' energy: -149.430 flat angles C4'-P-C4' energy: -154.074 flat angles P-C4'-P energy: -105.050 tors. eta vs tors. theta energy: -227.340 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2316.636091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.636091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.527634 (E_RNA) where: Base-Base interactions energy: -1570.519 where: short stacking energy: -675.663 Base-Backbone interact. energy: -2.660 local terms energy: -752.348174 where: bonds (distance) C4'-P energy: -140.000 bonds (distance) P-C4' energy: -135.827 flat angles C4'-P-C4' energy: -167.507 flat angles P-C4'-P energy: -101.733 tors. eta vs tors. theta energy: -207.280 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2259.386386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.386386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.843159 (E_RNA) where: Base-Base interactions energy: -1541.836 where: short stacking energy: -624.336 Base-Backbone interact. energy: -5.819 local terms energy: -715.188025 where: bonds (distance) C4'-P energy: -142.609 bonds (distance) P-C4' energy: -133.291 flat angles C4'-P-C4' energy: -147.859 flat angles P-C4'-P energy: -91.259 tors. eta vs tors. theta energy: -200.169 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2104.674702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.674702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.667217 (E_RNA) where: Base-Base interactions energy: -1429.938 where: short stacking energy: -630.202 Base-Backbone interact. energy: -2.091 local terms energy: -674.637882 where: bonds (distance) C4'-P energy: -118.508 bonds (distance) P-C4' energy: -131.516 flat angles C4'-P-C4' energy: -140.640 flat angles P-C4'-P energy: -93.190 tors. eta vs tors. theta energy: -190.784 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1939.530231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.530231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.672448 (E_RNA) where: Base-Base interactions energy: -1289.375 where: short stacking energy: -554.253 Base-Backbone interact. energy: -1.117 local terms energy: -659.180554 where: bonds (distance) C4'-P energy: -133.470 bonds (distance) P-C4' energy: -117.726 flat angles C4'-P-C4' energy: -140.926 flat angles P-C4'-P energy: -95.939 tors. eta vs tors. theta energy: -171.119 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1844.588307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.588307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.641998 (E_RNA) where: Base-Base interactions energy: -1276.642 where: short stacking energy: -547.216 Base-Backbone interact. energy: 7.680 local terms energy: -580.680541 where: bonds (distance) C4'-P energy: -121.844 bonds (distance) P-C4' energy: -111.773 flat angles C4'-P-C4' energy: -128.235 flat angles P-C4'-P energy: -78.242 tors. eta vs tors. theta energy: -140.587 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1666.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.622384 (E_RNA) where: Base-Base interactions energy: -1108.360 where: short stacking energy: -461.137 Base-Backbone interact. energy: -1.111 local terms energy: -561.151438 where: bonds (distance) C4'-P energy: -106.720 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -123.477 flat angles P-C4'-P energy: -89.235 tors. eta vs tors. theta energy: -126.653 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1495.493775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.812687 (E_RNA) where: Base-Base interactions energy: -933.990 where: short stacking energy: -429.063 Base-Backbone interact. energy: 0.144 local terms energy: -566.966594 where: bonds (distance) C4'-P energy: -95.113 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -150.393 flat angles P-C4'-P energy: -80.817 tors. eta vs tors. theta energy: -124.163 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1346.859844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.859844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.614405 (E_RNA) where: Base-Base interactions energy: -878.115 where: short stacking energy: -348.746 Base-Backbone interact. energy: -1.381 local terms energy: -470.118393 where: bonds (distance) C4'-P energy: -119.294 bonds (distance) P-C4' energy: -111.023 flat angles C4'-P-C4' energy: -111.739 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1248.467533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.467533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.597845 (E_RNA) where: Base-Base interactions energy: -826.139 where: short stacking energy: -327.237 Base-Backbone interact. energy: -2.070 local terms energy: -434.389146 where: bonds (distance) C4'-P energy: -86.056 bonds (distance) P-C4' energy: -110.228 flat angles C4'-P-C4' energy: -99.343 flat angles P-C4'-P energy: -71.364 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 14.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2453.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.637141 (E_RNA) where: Base-Base interactions energy: -1686.869 where: short stacking energy: -719.345 Base-Backbone interact. energy: -4.471 local terms energy: -765.297839 where: bonds (distance) C4'-P energy: -136.232 bonds (distance) P-C4' energy: -139.771 flat angles C4'-P-C4' energy: -154.581 flat angles P-C4'-P energy: -109.235 tors. eta vs tors. theta energy: -225.478 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2323.412864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.412864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.583030 (E_RNA) where: Base-Base interactions energy: -1597.011 where: short stacking energy: -692.952 Base-Backbone interact. energy: -2.969 local terms energy: -734.602803 where: bonds (distance) C4'-P energy: -130.876 bonds (distance) P-C4' energy: -137.034 flat angles C4'-P-C4' energy: -145.295 flat angles P-C4'-P energy: -107.892 tors. eta vs tors. theta energy: -213.506 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2277.011314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.011314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.169425 (E_RNA) where: Base-Base interactions energy: -1576.299 where: short stacking energy: -659.082 Base-Backbone interact. energy: -1.392 local terms energy: -702.478204 where: bonds (distance) C4'-P energy: -128.837 bonds (distance) P-C4' energy: -131.924 flat angles C4'-P-C4' energy: -150.089 flat angles P-C4'-P energy: -75.424 tors. eta vs tors. theta energy: -216.205 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2081.946397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.946397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.160939 (E_RNA) where: Base-Base interactions energy: -1409.995 where: short stacking energy: -620.872 Base-Backbone interact. energy: -5.099 local terms energy: -669.066554 where: bonds (distance) C4'-P energy: -127.236 bonds (distance) P-C4' energy: -126.043 flat angles C4'-P-C4' energy: -137.303 flat angles P-C4'-P energy: -99.713 tors. eta vs tors. theta energy: -178.772 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1910.686611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.430953 (E_RNA) where: Base-Base interactions energy: -1275.819 where: short stacking energy: -562.866 Base-Backbone interact. energy: -0.856 local terms energy: -638.756227 where: bonds (distance) C4'-P energy: -112.828 bonds (distance) P-C4' energy: -129.764 flat angles C4'-P-C4' energy: -146.848 flat angles P-C4'-P energy: -79.523 tors. eta vs tors. theta energy: -169.793 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1818.322255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.322255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.080571 (E_RNA) where: Base-Base interactions energy: -1241.909 where: short stacking energy: -506.106 Base-Backbone interact. energy: -1.029 local terms energy: -578.142327 where: bonds (distance) C4'-P energy: -120.863 bonds (distance) P-C4' energy: -120.557 flat angles C4'-P-C4' energy: -116.213 flat angles P-C4'-P energy: -73.978 tors. eta vs tors. theta energy: -146.531 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1687.652163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.652163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.829934 (E_RNA) where: Base-Base interactions energy: -1108.656 where: short stacking energy: -461.757 Base-Backbone interact. energy: -0.186 local terms energy: -582.988579 where: bonds (distance) C4'-P energy: -123.443 bonds (distance) P-C4' energy: -132.289 flat angles C4'-P-C4' energy: -127.130 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -117.657 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1492.721970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.721970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.191566 (E_RNA) where: Base-Base interactions energy: -933.504 where: short stacking energy: -403.901 Base-Backbone interact. energy: 4.835 local terms energy: -576.522264 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -118.325 flat angles C4'-P-C4' energy: -129.506 flat angles P-C4'-P energy: -93.726 tors. eta vs tors. theta energy: -114.805 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1386.629203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.629203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.338937 (E_RNA) where: Base-Base interactions energy: -902.797 where: short stacking energy: -356.098 Base-Backbone interact. energy: -2.305 local terms energy: -484.236304 where: bonds (distance) C4'-P energy: -132.715 bonds (distance) P-C4' energy: -113.009 flat angles C4'-P-C4' energy: -126.136 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1273.200006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.200006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.842989 (E_RNA) where: Base-Base interactions energy: -823.741 where: short stacking energy: -344.932 Base-Backbone interact. energy: 6.654 local terms energy: -469.756378 where: bonds (distance) C4'-P energy: -109.299 bonds (distance) P-C4' energy: -111.003 flat angles C4'-P-C4' energy: -103.485 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2434.856110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.856110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.134776 (E_RNA) where: Base-Base interactions energy: -1692.191 where: short stacking energy: -730.184 Base-Backbone interact. energy: -2.170 local terms energy: -745.774133 where: bonds (distance) C4'-P energy: -135.896 bonds (distance) P-C4' energy: -145.362 flat angles C4'-P-C4' energy: -149.335 flat angles P-C4'-P energy: -86.276 tors. eta vs tors. theta energy: -228.905 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2292.022162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.022162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.753180 (E_RNA) where: Base-Base interactions energy: -1558.024 where: short stacking energy: -654.314 Base-Backbone interact. energy: -1.027 local terms energy: -742.702457 where: bonds (distance) C4'-P energy: -129.818 bonds (distance) P-C4' energy: -145.345 flat angles C4'-P-C4' energy: -159.780 flat angles P-C4'-P energy: -104.507 tors. eta vs tors. theta energy: -203.252 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2265.702509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.702509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.399681 (E_RNA) where: Base-Base interactions energy: -1551.945 where: short stacking energy: -641.199 Base-Backbone interact. energy: -4.232 local terms energy: -712.222661 where: bonds (distance) C4'-P energy: -135.110 bonds (distance) P-C4' energy: -124.987 flat angles C4'-P-C4' energy: -159.233 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -200.425 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2077.305311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.305311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.136348 (E_RNA) where: Base-Base interactions energy: -1394.833 where: short stacking energy: -604.214 Base-Backbone interact. energy: -4.167 local terms energy: -680.136525 where: bonds (distance) C4'-P energy: -117.627 bonds (distance) P-C4' energy: -145.466 flat angles C4'-P-C4' energy: -140.783 flat angles P-C4'-P energy: -88.005 tors. eta vs tors. theta energy: -188.255 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1873.075749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.075749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.935455 (E_RNA) where: Base-Base interactions energy: -1255.650 where: short stacking energy: -540.116 Base-Backbone interact. energy: 1.435 local terms energy: -623.719792 where: bonds (distance) C4'-P energy: -131.328 bonds (distance) P-C4' energy: -131.107 flat angles C4'-P-C4' energy: -141.236 flat angles P-C4'-P energy: -73.121 tors. eta vs tors. theta energy: -146.928 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1845.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.222428 (E_RNA) where: Base-Base interactions energy: -1228.124 where: short stacking energy: -550.352 Base-Backbone interact. energy: -3.717 local terms energy: -620.381402 where: bonds (distance) C4'-P energy: -118.319 bonds (distance) P-C4' energy: -120.669 flat angles C4'-P-C4' energy: -132.693 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -161.036 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1636.821151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.821151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.914945 (E_RNA) where: Base-Base interactions energy: -1088.685 where: short stacking energy: -465.676 Base-Backbone interact. energy: 7.388 local terms energy: -561.617468 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -121.639 flat angles C4'-P-C4' energy: -129.901 flat angles P-C4'-P energy: -90.656 tors. eta vs tors. theta energy: -117.504 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1450.238213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.399731 (E_RNA) where: Base-Base interactions energy: -940.202 where: short stacking energy: -419.041 Base-Backbone interact. energy: -0.121 local terms energy: -519.077672 where: bonds (distance) C4'-P energy: -117.911 bonds (distance) P-C4' energy: -111.371 flat angles C4'-P-C4' energy: -115.730 flat angles P-C4'-P energy: -79.347 tors. eta vs tors. theta energy: -94.719 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1450.967125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.967125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.836518 (E_RNA) where: Base-Base interactions energy: -947.705 where: short stacking energy: -399.443 Base-Backbone interact. energy: 3.223 local terms energy: -516.355021 where: bonds (distance) C4'-P energy: -112.612 bonds (distance) P-C4' energy: -125.762 flat angles C4'-P-C4' energy: -117.198 flat angles P-C4'-P energy: -76.428 tors. eta vs tors. theta energy: -84.355 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1256.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.137473 (E_RNA) where: Base-Base interactions energy: -810.156 where: short stacking energy: -329.849 Base-Backbone interact. energy: -3.151 local terms energy: -456.830593 where: bonds (distance) C4'-P energy: -92.748 bonds (distance) P-C4' energy: -106.472 flat angles C4'-P-C4' energy: -116.471 flat angles P-C4'-P energy: -78.562 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 13.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2450.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.301391 (E_RNA) where: Base-Base interactions energy: -1686.132 where: short stacking energy: -707.307 Base-Backbone interact. energy: -5.186 local terms energy: -764.982988 where: bonds (distance) C4'-P energy: -148.789 bonds (distance) P-C4' energy: -128.456 flat angles C4'-P-C4' energy: -147.761 flat angles P-C4'-P energy: -108.882 tors. eta vs tors. theta energy: -231.095 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2318.492578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.492578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.448335 (E_RNA) where: Base-Base interactions energy: -1588.614 where: short stacking energy: -662.514 Base-Backbone interact. energy: 0.250 local terms energy: -742.084502 where: bonds (distance) C4'-P energy: -133.251 bonds (distance) P-C4' energy: -133.947 flat angles C4'-P-C4' energy: -157.976 flat angles P-C4'-P energy: -104.084 tors. eta vs tors. theta energy: -212.827 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2253.056918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.056918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.049150 (E_RNA) where: Base-Base interactions energy: -1532.359 where: short stacking energy: -637.909 Base-Backbone interact. energy: -3.407 local terms energy: -722.283142 where: bonds (distance) C4'-P energy: -135.730 bonds (distance) P-C4' energy: -138.092 flat angles C4'-P-C4' energy: -148.759 flat angles P-C4'-P energy: -93.840 tors. eta vs tors. theta energy: -205.863 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2108.420647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.420647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.489527 (E_RNA) where: Base-Base interactions energy: -1436.808 where: short stacking energy: -628.498 Base-Backbone interact. energy: -3.578 local terms energy: -671.102819 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -139.182 flat angles C4'-P-C4' energy: -142.686 flat angles P-C4'-P energy: -89.088 tors. eta vs tors. theta energy: -195.360 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1892.479146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.479146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.220520 (E_RNA) where: Base-Base interactions energy: -1262.351 where: short stacking energy: -539.446 Base-Backbone interact. energy: -4.976 local terms energy: -629.892712 where: bonds (distance) C4'-P energy: -125.000 bonds (distance) P-C4' energy: -135.720 flat angles C4'-P-C4' energy: -124.884 flat angles P-C4'-P energy: -72.604 tors. eta vs tors. theta energy: -171.685 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1818.055981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.055981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.064813 (E_RNA) where: Base-Base interactions energy: -1214.055 where: short stacking energy: -521.427 Base-Backbone interact. energy: -0.605 local terms energy: -607.404110 where: bonds (distance) C4'-P energy: -116.525 bonds (distance) P-C4' energy: -139.183 flat angles C4'-P-C4' energy: -119.801 flat angles P-C4'-P energy: -96.484 tors. eta vs tors. theta energy: -135.411 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1628.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.909400 (E_RNA) where: Base-Base interactions energy: -1073.939 where: short stacking energy: -462.887 Base-Backbone interact. energy: 4.321 local terms energy: -561.290838 where: bonds (distance) C4'-P energy: -115.734 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -131.640 flat angles P-C4'-P energy: -76.985 tors. eta vs tors. theta energy: -123.081 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1426.290937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.290937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.108365 (E_RNA) where: Base-Base interactions energy: -921.526 where: short stacking energy: -416.231 Base-Backbone interact. energy: -5.699 local terms energy: -504.883792 where: bonds (distance) C4'-P energy: -105.500 bonds (distance) P-C4' energy: -119.302 flat angles C4'-P-C4' energy: -117.023 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -95.028 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1394.015274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.015274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.494495 (E_RNA) where: Base-Base interactions energy: -916.518 where: short stacking energy: -372.434 Base-Backbone interact. energy: -0.592 local terms energy: -482.384422 where: bonds (distance) C4'-P energy: -101.031 bonds (distance) P-C4' energy: -114.953 flat angles C4'-P-C4' energy: -122.000 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1232.909350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.909350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.579073 (E_RNA) where: Base-Base interactions energy: -799.306 where: short stacking energy: -344.544 Base-Backbone interact. energy: 2.232 local terms energy: -461.505608 where: bonds (distance) C4'-P energy: -98.313 bonds (distance) P-C4' energy: -123.205 flat angles C4'-P-C4' energy: -118.848 flat angles P-C4'-P energy: -60.746 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 25.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2430.787745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.787745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.545965 (E_RNA) where: Base-Base interactions energy: -1659.805 where: short stacking energy: -716.441 Base-Backbone interact. energy: -8.147 local terms energy: -765.594323 where: bonds (distance) C4'-P energy: -141.819 bonds (distance) P-C4' energy: -143.852 flat angles C4'-P-C4' energy: -158.602 flat angles P-C4'-P energy: -106.350 tors. eta vs tors. theta energy: -214.972 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2355.568179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.568179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.002041 (E_RNA) where: Base-Base interactions energy: -1623.318 where: short stacking energy: -657.993 Base-Backbone interact. energy: -5.317 local terms energy: -729.367175 where: bonds (distance) C4'-P energy: -137.606 bonds (distance) P-C4' energy: -132.226 flat angles C4'-P-C4' energy: -149.796 flat angles P-C4'-P energy: -96.311 tors. eta vs tors. theta energy: -213.427 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2256.590583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.590583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.751737 (E_RNA) where: Base-Base interactions energy: -1549.908 where: short stacking energy: -651.875 Base-Backbone interact. energy: -2.212 local terms energy: -713.631504 where: bonds (distance) C4'-P energy: -138.574 bonds (distance) P-C4' energy: -126.642 flat angles C4'-P-C4' energy: -138.645 flat angles P-C4'-P energy: -106.056 tors. eta vs tors. theta energy: -203.715 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2082.641904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.641904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.633095 (E_RNA) where: Base-Base interactions energy: -1399.024 where: short stacking energy: -614.963 Base-Backbone interact. energy: -3.541 local terms energy: -683.067296 where: bonds (distance) C4'-P energy: -123.938 bonds (distance) P-C4' energy: -120.478 flat angles C4'-P-C4' energy: -142.791 flat angles P-C4'-P energy: -99.280 tors. eta vs tors. theta energy: -196.581 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1927.885069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.885069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.137841 (E_RNA) where: Base-Base interactions energy: -1305.845 where: short stacking energy: -592.991 Base-Backbone interact. energy: -4.429 local terms energy: -620.863885 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -124.460 flat angles C4'-P-C4' energy: -134.325 flat angles P-C4'-P energy: -78.678 tors. eta vs tors. theta energy: -165.617 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1831.457436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.457436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.444677 (E_RNA) where: Base-Base interactions energy: -1234.082 where: short stacking energy: -531.927 Base-Backbone interact. energy: -3.441 local terms energy: -595.921417 where: bonds (distance) C4'-P energy: -114.827 bonds (distance) P-C4' energy: -112.159 flat angles C4'-P-C4' energy: -139.374 flat angles P-C4'-P energy: -86.689 tors. eta vs tors. theta energy: -142.872 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1659.379364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.379364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.135758 (E_RNA) where: Base-Base interactions energy: -1102.706 where: short stacking energy: -470.291 Base-Backbone interact. energy: -3.253 local terms energy: -556.176820 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -94.124 flat angles C4'-P-C4' energy: -128.223 flat angles P-C4'-P energy: -83.016 tors. eta vs tors. theta energy: -127.455 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1504.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.679702 (E_RNA) where: Base-Base interactions energy: -987.455 where: short stacking energy: -408.084 Base-Backbone interact. energy: 7.071 local terms energy: -530.296166 where: bonds (distance) C4'-P energy: -111.415 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -130.520 flat angles P-C4'-P energy: -72.443 tors. eta vs tors. theta energy: -109.141 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1405.757057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.757057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.333505 (E_RNA) where: Base-Base interactions energy: -931.867 where: short stacking energy: -392.997 Base-Backbone interact. energy: 2.892 local terms energy: -484.358089 where: bonds (distance) C4'-P energy: -110.735 bonds (distance) P-C4' energy: -115.484 flat angles C4'-P-C4' energy: -118.378 flat angles P-C4'-P energy: -69.688 tors. eta vs tors. theta energy: -70.072 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1244.460296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.186725 (E_RNA) where: Base-Base interactions energy: -787.536 where: short stacking energy: -327.718 Base-Backbone interact. energy: 0.346 local terms energy: -479.996907 where: bonds (distance) C4'-P energy: -107.113 bonds (distance) P-C4' energy: -121.129 flat angles C4'-P-C4' energy: -114.152 flat angles P-C4'-P energy: -69.267 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 22.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2434.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.547587 (E_RNA) where: Base-Base interactions energy: -1653.757 where: short stacking energy: -710.340 Base-Backbone interact. energy: -5.068 local terms energy: -778.723249 where: bonds (distance) C4'-P energy: -130.758 bonds (distance) P-C4' energy: -159.784 flat angles C4'-P-C4' energy: -161.215 flat angles P-C4'-P energy: -106.464 tors. eta vs tors. theta energy: -220.502 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2389.007557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.007557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.242614 (E_RNA) where: Base-Base interactions energy: -1654.761 where: short stacking energy: -673.673 Base-Backbone interact. energy: -7.895 local terms energy: -728.586878 where: bonds (distance) C4'-P energy: -130.484 bonds (distance) P-C4' energy: -136.258 flat angles C4'-P-C4' energy: -150.388 flat angles P-C4'-P energy: -100.544 tors. eta vs tors. theta energy: -210.912 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2280.627673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.627673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.473595 (E_RNA) where: Base-Base interactions energy: -1549.101 where: short stacking energy: -646.922 Base-Backbone interact. energy: -4.578 local terms energy: -737.794381 where: bonds (distance) C4'-P energy: -131.642 bonds (distance) P-C4' energy: -139.931 flat angles C4'-P-C4' energy: -157.206 flat angles P-C4'-P energy: -101.075 tors. eta vs tors. theta energy: -207.940 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2138.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.404316 (E_RNA) where: Base-Base interactions energy: -1442.787 where: short stacking energy: -619.178 Base-Backbone interact. energy: 0.814 local terms energy: -699.431197 where: bonds (distance) C4'-P energy: -125.652 bonds (distance) P-C4' energy: -144.554 flat angles C4'-P-C4' energy: -138.083 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -199.092 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1917.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.795920 (E_RNA) where: Base-Base interactions energy: -1300.625 where: short stacking energy: -555.264 Base-Backbone interact. energy: -0.991 local terms energy: -621.180640 where: bonds (distance) C4'-P energy: -112.927 bonds (distance) P-C4' energy: -126.274 flat angles C4'-P-C4' energy: -126.200 flat angles P-C4'-P energy: -91.281 tors. eta vs tors. theta energy: -164.499 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1812.929672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.929672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.099004 (E_RNA) where: Base-Base interactions energy: -1209.894 where: short stacking energy: -518.746 Base-Backbone interact. energy: -0.226 local terms energy: -604.979760 where: bonds (distance) C4'-P energy: -117.253 bonds (distance) P-C4' energy: -111.400 flat angles C4'-P-C4' energy: -134.494 flat angles P-C4'-P energy: -91.702 tors. eta vs tors. theta energy: -150.131 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1626.562329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.562329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.832191 (E_RNA) where: Base-Base interactions energy: -1052.623 where: short stacking energy: -432.070 Base-Backbone interact. energy: -5.608 local terms energy: -573.601279 where: bonds (distance) C4'-P energy: -116.441 bonds (distance) P-C4' energy: -145.501 flat angles C4'-P-C4' energy: -126.235 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -114.265 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1528.989778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.989778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.674852 (E_RNA) where: Base-Base interactions energy: -991.510 where: short stacking energy: -430.738 Base-Backbone interact. energy: 6.708 local terms energy: -551.873251 where: bonds (distance) C4'-P energy: -125.151 bonds (distance) P-C4' energy: -115.256 flat angles C4'-P-C4' energy: -117.666 flat angles P-C4'-P energy: -69.414 tors. eta vs tors. theta energy: -124.386 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1390.262873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.262873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.347593 (E_RNA) where: Base-Base interactions energy: -894.851 where: short stacking energy: -376.381 Base-Backbone interact. energy: 1.879 local terms energy: -507.376055 where: bonds (distance) C4'-P energy: -108.992 bonds (distance) P-C4' energy: -118.795 flat angles C4'-P-C4' energy: -118.450 flat angles P-C4'-P energy: -73.191 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1274.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.470738 (E_RNA) where: Base-Base interactions energy: -829.778 where: short stacking energy: -348.474 Base-Backbone interact. energy: 6.324 local terms energy: -456.015959 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -128.591 flat angles C4'-P-C4' energy: -94.105 flat angles P-C4'-P energy: -60.281 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2456.359444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.359444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.291123 (E_RNA) where: Base-Base interactions energy: -1692.743 where: short stacking energy: -705.987 Base-Backbone interact. energy: -5.688 local terms energy: -761.860410 where: bonds (distance) C4'-P energy: -137.065 bonds (distance) P-C4' energy: -129.225 flat angles C4'-P-C4' energy: -168.071 flat angles P-C4'-P energy: -99.724 tors. eta vs tors. theta energy: -227.776 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2385.459701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.459701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.886951 (E_RNA) where: Base-Base interactions energy: -1627.702 where: short stacking energy: -690.094 Base-Backbone interact. energy: -4.138 local terms energy: -756.047326 where: bonds (distance) C4'-P energy: -141.576 bonds (distance) P-C4' energy: -137.274 flat angles C4'-P-C4' energy: -161.942 flat angles P-C4'-P energy: -98.823 tors. eta vs tors. theta energy: -216.432 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2266.028969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.028969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.567514 (E_RNA) where: Base-Base interactions energy: -1534.016 where: short stacking energy: -657.894 Base-Backbone interact. energy: -2.110 local terms energy: -740.441401 where: bonds (distance) C4'-P energy: -146.146 bonds (distance) P-C4' energy: -147.805 flat angles C4'-P-C4' energy: -149.871 flat angles P-C4'-P energy: -86.397 tors. eta vs tors. theta energy: -210.222 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2160.575402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.575402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.892451 (E_RNA) where: Base-Base interactions energy: -1443.181 where: short stacking energy: -617.416 Base-Backbone interact. energy: -2.982 local terms energy: -715.729001 where: bonds (distance) C4'-P energy: -134.760 bonds (distance) P-C4' energy: -118.845 flat angles C4'-P-C4' energy: -148.540 flat angles P-C4'-P energy: -107.890 tors. eta vs tors. theta energy: -205.693 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1878.431081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.431081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.811452 (E_RNA) where: Base-Base interactions energy: -1226.356 where: short stacking energy: -550.564 Base-Backbone interact. energy: -3.443 local terms energy: -653.012033 where: bonds (distance) C4'-P energy: -132.056 bonds (distance) P-C4' energy: -124.553 flat angles C4'-P-C4' energy: -140.851 flat angles P-C4'-P energy: -103.284 tors. eta vs tors. theta energy: -152.268 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1854.762081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.762081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.428009 (E_RNA) where: Base-Base interactions energy: -1201.510 where: short stacking energy: -527.330 Base-Backbone interact. energy: 0.866 local terms energy: -656.784289 where: bonds (distance) C4'-P energy: -122.282 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -134.882 flat angles P-C4'-P energy: -96.869 tors. eta vs tors. theta energy: -164.506 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1642.928798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.928798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.577429 (E_RNA) where: Base-Base interactions energy: -1100.326 where: short stacking energy: -470.253 Base-Backbone interact. energy: -0.377 local terms energy: -544.874992 where: bonds (distance) C4'-P energy: -108.839 bonds (distance) P-C4' energy: -109.736 flat angles C4'-P-C4' energy: -114.716 flat angles P-C4'-P energy: -74.734 tors. eta vs tors. theta energy: -136.851 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1464.735800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.735800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.971157 (E_RNA) where: Base-Base interactions energy: -957.045 where: short stacking energy: -401.090 Base-Backbone interact. energy: -0.819 local terms energy: -519.107013 where: bonds (distance) C4'-P energy: -102.112 bonds (distance) P-C4' energy: -118.032 flat angles C4'-P-C4' energy: -126.576 flat angles P-C4'-P energy: -66.631 tors. eta vs tors. theta energy: -105.756 Dist. restrs. and SS energy: 12.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1409.081080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.081080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.756540 (E_RNA) where: Base-Base interactions energy: -899.390 where: short stacking energy: -395.794 Base-Backbone interact. energy: -0.819 local terms energy: -517.547571 where: bonds (distance) C4'-P energy: -111.675 bonds (distance) P-C4' energy: -119.298 flat angles C4'-P-C4' energy: -120.664 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -101.749 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1272.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.778263 (E_RNA) where: Base-Base interactions energy: -844.927 where: short stacking energy: -357.304 Base-Backbone interact. energy: -0.623 local terms energy: -436.228185 where: bonds (distance) C4'-P energy: -103.692 bonds (distance) P-C4' energy: -104.402 flat angles C4'-P-C4' energy: -101.261 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2445.000657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.000657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.150943 (E_RNA) where: Base-Base interactions energy: -1660.120 where: short stacking energy: -687.420 Base-Backbone interact. energy: -4.766 local terms energy: -784.264948 where: bonds (distance) C4'-P energy: -143.697 bonds (distance) P-C4' energy: -137.450 flat angles C4'-P-C4' energy: -160.227 flat angles P-C4'-P energy: -113.069 tors. eta vs tors. theta energy: -229.822 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2410.962214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.962214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.333728 (E_RNA) where: Base-Base interactions energy: -1655.955 where: short stacking energy: -683.228 Base-Backbone interact. energy: -8.067 local terms energy: -749.312146 where: bonds (distance) C4'-P energy: -143.404 bonds (distance) P-C4' energy: -119.954 flat angles C4'-P-C4' energy: -165.493 flat angles P-C4'-P energy: -108.284 tors. eta vs tors. theta energy: -212.177 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2314.346703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.346703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.455704 (E_RNA) where: Base-Base interactions energy: -1567.908 where: short stacking energy: -673.332 Base-Backbone interact. energy: 0.765 local terms energy: -758.312124 where: bonds (distance) C4'-P energy: -134.817 bonds (distance) P-C4' energy: -141.707 flat angles C4'-P-C4' energy: -170.406 flat angles P-C4'-P energy: -109.763 tors. eta vs tors. theta energy: -201.619 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2099.184955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.184955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.403864 (E_RNA) where: Base-Base interactions energy: -1439.788 where: short stacking energy: -637.576 Base-Backbone interact. energy: 4.516 local terms energy: -665.132624 where: bonds (distance) C4'-P energy: -104.483 bonds (distance) P-C4' energy: -125.987 flat angles C4'-P-C4' energy: -153.233 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -193.389 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1883.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.010799 (E_RNA) where: Base-Base interactions energy: -1227.415 where: short stacking energy: -566.216 Base-Backbone interact. energy: -1.218 local terms energy: -660.377893 where: bonds (distance) C4'-P energy: -122.200 bonds (distance) P-C4' energy: -116.961 flat angles C4'-P-C4' energy: -140.917 flat angles P-C4'-P energy: -100.616 tors. eta vs tors. theta energy: -179.685 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1895.059664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.059664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.809753 (E_RNA) where: Base-Base interactions energy: -1288.130 where: short stacking energy: -554.414 Base-Backbone interact. energy: 0.627 local terms energy: -611.306235 where: bonds (distance) C4'-P energy: -108.443 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -125.074 flat angles P-C4'-P energy: -84.193 tors. eta vs tors. theta energy: -165.314 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1617.654219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.654219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.029874 (E_RNA) where: Base-Base interactions energy: -1065.235 where: short stacking energy: -456.295 Base-Backbone interact. energy: -1.578 local terms energy: -554.217229 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -125.126 flat angles C4'-P-C4' energy: -139.702 flat angles P-C4'-P energy: -79.229 tors. eta vs tors. theta energy: -111.580 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1485.734533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.734533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.014405 (E_RNA) where: Base-Base interactions energy: -962.858 where: short stacking energy: -414.141 Base-Backbone interact. energy: -3.601 local terms energy: -524.555319 where: bonds (distance) C4'-P energy: -110.404 bonds (distance) P-C4' energy: -107.994 flat angles C4'-P-C4' energy: -120.492 flat angles P-C4'-P energy: -63.783 tors. eta vs tors. theta energy: -121.882 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1382.440154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.440154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.760000 (E_RNA) where: Base-Base interactions energy: -911.839 where: short stacking energy: -374.989 Base-Backbone interact. energy: -0.519 local terms energy: -476.402043 where: bonds (distance) C4'-P energy: -115.259 bonds (distance) P-C4' energy: -136.733 flat angles C4'-P-C4' energy: -89.142 flat angles P-C4'-P energy: -56.754 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1271.288894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.288894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.555277 (E_RNA) where: Base-Base interactions energy: -812.869 where: short stacking energy: -329.270 Base-Backbone interact. energy: -3.220 local terms energy: -467.466807 where: bonds (distance) C4'-P energy: -95.676 bonds (distance) P-C4' energy: -122.346 flat angles C4'-P-C4' energy: -119.971 flat angles P-C4'-P energy: -57.660 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 12.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2439.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.763823 (E_RNA) where: Base-Base interactions energy: -1657.360 where: short stacking energy: -702.142 Base-Backbone interact. energy: -2.977 local terms energy: -784.426465 where: bonds (distance) C4'-P energy: -134.976 bonds (distance) P-C4' energy: -156.335 flat angles C4'-P-C4' energy: -164.705 flat angles P-C4'-P energy: -105.628 tors. eta vs tors. theta energy: -222.784 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2375.921023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.921023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.919443 (E_RNA) where: Base-Base interactions energy: -1638.166 where: short stacking energy: -662.926 Base-Backbone interact. energy: -7.203 local terms energy: -733.550425 where: bonds (distance) C4'-P energy: -127.465 bonds (distance) P-C4' energy: -134.882 flat angles C4'-P-C4' energy: -156.178 flat angles P-C4'-P energy: -107.457 tors. eta vs tors. theta energy: -207.569 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2269.567245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.567245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.150349 (E_RNA) where: Base-Base interactions energy: -1562.288 where: short stacking energy: -688.132 Base-Backbone interact. energy: 0.128 local terms energy: -718.990774 where: bonds (distance) C4'-P energy: -133.232 bonds (distance) P-C4' energy: -132.359 flat angles C4'-P-C4' energy: -153.781 flat angles P-C4'-P energy: -94.238 tors. eta vs tors. theta energy: -205.380 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2106.227703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.227703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.578745 (E_RNA) where: Base-Base interactions energy: -1431.698 where: short stacking energy: -589.530 Base-Backbone interact. energy: 1.066 local terms energy: -676.946326 where: bonds (distance) C4'-P energy: -118.134 bonds (distance) P-C4' energy: -111.644 flat angles C4'-P-C4' energy: -152.953 flat angles P-C4'-P energy: -96.116 tors. eta vs tors. theta energy: -198.099 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1882.360715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.360715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.002998 (E_RNA) where: Base-Base interactions energy: -1234.841 where: short stacking energy: -527.187 Base-Backbone interact. energy: -2.582 local terms energy: -649.579638 where: bonds (distance) C4'-P energy: -129.338 bonds (distance) P-C4' energy: -130.506 flat angles C4'-P-C4' energy: -127.809 flat angles P-C4'-P energy: -93.662 tors. eta vs tors. theta energy: -168.265 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1817.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.670311 (E_RNA) where: Base-Base interactions energy: -1209.934 where: short stacking energy: -524.703 Base-Backbone interact. energy: -4.771 local terms energy: -605.965658 where: bonds (distance) C4'-P energy: -125.888 bonds (distance) P-C4' energy: -133.439 flat angles C4'-P-C4' energy: -124.878 flat angles P-C4'-P energy: -81.881 tors. eta vs tors. theta energy: -139.880 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1652.924306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.924306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.902795 (E_RNA) where: Base-Base interactions energy: -1056.910 where: short stacking energy: -422.939 Base-Backbone interact. energy: 0.862 local terms energy: -601.854034 where: bonds (distance) C4'-P energy: -143.557 bonds (distance) P-C4' energy: -118.176 flat angles C4'-P-C4' energy: -136.913 flat angles P-C4'-P energy: -89.113 tors. eta vs tors. theta energy: -114.095 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1486.728165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.728165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.040087 (E_RNA) where: Base-Base interactions energy: -980.799 where: short stacking energy: -420.288 Base-Backbone interact. energy: 1.099 local terms energy: -511.340542 where: bonds (distance) C4'-P energy: -107.466 bonds (distance) P-C4' energy: -112.063 flat angles C4'-P-C4' energy: -113.506 flat angles P-C4'-P energy: -87.171 tors. eta vs tors. theta energy: -91.134 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1410.559295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.559295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.919406 (E_RNA) where: Base-Base interactions energy: -910.659 where: short stacking energy: -379.706 Base-Backbone interact. energy: 2.902 local terms energy: -513.161847 where: bonds (distance) C4'-P energy: -122.185 bonds (distance) P-C4' energy: -116.771 flat angles C4'-P-C4' energy: -97.407 flat angles P-C4'-P energy: -81.132 tors. eta vs tors. theta energy: -95.667 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1349.335641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.335641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.995498 (E_RNA) where: Base-Base interactions energy: -886.914 where: short stacking energy: -343.639 Base-Backbone interact. energy: 9.920 local terms energy: -479.001726 where: bonds (distance) C4'-P energy: -112.364 bonds (distance) P-C4' energy: -118.533 flat angles C4'-P-C4' energy: -96.080 flat angles P-C4'-P energy: -73.311 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2436.799770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.799770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.279642 (E_RNA) where: Base-Base interactions energy: -1656.502 where: short stacking energy: -708.434 Base-Backbone interact. energy: -8.024 local terms energy: -776.753145 where: bonds (distance) C4'-P energy: -150.176 bonds (distance) P-C4' energy: -149.143 flat angles C4'-P-C4' energy: -151.101 flat angles P-C4'-P energy: -102.202 tors. eta vs tors. theta energy: -224.131 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2340.675077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.675077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.019455 (E_RNA) where: Base-Base interactions energy: -1628.540 where: short stacking energy: -661.039 Base-Backbone interact. energy: -2.678 local terms energy: -711.801830 where: bonds (distance) C4'-P energy: -116.732 bonds (distance) P-C4' energy: -129.919 flat angles C4'-P-C4' energy: -155.810 flat angles P-C4'-P energy: -105.881 tors. eta vs tors. theta energy: -203.460 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2254.763197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.208529 (E_RNA) where: Base-Base interactions energy: -1545.673 where: short stacking energy: -659.724 Base-Backbone interact. energy: -2.361 local terms energy: -713.175191 where: bonds (distance) C4'-P energy: -116.925 bonds (distance) P-C4' energy: -138.753 flat angles C4'-P-C4' energy: -148.384 flat angles P-C4'-P energy: -101.754 tors. eta vs tors. theta energy: -207.359 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2099.719622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.719622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.490174 (E_RNA) where: Base-Base interactions energy: -1405.537 where: short stacking energy: -620.097 Base-Backbone interact. energy: -2.830 local terms energy: -693.123073 where: bonds (distance) C4'-P energy: -121.497 bonds (distance) P-C4' energy: -143.549 flat angles C4'-P-C4' energy: -145.518 flat angles P-C4'-P energy: -91.915 tors. eta vs tors. theta energy: -190.643 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1916.062632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.062632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.265364 (E_RNA) where: Base-Base interactions energy: -1292.885 where: short stacking energy: -567.752 Base-Backbone interact. energy: -4.054 local terms energy: -622.327174 where: bonds (distance) C4'-P energy: -95.152 bonds (distance) P-C4' energy: -149.131 flat angles C4'-P-C4' energy: -142.924 flat angles P-C4'-P energy: -88.925 tors. eta vs tors. theta energy: -146.195 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1807.521827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.521827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.747590 (E_RNA) where: Base-Base interactions energy: -1203.417 where: short stacking energy: -506.158 Base-Backbone interact. energy: -3.570 local terms energy: -608.761049 where: bonds (distance) C4'-P energy: -108.764 bonds (distance) P-C4' energy: -132.036 flat angles C4'-P-C4' energy: -138.138 flat angles P-C4'-P energy: -94.121 tors. eta vs tors. theta energy: -135.701 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1579.640890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.640890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.527772 (E_RNA) where: Base-Base interactions energy: -1048.985 where: short stacking energy: -421.425 Base-Backbone interact. energy: 0.794 local terms energy: -533.336150 where: bonds (distance) C4'-P energy: -114.602 bonds (distance) P-C4' energy: -114.074 flat angles C4'-P-C4' energy: -125.861 flat angles P-C4'-P energy: -72.721 tors. eta vs tors. theta energy: -106.078 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1497.006424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.411567 (E_RNA) where: Base-Base interactions energy: -965.009 where: short stacking energy: -400.299 Base-Backbone interact. energy: -0.641 local terms energy: -538.761209 where: bonds (distance) C4'-P energy: -105.269 bonds (distance) P-C4' energy: -130.277 flat angles C4'-P-C4' energy: -130.929 flat angles P-C4'-P energy: -83.634 tors. eta vs tors. theta energy: -88.651 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1408.071309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.667837 (E_RNA) where: Base-Base interactions energy: -915.448 where: short stacking energy: -390.499 Base-Backbone interact. energy: -2.808 local terms energy: -496.411881 where: bonds (distance) C4'-P energy: -116.319 bonds (distance) P-C4' energy: -105.605 flat angles C4'-P-C4' energy: -115.519 flat angles P-C4'-P energy: -60.280 tors. eta vs tors. theta energy: -98.689 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1360.052348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.052348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.126277 (E_RNA) where: Base-Base interactions energy: -895.798 where: short stacking energy: -381.772 Base-Backbone interact. energy: 0.860 local terms energy: -476.188379 where: bonds (distance) C4'-P energy: -110.703 bonds (distance) P-C4' energy: -96.634 flat angles C4'-P-C4' energy: -112.534 flat angles P-C4'-P energy: -77.040 tors. eta vs tors. theta energy: -79.277 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2430.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.041969 (E_RNA) where: Base-Base interactions energy: -1684.220 where: short stacking energy: -703.344 Base-Backbone interact. energy: -5.692 local terms energy: -746.129285 where: bonds (distance) C4'-P energy: -129.665 bonds (distance) P-C4' energy: -130.752 flat angles C4'-P-C4' energy: -158.558 flat angles P-C4'-P energy: -103.524 tors. eta vs tors. theta energy: -223.631 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2356.798902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.798902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.812808 (E_RNA) where: Base-Base interactions energy: -1625.457 where: short stacking energy: -649.275 Base-Backbone interact. energy: -7.112 local terms energy: -728.243634 where: bonds (distance) C4'-P energy: -129.956 bonds (distance) P-C4' energy: -127.599 flat angles C4'-P-C4' energy: -158.362 flat angles P-C4'-P energy: -103.154 tors. eta vs tors. theta energy: -209.172 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2236.082522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.082522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.260475 (E_RNA) where: Base-Base interactions energy: -1529.879 where: short stacking energy: -631.195 Base-Backbone interact. energy: 2.172 local terms energy: -716.553349 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -134.884 flat angles C4'-P-C4' energy: -142.094 flat angles P-C4'-P energy: -109.097 tors. eta vs tors. theta energy: -201.044 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2114.478806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.478806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.167153 (E_RNA) where: Base-Base interactions energy: -1425.028 where: short stacking energy: -597.608 Base-Backbone interact. energy: -1.130 local terms energy: -691.009750 where: bonds (distance) C4'-P energy: -139.465 bonds (distance) P-C4' energy: -114.935 flat angles C4'-P-C4' energy: -160.288 flat angles P-C4'-P energy: -91.162 tors. eta vs tors. theta energy: -185.160 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1925.574460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.574460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.422191 (E_RNA) where: Base-Base interactions energy: -1287.555 where: short stacking energy: -539.886 Base-Backbone interact. energy: -1.547 local terms energy: -639.320613 where: bonds (distance) C4'-P energy: -130.023 bonds (distance) P-C4' energy: -122.577 flat angles C4'-P-C4' energy: -148.199 flat angles P-C4'-P energy: -93.362 tors. eta vs tors. theta energy: -145.159 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1861.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.228030 (E_RNA) where: Base-Base interactions energy: -1292.402 where: short stacking energy: -537.973 Base-Backbone interact. energy: -0.021 local terms energy: -572.804891 where: bonds (distance) C4'-P energy: -102.017 bonds (distance) P-C4' energy: -112.560 flat angles C4'-P-C4' energy: -146.181 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -138.946 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1587.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.509839 (E_RNA) where: Base-Base interactions energy: -1035.878 where: short stacking energy: -454.813 Base-Backbone interact. energy: 5.290 local terms energy: -559.921581 where: bonds (distance) C4'-P energy: -114.200 bonds (distance) P-C4' energy: -126.209 flat angles C4'-P-C4' energy: -129.297 flat angles P-C4'-P energy: -74.462 tors. eta vs tors. theta energy: -115.754 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1445.346030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.346030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.561399 (E_RNA) where: Base-Base interactions energy: -935.415 where: short stacking energy: -390.206 Base-Backbone interact. energy: -0.304 local terms energy: -514.842516 where: bonds (distance) C4'-P energy: -107.008 bonds (distance) P-C4' energy: -125.148 flat angles C4'-P-C4' energy: -125.315 flat angles P-C4'-P energy: -66.787 tors. eta vs tors. theta energy: -90.584 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1406.088098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.088098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.927726 (E_RNA) where: Base-Base interactions energy: -905.725 where: short stacking energy: -380.752 Base-Backbone interact. energy: -1.338 local terms energy: -506.864523 where: bonds (distance) C4'-P energy: -99.305 bonds (distance) P-C4' energy: -133.057 flat angles C4'-P-C4' energy: -124.555 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -81.581 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1312.385876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.385876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.107762 (E_RNA) where: Base-Base interactions energy: -855.916 where: short stacking energy: -360.604 Base-Backbone interact. energy: 1.633 local terms energy: -466.824913 where: bonds (distance) C4'-P energy: -106.964 bonds (distance) P-C4' energy: -118.213 flat angles C4'-P-C4' energy: -99.440 flat angles P-C4'-P energy: -69.221 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2393.854704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.359263 (E_RNA) where: Base-Base interactions energy: -1630.208 where: short stacking energy: -687.238 Base-Backbone interact. energy: -3.430 local terms energy: -762.720957 where: bonds (distance) C4'-P energy: -149.219 bonds (distance) P-C4' energy: -143.513 flat angles C4'-P-C4' energy: -148.146 flat angles P-C4'-P energy: -109.180 tors. eta vs tors. theta energy: -212.664 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2323.296391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.296391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.095336 (E_RNA) where: Base-Base interactions energy: -1599.597 where: short stacking energy: -658.561 Base-Backbone interact. energy: -2.651 local terms energy: -722.847433 where: bonds (distance) C4'-P energy: -143.539 bonds (distance) P-C4' energy: -122.974 flat angles C4'-P-C4' energy: -157.447 flat angles P-C4'-P energy: -88.441 tors. eta vs tors. theta energy: -210.446 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2272.540829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.540829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.929011 (E_RNA) where: Base-Base interactions energy: -1579.341 where: short stacking energy: -673.185 Base-Backbone interact. energy: -0.663 local terms energy: -698.924484 where: bonds (distance) C4'-P energy: -115.561 bonds (distance) P-C4' energy: -119.728 flat angles C4'-P-C4' energy: -163.801 flat angles P-C4'-P energy: -94.552 tors. eta vs tors. theta energy: -205.282 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2152.826509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.826509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.256646 (E_RNA) where: Base-Base interactions energy: -1448.161 where: short stacking energy: -631.059 Base-Backbone interact. energy: 1.930 local terms energy: -708.025846 where: bonds (distance) C4'-P energy: -132.823 bonds (distance) P-C4' energy: -130.853 flat angles C4'-P-C4' energy: -147.531 flat angles P-C4'-P energy: -104.814 tors. eta vs tors. theta energy: -192.005 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1938.523147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.523147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.937909 (E_RNA) where: Base-Base interactions energy: -1273.772 where: short stacking energy: -529.395 Base-Backbone interact. energy: -3.980 local terms energy: -663.185646 where: bonds (distance) C4'-P energy: -133.080 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -141.204 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -153.963 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1909.518471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.518471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.542508 (E_RNA) where: Base-Base interactions energy: -1293.862 where: short stacking energy: -553.031 Base-Backbone interact. energy: -0.874 local terms energy: -619.807149 where: bonds (distance) C4'-P energy: -100.890 bonds (distance) P-C4' energy: -113.252 flat angles C4'-P-C4' energy: -149.299 flat angles P-C4'-P energy: -82.891 tors. eta vs tors. theta energy: -173.475 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1590.086798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.086798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.131516 (E_RNA) where: Base-Base interactions energy: -1068.828 where: short stacking energy: -449.339 Base-Backbone interact. energy: -0.777 local terms energy: -525.526328 where: bonds (distance) C4'-P energy: -95.226 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -122.739 flat angles P-C4'-P energy: -73.835 tors. eta vs tors. theta energy: -110.495 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1456.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.349720 (E_RNA) where: Base-Base interactions energy: -964.879 where: short stacking energy: -409.668 Base-Backbone interact. energy: -3.108 local terms energy: -494.363206 where: bonds (distance) C4'-P energy: -109.112 bonds (distance) P-C4' energy: -122.946 flat angles C4'-P-C4' energy: -101.546 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -107.048 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1437.419958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.419958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.795109 (E_RNA) where: Base-Base interactions energy: -941.516 where: short stacking energy: -409.455 Base-Backbone interact. energy: 0.175 local terms energy: -501.454749 where: bonds (distance) C4'-P energy: -116.138 bonds (distance) P-C4' energy: -111.232 flat angles C4'-P-C4' energy: -116.627 flat angles P-C4'-P energy: -73.753 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1359.202504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.202504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.140261 (E_RNA) where: Base-Base interactions energy: -914.758 where: short stacking energy: -390.536 Base-Backbone interact. energy: -2.072 local terms energy: -450.310036 where: bonds (distance) C4'-P energy: -95.462 bonds (distance) P-C4' energy: -102.311 flat angles C4'-P-C4' energy: -111.548 flat angles P-C4'-P energy: -60.029 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2415.067755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.067755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.507707 (E_RNA) where: Base-Base interactions energy: -1645.925 where: short stacking energy: -684.166 Base-Backbone interact. energy: -5.141 local terms energy: -767.441422 where: bonds (distance) C4'-P energy: -153.497 bonds (distance) P-C4' energy: -126.460 flat angles C4'-P-C4' energy: -175.308 flat angles P-C4'-P energy: -100.478 tors. eta vs tors. theta energy: -211.698 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2351.165373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.165373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.771203 (E_RNA) where: Base-Base interactions energy: -1579.049 where: short stacking energy: -668.246 Base-Backbone interact. energy: -5.129 local terms energy: -774.592902 where: bonds (distance) C4'-P energy: -134.424 bonds (distance) P-C4' energy: -152.816 flat angles C4'-P-C4' energy: -158.946 flat angles P-C4'-P energy: -112.323 tors. eta vs tors. theta energy: -216.084 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2262.766876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.766876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.800276 (E_RNA) where: Base-Base interactions energy: -1573.208 where: short stacking energy: -637.146 Base-Backbone interact. energy: -7.574 local terms energy: -686.018335 where: bonds (distance) C4'-P energy: -123.454 bonds (distance) P-C4' energy: -126.862 flat angles C4'-P-C4' energy: -141.148 flat angles P-C4'-P energy: -99.863 tors. eta vs tors. theta energy: -194.692 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2153.958624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.958624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.933232 (E_RNA) where: Base-Base interactions energy: -1453.196 where: short stacking energy: -640.558 Base-Backbone interact. energy: -5.576 local terms energy: -697.160541 where: bonds (distance) C4'-P energy: -120.297 bonds (distance) P-C4' energy: -120.201 flat angles C4'-P-C4' energy: -155.190 flat angles P-C4'-P energy: -100.999 tors. eta vs tors. theta energy: -200.473 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1891.415523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.415523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.885096 (E_RNA) where: Base-Base interactions energy: -1256.652 where: short stacking energy: -539.217 Base-Backbone interact. energy: -4.138 local terms energy: -634.094382 where: bonds (distance) C4'-P energy: -122.908 bonds (distance) P-C4' energy: -128.067 flat angles C4'-P-C4' energy: -143.587 flat angles P-C4'-P energy: -88.532 tors. eta vs tors. theta energy: -151.001 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1856.132057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.132057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.524298 (E_RNA) where: Base-Base interactions energy: -1254.506 where: short stacking energy: -544.726 Base-Backbone interact. energy: -2.305 local terms energy: -604.713857 where: bonds (distance) C4'-P energy: -119.962 bonds (distance) P-C4' energy: -111.045 flat angles C4'-P-C4' energy: -134.158 flat angles P-C4'-P energy: -84.964 tors. eta vs tors. theta energy: -154.586 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1565.350158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.350158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.921757 (E_RNA) where: Base-Base interactions energy: -1022.582 where: short stacking energy: -438.827 Base-Backbone interact. energy: -1.437 local terms energy: -543.902906 where: bonds (distance) C4'-P energy: -120.587 bonds (distance) P-C4' energy: -94.911 flat angles C4'-P-C4' energy: -139.330 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -106.151 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1524.798209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.798209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.476895 (E_RNA) where: Base-Base interactions energy: -998.440 where: short stacking energy: -450.029 Base-Backbone interact. energy: -2.558 local terms energy: -527.479541 where: bonds (distance) C4'-P energy: -122.893 bonds (distance) P-C4' energy: -97.426 flat angles C4'-P-C4' energy: -112.119 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -108.797 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1393.749269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.749269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.150991 (E_RNA) where: Base-Base interactions energy: -900.076 where: short stacking energy: -384.157 Base-Backbone interact. energy: -0.018 local terms energy: -496.056839 where: bonds (distance) C4'-P energy: -123.610 bonds (distance) P-C4' energy: -112.483 flat angles C4'-P-C4' energy: -112.126 flat angles P-C4'-P energy: -64.964 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1392.544528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.544528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.940443 (E_RNA) where: Base-Base interactions energy: -940.319 where: short stacking energy: -369.618 Base-Backbone interact. energy: 1.975 local terms energy: -458.596203 where: bonds (distance) C4'-P energy: -99.944 bonds (distance) P-C4' energy: -93.132 flat angles C4'-P-C4' energy: -105.186 flat angles P-C4'-P energy: -74.865 tors. eta vs tors. theta energy: -85.470 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2384.364888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.364888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.949992 (E_RNA) where: Base-Base interactions energy: -1615.215 where: short stacking energy: -689.432 Base-Backbone interact. energy: 1.833 local terms energy: -777.567807 where: bonds (distance) C4'-P energy: -141.021 bonds (distance) P-C4' energy: -150.230 flat angles C4'-P-C4' energy: -160.319 flat angles P-C4'-P energy: -104.060 tors. eta vs tors. theta energy: -221.939 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2358.097095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.097095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.457825 (E_RNA) where: Base-Base interactions energy: -1595.268 where: short stacking energy: -657.471 Base-Backbone interact. energy: -8.043 local terms energy: -758.146841 where: bonds (distance) C4'-P energy: -126.460 bonds (distance) P-C4' energy: -150.701 flat angles C4'-P-C4' energy: -158.598 flat angles P-C4'-P energy: -104.732 tors. eta vs tors. theta energy: -217.657 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2276.009614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.009614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.215603 (E_RNA) where: Base-Base interactions energy: -1554.248 where: short stacking energy: -623.728 Base-Backbone interact. energy: -3.748 local terms energy: -720.219320 where: bonds (distance) C4'-P energy: -120.570 bonds (distance) P-C4' energy: -135.974 flat angles C4'-P-C4' energy: -152.310 flat angles P-C4'-P energy: -115.087 tors. eta vs tors. theta energy: -196.279 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2152.193107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.193107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.672442 (E_RNA) where: Base-Base interactions energy: -1458.249 where: short stacking energy: -596.682 Base-Backbone interact. energy: -0.875 local terms energy: -695.548984 where: bonds (distance) C4'-P energy: -122.746 bonds (distance) P-C4' energy: -123.256 flat angles C4'-P-C4' energy: -152.456 flat angles P-C4'-P energy: -107.162 tors. eta vs tors. theta energy: -189.928 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1958.337672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.337672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.867190 (E_RNA) where: Base-Base interactions energy: -1334.722 where: short stacking energy: -515.369 Base-Backbone interact. energy: -1.383 local terms energy: -627.761934 where: bonds (distance) C4'-P energy: -119.838 bonds (distance) P-C4' energy: -134.180 flat angles C4'-P-C4' energy: -142.794 flat angles P-C4'-P energy: -77.255 tors. eta vs tors. theta energy: -153.696 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1871.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.217160 (E_RNA) where: Base-Base interactions energy: -1258.784 where: short stacking energy: -514.997 Base-Backbone interact. energy: -4.138 local terms energy: -611.296080 where: bonds (distance) C4'-P energy: -115.055 bonds (distance) P-C4' energy: -114.292 flat angles C4'-P-C4' energy: -141.300 flat angles P-C4'-P energy: -94.024 tors. eta vs tors. theta energy: -146.625 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1638.836336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.836336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.766125 (E_RNA) where: Base-Base interactions energy: -1074.928 where: short stacking energy: -457.455 Base-Backbone interact. energy: 6.404 local terms energy: -573.242398 where: bonds (distance) C4'-P energy: -104.923 bonds (distance) P-C4' energy: -132.091 flat angles C4'-P-C4' energy: -132.948 flat angles P-C4'-P energy: -92.203 tors. eta vs tors. theta energy: -111.077 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1483.763947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.763947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.803147 (E_RNA) where: Base-Base interactions energy: -987.876 where: short stacking energy: -430.794 Base-Backbone interact. energy: 4.912 local terms energy: -507.839725 where: bonds (distance) C4'-P energy: -105.101 bonds (distance) P-C4' energy: -127.596 flat angles C4'-P-C4' energy: -118.235 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -94.714 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1476.885723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.885723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.900364 (E_RNA) where: Base-Base interactions energy: -985.059 where: short stacking energy: -396.028 Base-Backbone interact. energy: -0.758 local terms energy: -496.083121 where: bonds (distance) C4'-P energy: -120.844 bonds (distance) P-C4' energy: -118.248 flat angles C4'-P-C4' energy: -103.465 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1253.385470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.385470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.198447 (E_RNA) where: Base-Base interactions energy: -841.973 where: short stacking energy: -346.098 Base-Backbone interact. energy: 1.990 local terms energy: -426.216217 where: bonds (distance) C4'-P energy: -91.632 bonds (distance) P-C4' energy: -116.836 flat angles C4'-P-C4' energy: -113.104 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2397.315059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.315059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.398442 (E_RNA) where: Base-Base interactions energy: -1629.881 where: short stacking energy: -689.388 Base-Backbone interact. energy: -4.146 local terms energy: -769.371841 where: bonds (distance) C4'-P energy: -142.467 bonds (distance) P-C4' energy: -167.135 flat angles C4'-P-C4' energy: -152.065 flat angles P-C4'-P energy: -103.498 tors. eta vs tors. theta energy: -204.207 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2365.053451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.053451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.234375 (E_RNA) where: Base-Base interactions energy: -1620.415 where: short stacking energy: -677.752 Base-Backbone interact. energy: -4.784 local terms energy: -744.036057 where: bonds (distance) C4'-P energy: -148.929 bonds (distance) P-C4' energy: -144.321 flat angles C4'-P-C4' energy: -152.062 flat angles P-C4'-P energy: -86.038 tors. eta vs tors. theta energy: -212.686 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2295.387612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.387612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.419162 (E_RNA) where: Base-Base interactions energy: -1582.813 where: short stacking energy: -665.040 Base-Backbone interact. energy: 2.285 local terms energy: -716.890899 where: bonds (distance) C4'-P energy: -130.517 bonds (distance) P-C4' energy: -141.549 flat angles C4'-P-C4' energy: -137.418 flat angles P-C4'-P energy: -104.154 tors. eta vs tors. theta energy: -203.252 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2170.436050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.436050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.049233 (E_RNA) where: Base-Base interactions energy: -1478.556 where: short stacking energy: -642.477 Base-Backbone interact. energy: -5.100 local terms energy: -688.392547 where: bonds (distance) C4'-P energy: -121.606 bonds (distance) P-C4' energy: -135.223 flat angles C4'-P-C4' energy: -147.365 flat angles P-C4'-P energy: -85.452 tors. eta vs tors. theta energy: -198.747 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2000.826186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.826186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.495766 (E_RNA) where: Base-Base interactions energy: -1363.639 where: short stacking energy: -554.325 Base-Backbone interact. energy: -4.641 local terms energy: -634.215097 where: bonds (distance) C4'-P energy: -118.030 bonds (distance) P-C4' energy: -106.754 flat angles C4'-P-C4' energy: -144.335 flat angles P-C4'-P energy: -101.014 tors. eta vs tors. theta energy: -164.082 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1793.343435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.343435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.842878 (E_RNA) where: Base-Base interactions energy: -1187.523 where: short stacking energy: -513.325 Base-Backbone interact. energy: 1.294 local terms energy: -609.614440 where: bonds (distance) C4'-P energy: -123.546 bonds (distance) P-C4' energy: -134.068 flat angles C4'-P-C4' energy: -125.851 flat angles P-C4'-P energy: -73.172 tors. eta vs tors. theta energy: -152.977 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1691.832549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.832549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.995041 (E_RNA) where: Base-Base interactions energy: -1165.295 where: short stacking energy: -502.982 Base-Backbone interact. energy: -0.641 local terms energy: -530.059480 where: bonds (distance) C4'-P energy: -99.493 bonds (distance) P-C4' energy: -106.269 flat angles C4'-P-C4' energy: -128.546 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -135.125 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1475.693944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.693944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.257991 (E_RNA) where: Base-Base interactions energy: -973.542 where: short stacking energy: -403.581 Base-Backbone interact. energy: -2.887 local terms energy: -507.829601 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -114.213 flat angles C4'-P-C4' energy: -123.603 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -105.899 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1400.791370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.791370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.889612 (E_RNA) where: Base-Base interactions energy: -947.457 where: short stacking energy: -385.477 Base-Backbone interact. energy: -2.218 local terms energy: -454.214564 where: bonds (distance) C4'-P energy: -91.253 bonds (distance) P-C4' energy: -99.097 flat angles C4'-P-C4' energy: -120.585 flat angles P-C4'-P energy: -69.475 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1317.199911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.640632 (E_RNA) where: Base-Base interactions energy: -856.339 where: short stacking energy: -361.584 Base-Backbone interact. energy: -3.999 local terms energy: -465.302588 where: bonds (distance) C4'-P energy: -86.611 bonds (distance) P-C4' energy: -121.239 flat angles C4'-P-C4' energy: -98.108 flat angles P-C4'-P energy: -74.284 tors. eta vs tors. theta energy: -85.061 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2399.116583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.116583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.875955 (E_RNA) where: Base-Base interactions energy: -1657.790 where: short stacking energy: -727.077 Base-Backbone interact. energy: -3.222 local terms energy: -743.863430 where: bonds (distance) C4'-P energy: -129.307 bonds (distance) P-C4' energy: -135.949 flat angles C4'-P-C4' energy: -163.523 flat angles P-C4'-P energy: -98.306 tors. eta vs tors. theta energy: -216.778 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2376.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.712217 (E_RNA) where: Base-Base interactions energy: -1623.565 where: short stacking energy: -688.214 Base-Backbone interact. energy: -1.911 local terms energy: -755.235656 where: bonds (distance) C4'-P energy: -135.295 bonds (distance) P-C4' energy: -147.292 flat angles C4'-P-C4' energy: -149.268 flat angles P-C4'-P energy: -102.125 tors. eta vs tors. theta energy: -221.256 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2268.396074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.396074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.007608 (E_RNA) where: Base-Base interactions energy: -1562.028 where: short stacking energy: -646.620 Base-Backbone interact. energy: -0.079 local terms energy: -707.900626 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -122.144 flat angles C4'-P-C4' energy: -158.484 flat angles P-C4'-P energy: -98.500 tors. eta vs tors. theta energy: -205.347 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2117.631467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.631467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.596707 (E_RNA) where: Base-Base interactions energy: -1421.918 where: short stacking energy: -612.646 Base-Backbone interact. energy: 0.390 local terms energy: -698.069587 where: bonds (distance) C4'-P energy: -136.496 bonds (distance) P-C4' energy: -127.333 flat angles C4'-P-C4' energy: -149.614 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -186.462 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2006.762518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.762518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.941773 (E_RNA) where: Base-Base interactions energy: -1365.998 where: short stacking energy: -592.419 Base-Backbone interact. energy: -2.682 local terms energy: -640.262454 where: bonds (distance) C4'-P energy: -129.897 bonds (distance) P-C4' energy: -124.628 flat angles C4'-P-C4' energy: -129.009 flat angles P-C4'-P energy: -95.064 tors. eta vs tors. theta energy: -161.664 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1834.289365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.289365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.406110 (E_RNA) where: Base-Base interactions energy: -1229.384 where: short stacking energy: -507.911 Base-Backbone interact. energy: -0.695 local terms energy: -607.326326 where: bonds (distance) C4'-P energy: -112.548 bonds (distance) P-C4' energy: -124.253 flat angles C4'-P-C4' energy: -147.174 flat angles P-C4'-P energy: -80.665 tors. eta vs tors. theta energy: -142.686 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1619.051999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.051999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.356556 (E_RNA) where: Base-Base interactions energy: -1053.139 where: short stacking energy: -438.664 Base-Backbone interact. energy: -2.637 local terms energy: -565.580355 where: bonds (distance) C4'-P energy: -113.480 bonds (distance) P-C4' energy: -120.920 flat angles C4'-P-C4' energy: -132.691 flat angles P-C4'-P energy: -78.695 tors. eta vs tors. theta energy: -119.795 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1498.243632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.243632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.884244 (E_RNA) where: Base-Base interactions energy: -993.326 where: short stacking energy: -400.994 Base-Backbone interact. energy: 0.964 local terms energy: -509.521651 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -111.743 flat angles C4'-P-C4' energy: -123.240 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -103.106 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1407.044601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.044601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.459587 (E_RNA) where: Base-Base interactions energy: -912.853 where: short stacking energy: -387.677 Base-Backbone interact. energy: -0.808 local terms energy: -496.797650 where: bonds (distance) C4'-P energy: -109.023 bonds (distance) P-C4' energy: -104.086 flat angles C4'-P-C4' energy: -106.493 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -99.059 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1283.037589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.037589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.086941 (E_RNA) where: Base-Base interactions energy: -836.496 where: short stacking energy: -366.983 Base-Backbone interact. energy: -2.743 local terms energy: -459.848401 where: bonds (distance) C4'-P energy: -107.402 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -67.056 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2414.903841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.903841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.306844 (E_RNA) where: Base-Base interactions energy: -1654.017 where: short stacking energy: -708.846 Base-Backbone interact. energy: -2.554 local terms energy: -765.736348 where: bonds (distance) C4'-P energy: -140.855 bonds (distance) P-C4' energy: -132.177 flat angles C4'-P-C4' energy: -159.259 flat angles P-C4'-P energy: -108.831 tors. eta vs tors. theta energy: -224.615 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2347.683133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.683133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.278048 (E_RNA) where: Base-Base interactions energy: -1618.841 where: short stacking energy: -726.546 Base-Backbone interact. energy: -2.783 local terms energy: -730.653961 where: bonds (distance) C4'-P energy: -111.366 bonds (distance) P-C4' energy: -131.778 flat angles C4'-P-C4' energy: -152.214 flat angles P-C4'-P energy: -111.078 tors. eta vs tors. theta energy: -224.218 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2290.868477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.868477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.545557 (E_RNA) where: Base-Base interactions energy: -1576.888 where: short stacking energy: -643.187 Base-Backbone interact. energy: -4.940 local terms energy: -711.717662 where: bonds (distance) C4'-P energy: -124.001 bonds (distance) P-C4' energy: -131.009 flat angles C4'-P-C4' energy: -151.644 flat angles P-C4'-P energy: -97.602 tors. eta vs tors. theta energy: -207.461 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2089.249008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.249008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.068402 (E_RNA) where: Base-Base interactions energy: -1431.381 where: short stacking energy: -614.886 Base-Backbone interact. energy: 1.109 local terms energy: -660.797181 where: bonds (distance) C4'-P energy: -133.484 bonds (distance) P-C4' energy: -103.135 flat angles C4'-P-C4' energy: -137.943 flat angles P-C4'-P energy: -95.373 tors. eta vs tors. theta energy: -190.862 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2010.207085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.207085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.461596 (E_RNA) where: Base-Base interactions energy: -1356.827 where: short stacking energy: -573.873 Base-Backbone interact. energy: -0.309 local terms energy: -654.325665 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -129.409 flat angles C4'-P-C4' energy: -146.567 flat angles P-C4'-P energy: -95.284 tors. eta vs tors. theta energy: -173.937 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1861.044422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.044422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.850027 (E_RNA) where: Base-Base interactions energy: -1255.831 where: short stacking energy: -535.695 Base-Backbone interact. energy: -3.487 local terms energy: -605.532001 where: bonds (distance) C4'-P energy: -104.349 bonds (distance) P-C4' energy: -127.952 flat angles C4'-P-C4' energy: -144.334 flat angles P-C4'-P energy: -91.676 tors. eta vs tors. theta energy: -137.222 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1581.768053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.768053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.026472 (E_RNA) where: Base-Base interactions energy: -1032.368 where: short stacking energy: -430.716 Base-Backbone interact. energy: -0.886 local terms energy: -551.771853 where: bonds (distance) C4'-P energy: -113.756 bonds (distance) P-C4' energy: -104.116 flat angles C4'-P-C4' energy: -127.137 flat angles P-C4'-P energy: -88.501 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1482.019747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.019747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.903167 (E_RNA) where: Base-Base interactions energy: -966.910 where: short stacking energy: -406.470 Base-Backbone interact. energy: 5.818 local terms energy: -525.810387 where: bonds (distance) C4'-P energy: -125.345 bonds (distance) P-C4' energy: -125.829 flat angles C4'-P-C4' energy: -104.335 flat angles P-C4'-P energy: -58.624 tors. eta vs tors. theta energy: -111.677 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1390.596821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.596821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.407316 (E_RNA) where: Base-Base interactions energy: -879.669 where: short stacking energy: -373.936 Base-Backbone interact. energy: 3.119 local terms energy: -522.857526 where: bonds (distance) C4'-P energy: -121.414 bonds (distance) P-C4' energy: -111.235 flat angles C4'-P-C4' energy: -125.264 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -95.796 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1290.373801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.373801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.924764 (E_RNA) where: Base-Base interactions energy: -829.494 where: short stacking energy: -355.287 Base-Backbone interact. energy: 2.873 local terms energy: -475.303428 where: bonds (distance) C4'-P energy: -105.116 bonds (distance) P-C4' energy: -117.209 flat angles C4'-P-C4' energy: -112.797 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2391.260890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.260890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.924085 (E_RNA) where: Base-Base interactions energy: -1634.319 where: short stacking energy: -694.386 Base-Backbone interact. energy: 3.206 local terms energy: -766.811305 where: bonds (distance) C4'-P energy: -131.308 bonds (distance) P-C4' energy: -138.848 flat angles C4'-P-C4' energy: -159.782 flat angles P-C4'-P energy: -113.961 tors. eta vs tors. theta energy: -222.913 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2357.663569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.663569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.036668 (E_RNA) where: Base-Base interactions energy: -1583.720 where: short stacking energy: -697.775 Base-Backbone interact. energy: -1.220 local terms energy: -777.096707 where: bonds (distance) C4'-P energy: -135.928 bonds (distance) P-C4' energy: -144.547 flat angles C4'-P-C4' energy: -167.405 flat angles P-C4'-P energy: -105.617 tors. eta vs tors. theta energy: -223.600 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2333.921476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.921476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.477063 (E_RNA) where: Base-Base interactions energy: -1614.821 where: short stacking energy: -637.900 Base-Backbone interact. energy: -6.562 local terms energy: -714.093972 where: bonds (distance) C4'-P energy: -129.760 bonds (distance) P-C4' energy: -131.466 flat angles C4'-P-C4' energy: -159.413 flat angles P-C4'-P energy: -90.732 tors. eta vs tors. theta energy: -202.724 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2093.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.376691 (E_RNA) where: Base-Base interactions energy: -1412.935 where: short stacking energy: -606.422 Base-Backbone interact. energy: 3.723 local terms energy: -686.164819 where: bonds (distance) C4'-P energy: -115.643 bonds (distance) P-C4' energy: -136.260 flat angles C4'-P-C4' energy: -149.750 flat angles P-C4'-P energy: -100.589 tors. eta vs tors. theta energy: -183.923 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2015.802620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.802620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.462231 (E_RNA) where: Base-Base interactions energy: -1358.284 where: short stacking energy: -556.811 Base-Backbone interact. energy: -0.531 local terms energy: -659.647144 where: bonds (distance) C4'-P energy: -119.710 bonds (distance) P-C4' energy: -120.950 flat angles C4'-P-C4' energy: -156.787 flat angles P-C4'-P energy: -94.915 tors. eta vs tors. theta energy: -167.285 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1888.586081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.586081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.347964 (E_RNA) where: Base-Base interactions energy: -1239.637 where: short stacking energy: -519.708 Base-Backbone interact. energy: 2.017 local terms energy: -656.727660 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -140.592 flat angles C4'-P-C4' energy: -146.768 flat angles P-C4'-P energy: -93.561 tors. eta vs tors. theta energy: -154.610 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1622.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.597861 (E_RNA) where: Base-Base interactions energy: -1063.297 where: short stacking energy: -443.608 Base-Backbone interact. energy: -4.624 local terms energy: -556.676423 where: bonds (distance) C4'-P energy: -92.974 bonds (distance) P-C4' energy: -128.387 flat angles C4'-P-C4' energy: -141.995 flat angles P-C4'-P energy: -74.058 tors. eta vs tors. theta energy: -119.264 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1591.418702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.418702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.563720 (E_RNA) where: Base-Base interactions energy: -1054.534 where: short stacking energy: -492.126 Base-Backbone interact. energy: 1.159 local terms energy: -547.188648 where: bonds (distance) C4'-P energy: -114.089 bonds (distance) P-C4' energy: -110.269 flat angles C4'-P-C4' energy: -123.930 flat angles P-C4'-P energy: -67.655 tors. eta vs tors. theta energy: -131.245 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1431.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.371476 (E_RNA) where: Base-Base interactions energy: -955.067 where: short stacking energy: -418.684 Base-Backbone interact. energy: -0.906 local terms energy: -485.398687 where: bonds (distance) C4'-P energy: -111.071 bonds (distance) P-C4' energy: -97.669 flat angles C4'-P-C4' energy: -128.188 flat angles P-C4'-P energy: -55.936 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1328.923157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.923157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.881269 (E_RNA) where: Base-Base interactions energy: -850.317 where: short stacking energy: -362.656 Base-Backbone interact. energy: 0.779 local terms energy: -493.343131 where: bonds (distance) C4'-P energy: -112.613 bonds (distance) P-C4' energy: -120.290 flat angles C4'-P-C4' energy: -102.051 flat angles P-C4'-P energy: -77.872 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2406.836579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.559941 (E_RNA) where: Base-Base interactions energy: -1641.810 where: short stacking energy: -689.183 Base-Backbone interact. energy: -4.186 local terms energy: -765.563533 where: bonds (distance) C4'-P energy: -142.999 bonds (distance) P-C4' energy: -150.732 flat angles C4'-P-C4' energy: -149.444 flat angles P-C4'-P energy: -106.953 tors. eta vs tors. theta energy: -215.436 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2353.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.195835 (E_RNA) where: Base-Base interactions energy: -1621.348 where: short stacking energy: -679.372 Base-Backbone interact. energy: -5.613 local terms energy: -730.235669 where: bonds (distance) C4'-P energy: -123.901 bonds (distance) P-C4' energy: -131.964 flat angles C4'-P-C4' energy: -154.395 flat angles P-C4'-P energy: -102.447 tors. eta vs tors. theta energy: -217.529 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2281.487102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.487102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.246800 (E_RNA) where: Base-Base interactions energy: -1563.031 where: short stacking energy: -661.255 Base-Backbone interact. energy: -0.479 local terms energy: -720.736097 where: bonds (distance) C4'-P energy: -129.949 bonds (distance) P-C4' energy: -128.607 flat angles C4'-P-C4' energy: -158.786 flat angles P-C4'-P energy: -92.762 tors. eta vs tors. theta energy: -210.631 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2127.623979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.623979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.818059 (E_RNA) where: Base-Base interactions energy: -1427.895 where: short stacking energy: -609.629 Base-Backbone interact. energy: 1.518 local terms energy: -702.440797 where: bonds (distance) C4'-P energy: -120.468 bonds (distance) P-C4' energy: -128.197 flat angles C4'-P-C4' energy: -156.155 flat angles P-C4'-P energy: -107.473 tors. eta vs tors. theta energy: -190.147 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2023.166916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.166916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.208558 (E_RNA) where: Base-Base interactions energy: -1358.385 where: short stacking energy: -569.589 Base-Backbone interact. energy: 0.427 local terms energy: -669.250523 where: bonds (distance) C4'-P energy: -130.559 bonds (distance) P-C4' energy: -136.937 flat angles C4'-P-C4' energy: -137.777 flat angles P-C4'-P energy: -90.981 tors. eta vs tors. theta energy: -172.997 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1843.682059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.682059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.790753 (E_RNA) where: Base-Base interactions energy: -1235.973 where: short stacking energy: -527.539 Base-Backbone interact. energy: -1.874 local terms energy: -608.943647 where: bonds (distance) C4'-P energy: -137.812 bonds (distance) P-C4' energy: -114.844 flat angles C4'-P-C4' energy: -129.264 flat angles P-C4'-P energy: -83.794 tors. eta vs tors. theta energy: -143.230 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1610.915293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.915293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.566767 (E_RNA) where: Base-Base interactions energy: -1053.219 where: short stacking energy: -473.914 Base-Backbone interact. energy: -0.783 local terms energy: -568.565070 where: bonds (distance) C4'-P energy: -116.132 bonds (distance) P-C4' energy: -111.046 flat angles C4'-P-C4' energy: -125.237 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -124.146 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1558.430886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.430886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.365747 (E_RNA) where: Base-Base interactions energy: -1052.856 where: short stacking energy: -439.754 Base-Backbone interact. energy: 0.425 local terms energy: -511.935066 where: bonds (distance) C4'-P energy: -105.159 bonds (distance) P-C4' energy: -102.760 flat angles C4'-P-C4' energy: -125.814 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -117.182 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1455.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.235082 (E_RNA) where: Base-Base interactions energy: -941.983 where: short stacking energy: -392.243 Base-Backbone interact. energy: -3.806 local terms energy: -517.446439 where: bonds (distance) C4'-P energy: -100.918 bonds (distance) P-C4' energy: -110.182 flat angles C4'-P-C4' energy: -111.630 flat angles P-C4'-P energy: -87.405 tors. eta vs tors. theta energy: -107.311 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1302.546945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.546945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.928657 (E_RNA) where: Base-Base interactions energy: -832.654 where: short stacking energy: -342.477 Base-Backbone interact. energy: -2.379 local terms energy: -473.895129 where: bonds (distance) C4'-P energy: -120.138 bonds (distance) P-C4' energy: -106.255 flat angles C4'-P-C4' energy: -125.540 flat angles P-C4'-P energy: -72.421 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2393.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.203070 (E_RNA) where: Base-Base interactions energy: -1660.756 where: short stacking energy: -676.331 Base-Backbone interact. energy: -2.611 local terms energy: -736.836421 where: bonds (distance) C4'-P energy: -136.753 bonds (distance) P-C4' energy: -136.856 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -204.231 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2334.839418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.839418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.321030 (E_RNA) where: Base-Base interactions energy: -1587.919 where: short stacking energy: -674.777 Base-Backbone interact. energy: -3.523 local terms energy: -747.879016 where: bonds (distance) C4'-P energy: -135.202 bonds (distance) P-C4' energy: -147.318 flat angles C4'-P-C4' energy: -153.242 flat angles P-C4'-P energy: -96.863 tors. eta vs tors. theta energy: -215.254 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2267.749324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.128421 (E_RNA) where: Base-Base interactions energy: -1549.944 where: short stacking energy: -644.783 Base-Backbone interact. energy: -6.942 local terms energy: -714.243042 where: bonds (distance) C4'-P energy: -127.494 bonds (distance) P-C4' energy: -127.455 flat angles C4'-P-C4' energy: -148.726 flat angles P-C4'-P energy: -104.152 tors. eta vs tors. theta energy: -206.416 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2145.857642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.857642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.868195 (E_RNA) where: Base-Base interactions energy: -1449.975 where: short stacking energy: -615.122 Base-Backbone interact. energy: -4.420 local terms energy: -693.473421 where: bonds (distance) C4'-P energy: -122.479 bonds (distance) P-C4' energy: -138.536 flat angles C4'-P-C4' energy: -142.723 flat angles P-C4'-P energy: -103.974 tors. eta vs tors. theta energy: -185.761 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2013.681916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.681916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.518442 (E_RNA) where: Base-Base interactions energy: -1325.866 where: short stacking energy: -578.960 Base-Backbone interact. energy: -1.031 local terms energy: -689.621687 where: bonds (distance) C4'-P energy: -132.360 bonds (distance) P-C4' energy: -129.628 flat angles C4'-P-C4' energy: -150.228 flat angles P-C4'-P energy: -100.598 tors. eta vs tors. theta energy: -176.809 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1834.493997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.493997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.412520 (E_RNA) where: Base-Base interactions energy: -1232.263 where: short stacking energy: -529.991 Base-Backbone interact. energy: -4.794 local terms energy: -601.355046 where: bonds (distance) C4'-P energy: -117.175 bonds (distance) P-C4' energy: -128.841 flat angles C4'-P-C4' energy: -135.115 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -138.526 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1565.257877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.257877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.036414 (E_RNA) where: Base-Base interactions energy: -1016.887 where: short stacking energy: -434.421 Base-Backbone interact. energy: -1.085 local terms energy: -549.063669 where: bonds (distance) C4'-P energy: -120.332 bonds (distance) P-C4' energy: -118.642 flat angles C4'-P-C4' energy: -122.045 flat angles P-C4'-P energy: -82.185 tors. eta vs tors. theta energy: -105.860 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1535.927526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.927526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.396440 (E_RNA) where: Base-Base interactions energy: -991.702 where: short stacking energy: -425.671 Base-Backbone interact. energy: 2.146 local terms energy: -560.840154 where: bonds (distance) C4'-P energy: -119.770 bonds (distance) P-C4' energy: -114.899 flat angles C4'-P-C4' energy: -128.964 flat angles P-C4'-P energy: -82.458 tors. eta vs tors. theta energy: -114.749 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1439.291768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.291768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.943774 (E_RNA) where: Base-Base interactions energy: -922.641 where: short stacking energy: -384.560 Base-Backbone interact. energy: -0.401 local terms energy: -521.901248 where: bonds (distance) C4'-P energy: -115.177 bonds (distance) P-C4' energy: -123.537 flat angles C4'-P-C4' energy: -129.840 flat angles P-C4'-P energy: -67.978 tors. eta vs tors. theta energy: -85.369 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1333.731469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.731469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.672439 (E_RNA) where: Base-Base interactions energy: -876.539 where: short stacking energy: -377.168 Base-Backbone interact. energy: 2.574 local terms energy: -464.707369 where: bonds (distance) C4'-P energy: -96.373 bonds (distance) P-C4' energy: -92.591 flat angles C4'-P-C4' energy: -125.159 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -85.163 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2392.319069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.319069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.785704 (E_RNA) where: Base-Base interactions energy: -1648.192 where: short stacking energy: -707.263 Base-Backbone interact. energy: 3.988 local terms energy: -756.581070 where: bonds (distance) C4'-P energy: -136.365 bonds (distance) P-C4' energy: -137.068 flat angles C4'-P-C4' energy: -156.216 flat angles P-C4'-P energy: -107.266 tors. eta vs tors. theta energy: -219.667 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2324.297960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.297960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.772157 (E_RNA) where: Base-Base interactions energy: -1594.554 where: short stacking energy: -671.851 Base-Backbone interact. energy: -2.051 local terms energy: -732.167418 where: bonds (distance) C4'-P energy: -143.598 bonds (distance) P-C4' energy: -133.699 flat angles C4'-P-C4' energy: -163.412 flat angles P-C4'-P energy: -81.940 tors. eta vs tors. theta energy: -209.519 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2209.466573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.466573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.217734 (E_RNA) where: Base-Base interactions energy: -1519.831 where: short stacking energy: -634.583 Base-Backbone interact. energy: -8.427 local terms energy: -684.959688 where: bonds (distance) C4'-P energy: -127.709 bonds (distance) P-C4' energy: -138.810 flat angles C4'-P-C4' energy: -132.892 flat angles P-C4'-P energy: -98.323 tors. eta vs tors. theta energy: -187.226 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2123.600290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.600290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.898036 (E_RNA) where: Base-Base interactions energy: -1435.079 where: short stacking energy: -595.500 Base-Backbone interact. energy: 1.265 local terms energy: -692.084405 where: bonds (distance) C4'-P energy: -117.013 bonds (distance) P-C4' energy: -126.496 flat angles C4'-P-C4' energy: -153.266 flat angles P-C4'-P energy: -103.072 tors. eta vs tors. theta energy: -192.237 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1998.738736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.738736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.471383 (E_RNA) where: Base-Base interactions energy: -1350.425 where: short stacking energy: -577.892 Base-Backbone interact. energy: -0.364 local terms energy: -649.683152 where: bonds (distance) C4'-P energy: -129.555 bonds (distance) P-C4' energy: -130.429 flat angles C4'-P-C4' energy: -140.197 flat angles P-C4'-P energy: -88.952 tors. eta vs tors. theta energy: -160.550 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1851.061111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.061111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.996795 (E_RNA) where: Base-Base interactions energy: -1259.911 where: short stacking energy: -563.074 Base-Backbone interact. energy: -2.976 local terms energy: -590.109197 where: bonds (distance) C4'-P energy: -110.922 bonds (distance) P-C4' energy: -131.352 flat angles C4'-P-C4' energy: -128.174 flat angles P-C4'-P energy: -67.031 tors. eta vs tors. theta energy: -152.629 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1605.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.325044 (E_RNA) where: Base-Base interactions energy: -1058.389 where: short stacking energy: -453.902 Base-Backbone interact. energy: -1.289 local terms energy: -551.647585 where: bonds (distance) C4'-P energy: -114.874 bonds (distance) P-C4' energy: -129.299 flat angles C4'-P-C4' energy: -121.251 flat angles P-C4'-P energy: -71.591 tors. eta vs tors. theta energy: -114.633 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1505.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.265671 (E_RNA) where: Base-Base interactions energy: -1020.579 where: short stacking energy: -431.839 Base-Backbone interact. energy: -5.566 local terms energy: -488.120999 where: bonds (distance) C4'-P energy: -98.150 bonds (distance) P-C4' energy: -112.257 flat angles C4'-P-C4' energy: -101.447 flat angles P-C4'-P energy: -76.998 tors. eta vs tors. theta energy: -99.269 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1452.455247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.455247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.316190 (E_RNA) where: Base-Base interactions energy: -945.790 where: short stacking energy: -398.521 Base-Backbone interact. energy: -2.326 local terms energy: -509.200060 where: bonds (distance) C4'-P energy: -118.207 bonds (distance) P-C4' energy: -103.982 flat angles C4'-P-C4' energy: -117.803 flat angles P-C4'-P energy: -67.524 tors. eta vs tors. theta energy: -101.684 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1338.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.206230 (E_RNA) where: Base-Base interactions energy: -864.496 where: short stacking energy: -363.839 Base-Backbone interact. energy: -0.559 local terms energy: -487.151518 where: bonds (distance) C4'-P energy: -108.530 bonds (distance) P-C4' energy: -114.315 flat angles C4'-P-C4' energy: -114.220 flat angles P-C4'-P energy: -72.759 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2368.160227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.160227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.074944 (E_RNA) where: Base-Base interactions energy: -1607.389 where: short stacking energy: -675.259 Base-Backbone interact. energy: -3.456 local terms energy: -764.229656 where: bonds (distance) C4'-P energy: -134.455 bonds (distance) P-C4' energy: -139.806 flat angles C4'-P-C4' energy: -156.847 flat angles P-C4'-P energy: -111.167 tors. eta vs tors. theta energy: -221.955 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2329.635614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.635614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.710468 (E_RNA) where: Base-Base interactions energy: -1606.362 where: short stacking energy: -679.361 Base-Backbone interact. energy: -4.097 local terms energy: -724.251411 where: bonds (distance) C4'-P energy: -134.770 bonds (distance) P-C4' energy: -138.232 flat angles C4'-P-C4' energy: -147.071 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -211.987 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2291.353855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.353855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.178494 (E_RNA) where: Base-Base interactions energy: -1577.854 where: short stacking energy: -635.593 Base-Backbone interact. energy: -2.978 local terms energy: -714.346258 where: bonds (distance) C4'-P energy: -129.855 bonds (distance) P-C4' energy: -144.211 flat angles C4'-P-C4' energy: -148.443 flat angles P-C4'-P energy: -96.198 tors. eta vs tors. theta energy: -195.639 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2139.795196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.795196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.087951 (E_RNA) where: Base-Base interactions energy: -1459.122 where: short stacking energy: -615.667 Base-Backbone interact. energy: -2.328 local terms energy: -679.637417 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -120.030 flat angles C4'-P-C4' energy: -150.550 flat angles P-C4'-P energy: -105.346 tors. eta vs tors. theta energy: -181.490 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2061.839239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.839239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.999582 (E_RNA) where: Base-Base interactions energy: -1383.304 where: short stacking energy: -585.610 Base-Backbone interact. energy: -2.410 local terms energy: -677.285956 where: bonds (distance) C4'-P energy: -119.235 bonds (distance) P-C4' energy: -143.160 flat angles C4'-P-C4' energy: -139.922 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -180.729 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1901.585960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.585960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.109959 (E_RNA) where: Base-Base interactions energy: -1274.682 where: short stacking energy: -526.611 Base-Backbone interact. energy: 1.962 local terms energy: -632.389704 where: bonds (distance) C4'-P energy: -128.875 bonds (distance) P-C4' energy: -133.470 flat angles C4'-P-C4' energy: -134.482 flat angles P-C4'-P energy: -87.679 tors. eta vs tors. theta energy: -147.884 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1574.838392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.838392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.646397 (E_RNA) where: Base-Base interactions energy: -1022.658 where: short stacking energy: -463.533 Base-Backbone interact. energy: -3.272 local terms energy: -553.715516 where: bonds (distance) C4'-P energy: -121.087 bonds (distance) P-C4' energy: -116.317 flat angles C4'-P-C4' energy: -130.192 flat angles P-C4'-P energy: -79.408 tors. eta vs tors. theta energy: -106.712 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1479.157365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.157365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.765553 (E_RNA) where: Base-Base interactions energy: -962.716 where: short stacking energy: -414.254 Base-Backbone interact. energy: 0.365 local terms energy: -528.414523 where: bonds (distance) C4'-P energy: -104.984 bonds (distance) P-C4' energy: -101.518 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -75.467 tors. eta vs tors. theta energy: -116.335 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1481.094637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.094637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.337890 (E_RNA) where: Base-Base interactions energy: -950.524 where: short stacking energy: -419.076 Base-Backbone interact. energy: 4.851 local terms energy: -544.664198 where: bonds (distance) C4'-P energy: -109.458 bonds (distance) P-C4' energy: -121.384 flat angles C4'-P-C4' energy: -120.053 flat angles P-C4'-P energy: -67.934 tors. eta vs tors. theta energy: -125.836 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1321.089721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.089721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.677936 (E_RNA) where: Base-Base interactions energy: -835.997 where: short stacking energy: -356.165 Base-Backbone interact. energy: 2.190 local terms energy: -496.870962 where: bonds (distance) C4'-P energy: -109.892 bonds (distance) P-C4' energy: -124.742 flat angles C4'-P-C4' energy: -109.565 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2406.992963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.992963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.039961 (E_RNA) where: Base-Base interactions energy: -1639.463 where: short stacking energy: -694.671 Base-Backbone interact. energy: 3.091 local terms energy: -776.667073 where: bonds (distance) C4'-P energy: -139.357 bonds (distance) P-C4' energy: -151.417 flat angles C4'-P-C4' energy: -154.827 flat angles P-C4'-P energy: -111.083 tors. eta vs tors. theta energy: -219.983 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2349.966150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.966150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.025163 (E_RNA) where: Base-Base interactions energy: -1596.434 where: short stacking energy: -708.783 Base-Backbone interact. energy: -6.176 local terms energy: -751.415292 where: bonds (distance) C4'-P energy: -133.733 bonds (distance) P-C4' energy: -144.027 flat angles C4'-P-C4' energy: -157.602 flat angles P-C4'-P energy: -104.371 tors. eta vs tors. theta energy: -211.682 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2291.429494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.429494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.715804 (E_RNA) where: Base-Base interactions energy: -1589.406 where: short stacking energy: -623.701 Base-Backbone interact. energy: -1.586 local terms energy: -704.724347 where: bonds (distance) C4'-P energy: -137.927 bonds (distance) P-C4' energy: -121.910 flat angles C4'-P-C4' energy: -155.386 flat angles P-C4'-P energy: -95.233 tors. eta vs tors. theta energy: -194.268 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2117.566674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.566674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.919898 (E_RNA) where: Base-Base interactions energy: -1434.443 where: short stacking energy: -600.584 Base-Backbone interact. energy: -0.632 local terms energy: -684.844320 where: bonds (distance) C4'-P energy: -127.612 bonds (distance) P-C4' energy: -111.942 flat angles C4'-P-C4' energy: -155.452 flat angles P-C4'-P energy: -106.478 tors. eta vs tors. theta energy: -183.360 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2060.303971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.303971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.237851 (E_RNA) where: Base-Base interactions energy: -1404.737 where: short stacking energy: -600.488 Base-Backbone interact. energy: -1.585 local terms energy: -656.915492 where: bonds (distance) C4'-P energy: -111.157 bonds (distance) P-C4' energy: -125.704 flat angles C4'-P-C4' energy: -140.957 flat angles P-C4'-P energy: -96.756 tors. eta vs tors. theta energy: -182.341 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1829.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.232285 (E_RNA) where: Base-Base interactions energy: -1241.024 where: short stacking energy: -531.064 Base-Backbone interact. energy: -2.899 local terms energy: -588.308926 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -99.816 flat angles C4'-P-C4' energy: -135.574 flat angles P-C4'-P energy: -88.055 tors. eta vs tors. theta energy: -140.825 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1573.627637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.627637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.186376 (E_RNA) where: Base-Base interactions energy: -1020.539 where: short stacking energy: -430.206 Base-Backbone interact. energy: -1.415 local terms energy: -554.232255 where: bonds (distance) C4'-P energy: -130.027 bonds (distance) P-C4' energy: -106.595 flat angles C4'-P-C4' energy: -138.888 flat angles P-C4'-P energy: -75.456 tors. eta vs tors. theta energy: -103.267 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1508.549574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.549574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.100151 (E_RNA) where: Base-Base interactions energy: -956.918 where: short stacking energy: -412.727 Base-Backbone interact. energy: 3.685 local terms energy: -559.867651 where: bonds (distance) C4'-P energy: -123.000 bonds (distance) P-C4' energy: -130.659 flat angles C4'-P-C4' energy: -119.045 flat angles P-C4'-P energy: -79.893 tors. eta vs tors. theta energy: -107.270 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1523.959487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.959487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.299817 (E_RNA) where: Base-Base interactions energy: -985.777 where: short stacking energy: -414.200 Base-Backbone interact. energy: 4.267 local terms energy: -545.790528 where: bonds (distance) C4'-P energy: -110.840 bonds (distance) P-C4' energy: -133.927 flat angles C4'-P-C4' energy: -125.621 flat angles P-C4'-P energy: -75.869 tors. eta vs tors. theta energy: -99.533 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1382.971439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.971439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.643645 (E_RNA) where: Base-Base interactions energy: -896.244 where: short stacking energy: -380.608 Base-Backbone interact. energy: -2.397 local terms energy: -494.002674 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -114.429 flat angles C4'-P-C4' energy: -128.007 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2400.208533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.208533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.962115 (E_RNA) where: Base-Base interactions energy: -1644.943 where: short stacking energy: -709.246 Base-Backbone interact. energy: -3.015 local terms energy: -757.004855 where: bonds (distance) C4'-P energy: -141.618 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -156.756 flat angles P-C4'-P energy: -110.387 tors. eta vs tors. theta energy: -219.842 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2372.864643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.864643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.184225 (E_RNA) where: Base-Base interactions energy: -1639.876 where: short stacking energy: -703.577 Base-Backbone interact. energy: -2.864 local terms energy: -737.444122 where: bonds (distance) C4'-P energy: -136.517 bonds (distance) P-C4' energy: -138.456 flat angles C4'-P-C4' energy: -152.795 flat angles P-C4'-P energy: -100.118 tors. eta vs tors. theta energy: -209.558 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2264.674447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.674447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.919869 (E_RNA) where: Base-Base interactions energy: -1540.356 where: short stacking energy: -623.672 Base-Backbone interact. energy: -4.396 local terms energy: -722.167875 where: bonds (distance) C4'-P energy: -142.182 bonds (distance) P-C4' energy: -131.720 flat angles C4'-P-C4' energy: -157.734 flat angles P-C4'-P energy: -95.958 tors. eta vs tors. theta energy: -194.573 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2093.733578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.733578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.845609 (E_RNA) where: Base-Base interactions energy: -1423.910 where: short stacking energy: -600.328 Base-Backbone interact. energy: -0.411 local terms energy: -671.523859 where: bonds (distance) C4'-P energy: -131.596 bonds (distance) P-C4' energy: -126.921 flat angles C4'-P-C4' energy: -153.175 flat angles P-C4'-P energy: -93.694 tors. eta vs tors. theta energy: -166.139 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2079.298994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.298994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.060171 (E_RNA) where: Base-Base interactions energy: -1392.549 where: short stacking energy: -568.584 Base-Backbone interact. energy: 2.299 local terms energy: -690.810434 where: bonds (distance) C4'-P energy: -110.672 bonds (distance) P-C4' energy: -139.919 flat angles C4'-P-C4' energy: -151.686 flat angles P-C4'-P energy: -113.622 tors. eta vs tors. theta energy: -174.911 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1814.897602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.897602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.214656 (E_RNA) where: Base-Base interactions energy: -1194.863 where: short stacking energy: -531.895 Base-Backbone interact. energy: 6.972 local terms energy: -629.324156 where: bonds (distance) C4'-P energy: -114.396 bonds (distance) P-C4' energy: -125.687 flat angles C4'-P-C4' energy: -141.259 flat angles P-C4'-P energy: -92.405 tors. eta vs tors. theta energy: -155.577 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1546.136453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.136453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.947792 (E_RNA) where: Base-Base interactions energy: -1015.455 where: short stacking energy: -437.738 Base-Backbone interact. energy: 5.508 local terms energy: -544.000517 where: bonds (distance) C4'-P energy: -109.285 bonds (distance) P-C4' energy: -130.930 flat angles C4'-P-C4' energy: -129.742 flat angles P-C4'-P energy: -69.012 tors. eta vs tors. theta energy: -105.031 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1479.127841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.127841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.229358 (E_RNA) where: Base-Base interactions energy: -949.750 where: short stacking energy: -407.305 Base-Backbone interact. energy: -0.742 local terms energy: -533.736991 where: bonds (distance) C4'-P energy: -103.804 bonds (distance) P-C4' energy: -128.519 flat angles C4'-P-C4' energy: -133.010 flat angles P-C4'-P energy: -65.329 tors. eta vs tors. theta energy: -103.075 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1495.200103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.200103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.154166 (E_RNA) where: Base-Base interactions energy: -1018.983 where: short stacking energy: -431.980 Base-Backbone interact. energy: -0.220 local terms energy: -482.950675 where: bonds (distance) C4'-P energy: -100.796 bonds (distance) P-C4' energy: -121.248 flat angles C4'-P-C4' energy: -103.075 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -95.799 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1339.338030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.338030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.260519 (E_RNA) where: Base-Base interactions energy: -910.489 where: short stacking energy: -366.121 Base-Backbone interact. energy: 2.804 local terms energy: -436.575773 where: bonds (distance) C4'-P energy: -87.840 bonds (distance) P-C4' energy: -103.564 flat angles C4'-P-C4' energy: -108.307 flat angles P-C4'-P energy: -65.567 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2402.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.237423 (E_RNA) where: Base-Base interactions energy: -1616.593 where: short stacking energy: -693.938 Base-Backbone interact. energy: -7.308 local terms energy: -783.336060 where: bonds (distance) C4'-P energy: -140.324 bonds (distance) P-C4' energy: -140.273 flat angles C4'-P-C4' energy: -170.401 flat angles P-C4'-P energy: -108.757 tors. eta vs tors. theta energy: -223.581 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2368.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.805772 (E_RNA) where: Base-Base interactions energy: -1630.642 where: short stacking energy: -704.101 Base-Backbone interact. energy: -3.021 local terms energy: -745.142988 where: bonds (distance) C4'-P energy: -128.403 bonds (distance) P-C4' energy: -138.627 flat angles C4'-P-C4' energy: -159.465 flat angles P-C4'-P energy: -94.663 tors. eta vs tors. theta energy: -223.984 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2263.106940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.106940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.984294 (E_RNA) where: Base-Base interactions energy: -1569.596 where: short stacking energy: -625.551 Base-Backbone interact. energy: -0.572 local terms energy: -696.816991 where: bonds (distance) C4'-P energy: -118.158 bonds (distance) P-C4' energy: -131.122 flat angles C4'-P-C4' energy: -145.992 flat angles P-C4'-P energy: -109.425 tors. eta vs tors. theta energy: -192.120 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2126.570390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.570390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.704220 (E_RNA) where: Base-Base interactions energy: -1474.525 where: short stacking energy: -640.700 Base-Backbone interact. energy: -5.698 local terms energy: -648.480993 where: bonds (distance) C4'-P energy: -94.404 bonds (distance) P-C4' energy: -123.600 flat angles C4'-P-C4' energy: -132.374 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -203.583 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2092.139502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.139502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.749371 (E_RNA) where: Base-Base interactions energy: -1428.214 where: short stacking energy: -594.935 Base-Backbone interact. energy: -2.341 local terms energy: -663.194371 where: bonds (distance) C4'-P energy: -119.789 bonds (distance) P-C4' energy: -124.559 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -93.782 tors. eta vs tors. theta energy: -175.810 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1836.217539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.217539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.752771 (E_RNA) where: Base-Base interactions energy: -1227.249 where: short stacking energy: -539.528 Base-Backbone interact. energy: -1.558 local terms energy: -609.945748 where: bonds (distance) C4'-P energy: -104.323 bonds (distance) P-C4' energy: -124.470 flat angles C4'-P-C4' energy: -142.070 flat angles P-C4'-P energy: -94.706 tors. eta vs tors. theta energy: -144.377 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1595.923899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.923899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.672959 (E_RNA) where: Base-Base interactions energy: -1034.098 where: short stacking energy: -463.791 Base-Backbone interact. energy: 0.107 local terms energy: -568.681972 where: bonds (distance) C4'-P energy: -111.118 bonds (distance) P-C4' energy: -113.194 flat angles C4'-P-C4' energy: -137.924 flat angles P-C4'-P energy: -85.107 tors. eta vs tors. theta energy: -121.339 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1522.112834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.112834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.857709 (E_RNA) where: Base-Base interactions energy: -1011.729 where: short stacking energy: -450.120 Base-Backbone interact. energy: -1.720 local terms energy: -517.409097 where: bonds (distance) C4'-P energy: -113.294 bonds (distance) P-C4' energy: -115.172 flat angles C4'-P-C4' energy: -108.060 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -107.015 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1461.379137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.379137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.180550 (E_RNA) where: Base-Base interactions energy: -964.489 where: short stacking energy: -411.375 Base-Backbone interact. energy: -1.734 local terms energy: -497.957430 where: bonds (distance) C4'-P energy: -127.838 bonds (distance) P-C4' energy: -112.079 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -102.446 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1303.979070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.979070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.031632 (E_RNA) where: Base-Base interactions energy: -860.108 where: short stacking energy: -362.183 Base-Backbone interact. energy: -2.863 local terms energy: -445.060776 where: bonds (distance) C4'-P energy: -112.072 bonds (distance) P-C4' energy: -109.356 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2440.007340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.007340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.715956 (E_RNA) where: Base-Base interactions energy: -1674.215 where: short stacking energy: -734.513 Base-Backbone interact. energy: 5.002 local terms energy: -774.502343 where: bonds (distance) C4'-P energy: -135.960 bonds (distance) P-C4' energy: -146.703 flat angles C4'-P-C4' energy: -156.337 flat angles P-C4'-P energy: -107.418 tors. eta vs tors. theta energy: -228.084 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2366.823782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.823782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.522389 (E_RNA) where: Base-Base interactions energy: -1615.658 where: short stacking energy: -691.535 Base-Backbone interact. energy: -7.005 local terms energy: -749.859304 where: bonds (distance) C4'-P energy: -142.180 bonds (distance) P-C4' energy: -130.487 flat angles C4'-P-C4' energy: -163.050 flat angles P-C4'-P energy: -101.387 tors. eta vs tors. theta energy: -212.756 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2288.396336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.396336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.336144 (E_RNA) where: Base-Base interactions energy: -1604.925 where: short stacking energy: -623.011 Base-Backbone interact. energy: -5.756 local terms energy: -680.654770 where: bonds (distance) C4'-P energy: -117.278 bonds (distance) P-C4' energy: -127.395 flat angles C4'-P-C4' energy: -143.520 flat angles P-C4'-P energy: -99.018 tors. eta vs tors. theta energy: -193.444 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2151.660264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.660264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.521909 (E_RNA) where: Base-Base interactions energy: -1475.970 where: short stacking energy: -630.903 Base-Backbone interact. energy: -3.698 local terms energy: -673.854284 where: bonds (distance) C4'-P energy: -121.189 bonds (distance) P-C4' energy: -126.057 flat angles C4'-P-C4' energy: -145.897 flat angles P-C4'-P energy: -98.476 tors. eta vs tors. theta energy: -182.235 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2052.210357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.210357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.701455 (E_RNA) where: Base-Base interactions energy: -1408.219 where: short stacking energy: -587.446 Base-Backbone interact. energy: -0.941 local terms energy: -644.541033 where: bonds (distance) C4'-P energy: -103.196 bonds (distance) P-C4' energy: -128.520 flat angles C4'-P-C4' energy: -150.882 flat angles P-C4'-P energy: -89.822 tors. eta vs tors. theta energy: -172.121 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1766.713759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.713759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.242064 (E_RNA) where: Base-Base interactions energy: -1189.725 where: short stacking energy: -516.026 Base-Backbone interact. energy: -0.553 local terms energy: -580.963602 where: bonds (distance) C4'-P energy: -126.826 bonds (distance) P-C4' energy: -121.114 flat angles C4'-P-C4' energy: -135.126 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -128.990 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1562.629945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.629945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.791750 (E_RNA) where: Base-Base interactions energy: -1028.224 where: short stacking energy: -438.683 Base-Backbone interact. energy: 1.065 local terms energy: -539.632662 where: bonds (distance) C4'-P energy: -104.326 bonds (distance) P-C4' energy: -111.209 flat angles C4'-P-C4' energy: -130.024 flat angles P-C4'-P energy: -79.503 tors. eta vs tors. theta energy: -114.570 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1502.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.735845 (E_RNA) where: Base-Base interactions energy: -998.456 where: short stacking energy: -403.957 Base-Backbone interact. energy: 7.032 local terms energy: -515.311706 where: bonds (distance) C4'-P energy: -106.456 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -129.610 flat angles P-C4'-P energy: -74.799 tors. eta vs tors. theta energy: -98.491 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1495.985700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.985700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.776734 (E_RNA) where: Base-Base interactions energy: -995.759 where: short stacking energy: -437.280 Base-Backbone interact. energy: 0.048 local terms energy: -505.065349 where: bonds (distance) C4'-P energy: -99.701 bonds (distance) P-C4' energy: -113.531 flat angles C4'-P-C4' energy: -125.843 flat angles P-C4'-P energy: -71.014 tors. eta vs tors. theta energy: -94.977 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1328.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.376763 (E_RNA) where: Base-Base interactions energy: -857.735 where: short stacking energy: -385.606 Base-Backbone interact. energy: 8.615 local terms energy: -485.256505 where: bonds (distance) C4'-P energy: -103.400 bonds (distance) P-C4' energy: -122.615 flat angles C4'-P-C4' energy: -118.070 flat angles P-C4'-P energy: -76.118 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2437.902429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.902429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.778625 (E_RNA) where: Base-Base interactions energy: -1651.143 where: short stacking energy: -726.574 Base-Backbone interact. energy: -6.111 local terms energy: -784.524890 where: bonds (distance) C4'-P energy: -137.544 bonds (distance) P-C4' energy: -144.432 flat angles C4'-P-C4' energy: -158.635 flat angles P-C4'-P energy: -111.547 tors. eta vs tors. theta energy: -232.366 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2329.550280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.550280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.521045 (E_RNA) where: Base-Base interactions energy: -1587.623 where: short stacking energy: -687.275 Base-Backbone interact. energy: 1.786 local terms energy: -748.683705 where: bonds (distance) C4'-P energy: -129.458 bonds (distance) P-C4' energy: -142.928 flat angles C4'-P-C4' energy: -160.938 flat angles P-C4'-P energy: -96.416 tors. eta vs tors. theta energy: -218.943 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2283.652784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.652784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.670264 (E_RNA) where: Base-Base interactions energy: -1560.290 where: short stacking energy: -632.023 Base-Backbone interact. energy: -0.411 local terms energy: -726.969420 where: bonds (distance) C4'-P energy: -112.352 bonds (distance) P-C4' energy: -144.476 flat angles C4'-P-C4' energy: -148.500 flat angles P-C4'-P energy: -123.781 tors. eta vs tors. theta energy: -197.860 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2126.547559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.547559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.198426 (E_RNA) where: Base-Base interactions energy: -1430.392 where: short stacking energy: -633.791 Base-Backbone interact. energy: -1.634 local terms energy: -696.171701 where: bonds (distance) C4'-P energy: -128.396 bonds (distance) P-C4' energy: -130.121 flat angles C4'-P-C4' energy: -153.673 flat angles P-C4'-P energy: -91.211 tors. eta vs tors. theta energy: -192.770 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2048.647350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.647350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.356520 (E_RNA) where: Base-Base interactions energy: -1394.081 where: short stacking energy: -603.061 Base-Backbone interact. energy: -0.738 local terms energy: -655.537681 where: bonds (distance) C4'-P energy: -123.609 bonds (distance) P-C4' energy: -117.885 flat angles C4'-P-C4' energy: -139.986 flat angles P-C4'-P energy: -79.129 tors. eta vs tors. theta energy: -194.929 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1858.768758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.768758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.164936 (E_RNA) where: Base-Base interactions energy: -1251.984 where: short stacking energy: -533.622 Base-Backbone interact. energy: -0.004 local terms energy: -609.176930 where: bonds (distance) C4'-P energy: -106.013 bonds (distance) P-C4' energy: -120.129 flat angles C4'-P-C4' energy: -146.490 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -153.335 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1548.069936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.069936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.631398 (E_RNA) where: Base-Base interactions energy: -1015.641 where: short stacking energy: -445.234 Base-Backbone interact. energy: -4.004 local terms energy: -534.986161 where: bonds (distance) C4'-P energy: -99.408 bonds (distance) P-C4' energy: -116.127 flat angles C4'-P-C4' energy: -130.821 flat angles P-C4'-P energy: -79.539 tors. eta vs tors. theta energy: -109.091 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1520.434003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.434003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.651966 (E_RNA) where: Base-Base interactions energy: -983.921 where: short stacking energy: -446.523 Base-Backbone interact. energy: -3.812 local terms energy: -537.918780 where: bonds (distance) C4'-P energy: -92.517 bonds (distance) P-C4' energy: -128.242 flat angles C4'-P-C4' energy: -115.202 flat angles P-C4'-P energy: -75.768 tors. eta vs tors. theta energy: -126.190 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1398.516672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.516672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.528689 (E_RNA) where: Base-Base interactions energy: -914.628 where: short stacking energy: -372.827 Base-Backbone interact. energy: -0.944 local terms energy: -492.956176 where: bonds (distance) C4'-P energy: -106.008 bonds (distance) P-C4' energy: -116.812 flat angles C4'-P-C4' energy: -130.761 flat angles P-C4'-P energy: -64.713 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1315.298483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.298483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.729563 (E_RNA) where: Base-Base interactions energy: -877.661 where: short stacking energy: -376.731 Base-Backbone interact. energy: 0.530 local terms energy: -440.598505 where: bonds (distance) C4'-P energy: -95.667 bonds (distance) P-C4' energy: -110.477 flat angles C4'-P-C4' energy: -99.716 flat angles P-C4'-P energy: -58.036 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2406.038125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.810737 (E_RNA) where: Base-Base interactions energy: -1617.895 where: short stacking energy: -706.523 Base-Backbone interact. energy: -4.739 local terms energy: -788.177462 where: bonds (distance) C4'-P energy: -138.565 bonds (distance) P-C4' energy: -153.927 flat angles C4'-P-C4' energy: -158.850 flat angles P-C4'-P energy: -109.877 tors. eta vs tors. theta energy: -226.960 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2331.184315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.184315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.082890 (E_RNA) where: Base-Base interactions energy: -1608.896 where: short stacking energy: -686.008 Base-Backbone interact. energy: 4.596 local terms energy: -732.782451 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -129.639 flat angles C4'-P-C4' energy: -156.246 flat angles P-C4'-P energy: -110.086 tors. eta vs tors. theta energy: -203.742 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2280.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.250446 (E_RNA) where: Base-Base interactions energy: -1557.373 where: short stacking energy: -633.534 Base-Backbone interact. energy: -4.703 local terms energy: -721.175010 where: bonds (distance) C4'-P energy: -112.697 bonds (distance) P-C4' energy: -137.585 flat angles C4'-P-C4' energy: -159.818 flat angles P-C4'-P energy: -113.822 tors. eta vs tors. theta energy: -197.253 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2107.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.717462 (E_RNA) where: Base-Base interactions energy: -1396.648 where: short stacking energy: -619.033 Base-Backbone interact. energy: -3.232 local terms energy: -708.836905 where: bonds (distance) C4'-P energy: -139.750 bonds (distance) P-C4' energy: -118.166 flat angles C4'-P-C4' energy: -152.142 flat angles P-C4'-P energy: -106.621 tors. eta vs tors. theta energy: -192.157 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2032.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.355002 (E_RNA) where: Base-Base interactions energy: -1424.451 where: short stacking energy: -596.574 Base-Backbone interact. energy: 1.204 local terms energy: -610.107517 where: bonds (distance) C4'-P energy: -120.606 bonds (distance) P-C4' energy: -113.566 flat angles C4'-P-C4' energy: -140.258 flat angles P-C4'-P energy: -69.583 tors. eta vs tors. theta energy: -166.094 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1822.634451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.634451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.322259 (E_RNA) where: Base-Base interactions energy: -1216.860 where: short stacking energy: -521.048 Base-Backbone interact. energy: -0.352 local terms energy: -608.110866 where: bonds (distance) C4'-P energy: -120.034 bonds (distance) P-C4' energy: -127.135 flat angles C4'-P-C4' energy: -140.675 flat angles P-C4'-P energy: -68.826 tors. eta vs tors. theta energy: -151.441 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1608.786392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.786392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.714778 (E_RNA) where: Base-Base interactions energy: -1060.377 where: short stacking energy: -470.649 Base-Backbone interact. energy: -3.620 local terms energy: -547.718193 where: bonds (distance) C4'-P energy: -110.537 bonds (distance) P-C4' energy: -108.258 flat angles C4'-P-C4' energy: -127.119 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -121.461 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1507.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.307497 (E_RNA) where: Base-Base interactions energy: -990.316 where: short stacking energy: -428.812 Base-Backbone interact. energy: -1.196 local terms energy: -519.795295 where: bonds (distance) C4'-P energy: -99.812 bonds (distance) P-C4' energy: -131.301 flat angles C4'-P-C4' energy: -117.905 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -114.500 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1395.067081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.067081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.889187 (E_RNA) where: Base-Base interactions energy: -907.396 where: short stacking energy: -403.460 Base-Backbone interact. energy: -0.963 local terms energy: -494.530160 where: bonds (distance) C4'-P energy: -98.871 bonds (distance) P-C4' energy: -122.040 flat angles C4'-P-C4' energy: -112.865 flat angles P-C4'-P energy: -67.405 tors. eta vs tors. theta energy: -93.349 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1326.142453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.142453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.063497 (E_RNA) where: Base-Base interactions energy: -848.922 where: short stacking energy: -359.402 Base-Backbone interact. energy: -0.632 local terms energy: -479.508760 where: bonds (distance) C4'-P energy: -104.716 bonds (distance) P-C4' energy: -112.934 flat angles C4'-P-C4' energy: -103.288 flat angles P-C4'-P energy: -69.292 tors. eta vs tors. theta energy: -89.279 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2427.581106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.581106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.268282 (E_RNA) where: Base-Base interactions energy: -1643.417 where: short stacking energy: -726.261 Base-Backbone interact. energy: 1.094 local terms energy: -785.945501 where: bonds (distance) C4'-P energy: -135.216 bonds (distance) P-C4' energy: -143.577 flat angles C4'-P-C4' energy: -168.759 flat angles P-C4'-P energy: -104.269 tors. eta vs tors. theta energy: -234.125 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2327.553786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.553786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.417813 (E_RNA) where: Base-Base interactions energy: -1570.976 where: short stacking energy: -688.445 Base-Backbone interact. energy: -0.486 local terms energy: -759.955073 where: bonds (distance) C4'-P energy: -130.840 bonds (distance) P-C4' energy: -149.852 flat angles C4'-P-C4' energy: -152.167 flat angles P-C4'-P energy: -107.349 tors. eta vs tors. theta energy: -219.747 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2220.429314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.429314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.300215 (E_RNA) where: Base-Base interactions energy: -1500.306 where: short stacking energy: -614.430 Base-Backbone interact. energy: -9.217 local terms energy: -712.776413 where: bonds (distance) C4'-P energy: -134.794 bonds (distance) P-C4' energy: -126.017 flat angles C4'-P-C4' energy: -149.455 flat angles P-C4'-P energy: -105.775 tors. eta vs tors. theta energy: -196.736 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2102.375957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.375957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.465757 (E_RNA) where: Base-Base interactions energy: -1422.100 where: short stacking energy: -621.092 Base-Backbone interact. energy: -0.022 local terms energy: -682.343632 where: bonds (distance) C4'-P energy: -119.110 bonds (distance) P-C4' energy: -124.467 flat angles C4'-P-C4' energy: -160.669 flat angles P-C4'-P energy: -90.146 tors. eta vs tors. theta energy: -187.951 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2051.344885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.344885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.874558 (E_RNA) where: Base-Base interactions energy: -1382.775 where: short stacking energy: -607.898 Base-Backbone interact. energy: 3.189 local terms energy: -674.288875 where: bonds (distance) C4'-P energy: -129.519 bonds (distance) P-C4' energy: -119.297 flat angles C4'-P-C4' energy: -142.477 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -198.525 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1844.107980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.107980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.161225 (E_RNA) where: Base-Base interactions energy: -1239.837 where: short stacking energy: -569.144 Base-Backbone interact. energy: -3.223 local terms energy: -604.100372 where: bonds (distance) C4'-P energy: -105.470 bonds (distance) P-C4' energy: -124.819 flat angles C4'-P-C4' energy: -137.664 flat angles P-C4'-P energy: -77.523 tors. eta vs tors. theta energy: -158.624 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1557.963593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.963593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.350524 (E_RNA) where: Base-Base interactions energy: -1007.751 where: short stacking energy: -423.672 Base-Backbone interact. energy: -0.356 local terms energy: -553.243451 where: bonds (distance) C4'-P energy: -128.298 bonds (distance) P-C4' energy: -122.262 flat angles C4'-P-C4' energy: -120.745 flat angles P-C4'-P energy: -72.057 tors. eta vs tors. theta energy: -109.882 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1557.332552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.005751 (E_RNA) where: Base-Base interactions energy: -998.662 where: short stacking energy: -432.586 Base-Backbone interact. energy: 1.261 local terms energy: -562.605281 where: bonds (distance) C4'-P energy: -95.327 bonds (distance) P-C4' energy: -125.926 flat angles C4'-P-C4' energy: -127.566 flat angles P-C4'-P energy: -79.754 tors. eta vs tors. theta energy: -134.032 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1382.888879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.888879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.476488 (E_RNA) where: Base-Base interactions energy: -881.666 where: short stacking energy: -385.800 Base-Backbone interact. energy: -0.729 local terms energy: -512.081631 where: bonds (distance) C4'-P energy: -97.485 bonds (distance) P-C4' energy: -109.571 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -99.207 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1284.556055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.556055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.874077 (E_RNA) where: Base-Base interactions energy: -874.077 where: short stacking energy: -349.181 Base-Backbone interact. energy: 0.118 local terms energy: -413.915316 where: bonds (distance) C4'-P energy: -90.053 bonds (distance) P-C4' energy: -99.888 flat angles C4'-P-C4' energy: -113.612 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2409.533526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.533526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.819065 (E_RNA) where: Base-Base interactions energy: -1655.329 where: short stacking energy: -700.936 Base-Backbone interact. energy: -3.598 local terms energy: -751.891351 where: bonds (distance) C4'-P energy: -134.937 bonds (distance) P-C4' energy: -139.742 flat angles C4'-P-C4' energy: -159.363 flat angles P-C4'-P energy: -96.569 tors. eta vs tors. theta energy: -221.280 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2305.233968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.233968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.078427 (E_RNA) where: Base-Base interactions energy: -1582.436 where: short stacking energy: -683.971 Base-Backbone interact. energy: -4.154 local terms energy: -724.488556 where: bonds (distance) C4'-P energy: -118.635 bonds (distance) P-C4' energy: -133.705 flat angles C4'-P-C4' energy: -158.360 flat angles P-C4'-P energy: -94.104 tors. eta vs tors. theta energy: -219.684 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2256.457604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.457604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.998849 (E_RNA) where: Base-Base interactions energy: -1562.162 where: short stacking energy: -626.904 Base-Backbone interact. energy: -1.901 local terms energy: -694.935867 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -121.609 flat angles C4'-P-C4' energy: -148.253 flat angles P-C4'-P energy: -108.700 tors. eta vs tors. theta energy: -194.906 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2090.870098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.870098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.579230 (E_RNA) where: Base-Base interactions energy: -1408.337 where: short stacking energy: -609.503 Base-Backbone interact. energy: -1.522 local terms energy: -682.720754 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -127.037 flat angles C4'-P-C4' energy: -143.183 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -187.258 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2115.898970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.898970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.952007 (E_RNA) where: Base-Base interactions energy: -1433.668 where: short stacking energy: -589.969 Base-Backbone interact. energy: -0.010 local terms energy: -683.274102 where: bonds (distance) C4'-P energy: -124.601 bonds (distance) P-C4' energy: -124.925 flat angles C4'-P-C4' energy: -143.193 flat angles P-C4'-P energy: -107.681 tors. eta vs tors. theta energy: -182.874 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1862.034995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.034995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.924834 (E_RNA) where: Base-Base interactions energy: -1231.987 where: short stacking energy: -525.752 Base-Backbone interact. energy: -3.361 local terms energy: -630.576262 where: bonds (distance) C4'-P energy: -128.780 bonds (distance) P-C4' energy: -119.308 flat angles C4'-P-C4' energy: -139.290 flat angles P-C4'-P energy: -88.016 tors. eta vs tors. theta energy: -155.181 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1609.129625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.129625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.106983 (E_RNA) where: Base-Base interactions energy: -1030.190 where: short stacking energy: -443.641 Base-Backbone interact. energy: -0.060 local terms energy: -581.856769 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -123.633 flat angles P-C4'-P energy: -94.312 tors. eta vs tors. theta energy: -109.897 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1434.034593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.034593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.797051 (E_RNA) where: Base-Base interactions energy: -951.285 where: short stacking energy: -400.701 Base-Backbone interact. energy: 3.653 local terms energy: -488.165002 where: bonds (distance) C4'-P energy: -125.642 bonds (distance) P-C4' energy: -117.027 flat angles C4'-P-C4' energy: -105.721 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -89.804 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1357.100823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.100823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.008299 (E_RNA) where: Base-Base interactions energy: -864.048 where: short stacking energy: -386.516 Base-Backbone interact. energy: 1.273 local terms energy: -503.233146 where: bonds (distance) C4'-P energy: -116.896 bonds (distance) P-C4' energy: -118.640 flat angles C4'-P-C4' energy: -110.302 flat angles P-C4'-P energy: -70.391 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1301.161447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.161447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.671115 (E_RNA) where: Base-Base interactions energy: -844.852 where: short stacking energy: -351.035 Base-Backbone interact. energy: -2.759 local terms energy: -464.060071 where: bonds (distance) C4'-P energy: -106.776 bonds (distance) P-C4' energy: -116.075 flat angles C4'-P-C4' energy: -114.711 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2388.588565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.588565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.191831 (E_RNA) where: Base-Base interactions energy: -1634.233 where: short stacking energy: -682.897 Base-Backbone interact. energy: -6.991 local terms energy: -748.967851 where: bonds (distance) C4'-P energy: -121.589 bonds (distance) P-C4' energy: -134.452 flat angles C4'-P-C4' energy: -159.394 flat angles P-C4'-P energy: -118.287 tors. eta vs tors. theta energy: -215.246 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2303.935128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.935128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.564167 (E_RNA) where: Base-Base interactions energy: -1561.210 where: short stacking energy: -674.798 Base-Backbone interact. energy: -3.298 local terms energy: -745.055719 where: bonds (distance) C4'-P energy: -117.643 bonds (distance) P-C4' energy: -157.520 flat angles C4'-P-C4' energy: -154.718 flat angles P-C4'-P energy: -107.120 tors. eta vs tors. theta energy: -208.055 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2291.978932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.978932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.842711 (E_RNA) where: Base-Base interactions energy: -1584.634 where: short stacking energy: -631.572 Base-Backbone interact. energy: -6.673 local terms energy: -703.536324 where: bonds (distance) C4'-P energy: -124.581 bonds (distance) P-C4' energy: -124.039 flat angles C4'-P-C4' energy: -150.339 flat angles P-C4'-P energy: -102.960 tors. eta vs tors. theta energy: -201.617 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2161.535470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.535470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.204443 (E_RNA) where: Base-Base interactions energy: -1479.006 where: short stacking energy: -632.419 Base-Backbone interact. energy: -2.109 local terms energy: -682.089805 where: bonds (distance) C4'-P energy: -125.376 bonds (distance) P-C4' energy: -114.811 flat angles C4'-P-C4' energy: -150.513 flat angles P-C4'-P energy: -90.103 tors. eta vs tors. theta energy: -201.287 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2037.078466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.078466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.337238 (E_RNA) where: Base-Base interactions energy: -1361.867 where: short stacking energy: -581.649 Base-Backbone interact. energy: -2.991 local terms energy: -673.479154 where: bonds (distance) C4'-P energy: -113.074 bonds (distance) P-C4' energy: -130.897 flat angles C4'-P-C4' energy: -142.588 flat angles P-C4'-P energy: -98.787 tors. eta vs tors. theta energy: -188.133 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1878.661859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.661859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.552926 (E_RNA) where: Base-Base interactions energy: -1251.292 where: short stacking energy: -541.329 Base-Backbone interact. energy: 0.194 local terms energy: -630.454808 where: bonds (distance) C4'-P energy: -121.590 bonds (distance) P-C4' energy: -127.305 flat angles C4'-P-C4' energy: -129.612 flat angles P-C4'-P energy: -75.841 tors. eta vs tors. theta energy: -176.107 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1613.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.093769 (E_RNA) where: Base-Base interactions energy: -1054.366 where: short stacking energy: -475.176 Base-Backbone interact. energy: -4.900 local terms energy: -557.827808 where: bonds (distance) C4'-P energy: -91.118 bonds (distance) P-C4' energy: -127.504 flat angles C4'-P-C4' energy: -127.455 flat angles P-C4'-P energy: -78.794 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1432.006424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.750052 (E_RNA) where: Base-Base interactions energy: -917.487 where: short stacking energy: -379.219 Base-Backbone interact. energy: -1.666 local terms energy: -527.597343 where: bonds (distance) C4'-P energy: -103.925 bonds (distance) P-C4' energy: -102.558 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -82.131 tors. eta vs tors. theta energy: -115.134 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1364.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.427638 (E_RNA) where: Base-Base interactions energy: -847.325 where: short stacking energy: -399.514 Base-Backbone interact. energy: 2.680 local terms energy: -532.783231 where: bonds (distance) C4'-P energy: -116.920 bonds (distance) P-C4' energy: -113.481 flat angles C4'-P-C4' energy: -129.887 flat angles P-C4'-P energy: -69.612 tors. eta vs tors. theta energy: -102.883 Dist. restrs. and SS energy: 12.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1294.392390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.392390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.415642 (E_RNA) where: Base-Base interactions energy: -837.064 where: short stacking energy: -352.125 Base-Backbone interact. energy: -1.961 local terms energy: -465.391243 where: bonds (distance) C4'-P energy: -106.854 bonds (distance) P-C4' energy: -105.151 flat angles C4'-P-C4' energy: -108.714 flat angles P-C4'-P energy: -75.628 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2387.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.450649 (E_RNA) where: Base-Base interactions energy: -1613.558 where: short stacking energy: -682.222 Base-Backbone interact. energy: -6.597 local terms energy: -769.296341 where: bonds (distance) C4'-P energy: -134.585 bonds (distance) P-C4' energy: -135.415 flat angles C4'-P-C4' energy: -160.606 flat angles P-C4'-P energy: -114.882 tors. eta vs tors. theta energy: -223.808 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2335.662731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.662731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.522393 (E_RNA) where: Base-Base interactions energy: -1580.899 where: short stacking energy: -679.552 Base-Backbone interact. energy: -8.240 local terms energy: -754.382726 where: bonds (distance) C4'-P energy: -142.053 bonds (distance) P-C4' energy: -135.272 flat angles C4'-P-C4' energy: -150.892 flat angles P-C4'-P energy: -106.836 tors. eta vs tors. theta energy: -219.329 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2277.445429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.445429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.688491 (E_RNA) where: Base-Base interactions energy: -1565.288 where: short stacking energy: -639.180 Base-Backbone interact. energy: -5.588 local terms energy: -709.812649 where: bonds (distance) C4'-P energy: -118.813 bonds (distance) P-C4' energy: -141.612 flat angles C4'-P-C4' energy: -153.134 flat angles P-C4'-P energy: -104.066 tors. eta vs tors. theta energy: -192.188 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2157.194704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.194704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.265929 (E_RNA) where: Base-Base interactions energy: -1485.099 where: short stacking energy: -625.669 Base-Backbone interact. energy: -1.098 local terms energy: -673.068887 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -122.245 flat angles C4'-P-C4' energy: -152.579 flat angles P-C4'-P energy: -87.895 tors. eta vs tors. theta energy: -188.965 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2001.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.620592 (E_RNA) where: Base-Base interactions energy: -1348.707 where: short stacking energy: -572.173 Base-Backbone interact. energy: 0.020 local terms energy: -654.933112 where: bonds (distance) C4'-P energy: -121.675 bonds (distance) P-C4' energy: -134.428 flat angles C4'-P-C4' energy: -136.543 flat angles P-C4'-P energy: -80.955 tors. eta vs tors. theta energy: -181.331 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1843.725380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.725380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.638197 (E_RNA) where: Base-Base interactions energy: -1223.782 where: short stacking energy: -545.861 Base-Backbone interact. energy: -0.819 local terms energy: -621.036964 where: bonds (distance) C4'-P energy: -121.134 bonds (distance) P-C4' energy: -125.631 flat angles C4'-P-C4' energy: -140.470 flat angles P-C4'-P energy: -82.510 tors. eta vs tors. theta energy: -151.292 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1631.976482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.976482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.290154 (E_RNA) where: Base-Base interactions energy: -1061.055 where: short stacking energy: -482.508 Base-Backbone interact. energy: -3.001 local terms energy: -575.234933 where: bonds (distance) C4'-P energy: -121.982 bonds (distance) P-C4' energy: -116.264 flat angles C4'-P-C4' energy: -141.276 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -113.296 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1496.019910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.019910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.201936 (E_RNA) where: Base-Base interactions energy: -962.938 where: short stacking energy: -405.476 Base-Backbone interact. energy: -2.293 local terms energy: -533.970788 where: bonds (distance) C4'-P energy: -117.258 bonds (distance) P-C4' energy: -112.401 flat angles C4'-P-C4' energy: -113.911 flat angles P-C4'-P energy: -86.944 tors. eta vs tors. theta energy: -103.457 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1377.915499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.915499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.574574 (E_RNA) where: Base-Base interactions energy: -877.819 where: short stacking energy: -378.536 Base-Backbone interact. energy: -2.004 local terms energy: -504.751499 where: bonds (distance) C4'-P energy: -101.467 bonds (distance) P-C4' energy: -123.338 flat angles C4'-P-C4' energy: -130.028 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1290.372483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.372483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.522800 (E_RNA) where: Base-Base interactions energy: -858.131 where: short stacking energy: -371.265 Base-Backbone interact. energy: -3.001 local terms energy: -436.390804 where: bonds (distance) C4'-P energy: -105.375 bonds (distance) P-C4' energy: -106.040 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2389.123788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.123788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.560636 (E_RNA) where: Base-Base interactions energy: -1647.687 where: short stacking energy: -713.353 Base-Backbone interact. energy: -1.447 local terms energy: -741.426531 where: bonds (distance) C4'-P energy: -134.466 bonds (distance) P-C4' energy: -145.005 flat angles C4'-P-C4' energy: -155.915 flat angles P-C4'-P energy: -100.214 tors. eta vs tors. theta energy: -205.826 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2332.212315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.212315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.748247 (E_RNA) where: Base-Base interactions energy: -1574.383 where: short stacking energy: -644.854 Base-Backbone interact. energy: -2.073 local terms energy: -764.292252 where: bonds (distance) C4'-P energy: -133.355 bonds (distance) P-C4' energy: -140.626 flat angles C4'-P-C4' energy: -161.879 flat angles P-C4'-P energy: -113.738 tors. eta vs tors. theta energy: -214.695 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2271.636289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.636289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.054512 (E_RNA) where: Base-Base interactions energy: -1569.118 where: short stacking energy: -641.868 Base-Backbone interact. energy: -6.478 local terms energy: -699.459195 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -120.722 flat angles C4'-P-C4' energy: -151.546 flat angles P-C4'-P energy: -94.967 tors. eta vs tors. theta energy: -201.689 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2134.281476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.281476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.264126 (E_RNA) where: Base-Base interactions energy: -1465.771 where: short stacking energy: -591.220 Base-Backbone interact. energy: -0.890 local terms energy: -669.602467 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -121.062 flat angles C4'-P-C4' energy: -135.949 flat angles P-C4'-P energy: -96.239 tors. eta vs tors. theta energy: -181.857 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2042.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.277120 (E_RNA) where: Base-Base interactions energy: -1374.952 where: short stacking energy: -567.678 Base-Backbone interact. energy: -2.058 local terms energy: -669.268006 where: bonds (distance) C4'-P energy: -122.751 bonds (distance) P-C4' energy: -114.170 flat angles C4'-P-C4' energy: -147.633 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -188.781 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1821.463008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.463008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.054945 (E_RNA) where: Base-Base interactions energy: -1221.061 where: short stacking energy: -542.328 Base-Backbone interact. energy: -1.967 local terms energy: -604.027478 where: bonds (distance) C4'-P energy: -125.405 bonds (distance) P-C4' energy: -118.463 flat angles C4'-P-C4' energy: -134.780 flat angles P-C4'-P energy: -75.872 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1591.463046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.463046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.533340 (E_RNA) where: Base-Base interactions energy: -1054.223 where: short stacking energy: -451.936 Base-Backbone interact. energy: -2.253 local terms energy: -542.057147 where: bonds (distance) C4'-P energy: -125.543 bonds (distance) P-C4' energy: -122.606 flat angles C4'-P-C4' energy: -107.409 flat angles P-C4'-P energy: -78.334 tors. eta vs tors. theta energy: -108.165 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1455.902590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.902590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.847647 (E_RNA) where: Base-Base interactions energy: -960.024 where: short stacking energy: -396.263 Base-Backbone interact. energy: -0.505 local terms energy: -499.319600 where: bonds (distance) C4'-P energy: -94.414 bonds (distance) P-C4' energy: -110.413 flat angles C4'-P-C4' energy: -111.370 flat angles P-C4'-P energy: -77.879 tors. eta vs tors. theta energy: -105.245 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1401.133485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.133485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.991889 (E_RNA) where: Base-Base interactions energy: -859.086 where: short stacking energy: -372.436 Base-Backbone interact. energy: -2.938 local terms energy: -543.967909 where: bonds (distance) C4'-P energy: -107.579 bonds (distance) P-C4' energy: -132.397 flat angles C4'-P-C4' energy: -129.142 flat angles P-C4'-P energy: -71.665 tors. eta vs tors. theta energy: -103.186 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1247.250821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.250821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.590428 (E_RNA) where: Base-Base interactions energy: -801.015 where: short stacking energy: -348.945 Base-Backbone interact. energy: -2.128 local terms energy: -449.448056 where: bonds (distance) C4'-P energy: -105.683 bonds (distance) P-C4' energy: -117.898 flat angles C4'-P-C4' energy: -105.023 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2404.813234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.813234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.164243 (E_RNA) where: Base-Base interactions energy: -1638.316 where: short stacking energy: -680.154 Base-Backbone interact. energy: -4.089 local terms energy: -763.759333 where: bonds (distance) C4'-P energy: -137.292 bonds (distance) P-C4' energy: -147.466 flat angles C4'-P-C4' energy: -160.998 flat angles P-C4'-P energy: -105.525 tors. eta vs tors. theta energy: -212.478 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2317.061923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.061923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.552369 (E_RNA) where: Base-Base interactions energy: -1582.657 where: short stacking energy: -667.420 Base-Backbone interact. energy: -7.505 local terms energy: -734.390816 where: bonds (distance) C4'-P energy: -126.036 bonds (distance) P-C4' energy: -133.642 flat angles C4'-P-C4' energy: -163.476 flat angles P-C4'-P energy: -91.506 tors. eta vs tors. theta energy: -219.730 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2225.376786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.376786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.865968 (E_RNA) where: Base-Base interactions energy: -1523.202 where: short stacking energy: -626.968 Base-Backbone interact. energy: -5.501 local terms energy: -699.162361 where: bonds (distance) C4'-P energy: -108.521 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -152.696 flat angles P-C4'-P energy: -97.289 tors. eta vs tors. theta energy: -202.870 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2121.703346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.703346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.223552 (E_RNA) where: Base-Base interactions energy: -1437.754 where: short stacking energy: -635.897 Base-Backbone interact. energy: -2.208 local terms energy: -684.262388 where: bonds (distance) C4'-P energy: -139.052 bonds (distance) P-C4' energy: -117.915 flat angles C4'-P-C4' energy: -148.438 flat angles P-C4'-P energy: -88.194 tors. eta vs tors. theta energy: -190.664 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2048.078886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.078886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.794140 (E_RNA) where: Base-Base interactions energy: -1390.318 where: short stacking energy: -572.732 Base-Backbone interact. energy: -0.151 local terms energy: -660.325783 where: bonds (distance) C4'-P energy: -123.131 bonds (distance) P-C4' energy: -124.961 flat angles C4'-P-C4' energy: -156.492 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -175.584 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1810.881655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.881655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.991594 (E_RNA) where: Base-Base interactions energy: -1174.187 where: short stacking energy: -510.790 Base-Backbone interact. energy: -3.131 local terms energy: -635.673630 where: bonds (distance) C4'-P energy: -122.140 bonds (distance) P-C4' energy: -134.052 flat angles C4'-P-C4' energy: -136.098 flat angles P-C4'-P energy: -88.134 tors. eta vs tors. theta energy: -155.250 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1625.585110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.585110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.362704 (E_RNA) where: Base-Base interactions energy: -1076.637 where: short stacking energy: -462.603 Base-Backbone interact. energy: 2.332 local terms energy: -555.058076 where: bonds (distance) C4'-P energy: -122.373 bonds (distance) P-C4' energy: -122.290 flat angles C4'-P-C4' energy: -140.552 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -109.597 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1448.654594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.654594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.316098 (E_RNA) where: Base-Base interactions energy: -923.728 where: short stacking energy: -383.106 Base-Backbone interact. energy: 1.801 local terms energy: -531.389084 where: bonds (distance) C4'-P energy: -124.380 bonds (distance) P-C4' energy: -132.990 flat angles C4'-P-C4' energy: -118.045 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1346.097159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.097159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.222960 (E_RNA) where: Base-Base interactions energy: -887.078 where: short stacking energy: -374.063 Base-Backbone interact. energy: 3.638 local terms energy: -472.783648 where: bonds (distance) C4'-P energy: -74.186 bonds (distance) P-C4' energy: -113.179 flat angles C4'-P-C4' energy: -132.573 flat angles P-C4'-P energy: -68.170 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1238.697045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.697045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.464943 (E_RNA) where: Base-Base interactions energy: -781.349 where: short stacking energy: -316.919 Base-Backbone interact. energy: 2.800 local terms energy: -465.915902 where: bonds (distance) C4'-P energy: -104.773 bonds (distance) P-C4' energy: -106.635 flat angles C4'-P-C4' energy: -122.786 flat angles P-C4'-P energy: -71.338 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2433.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.028206 (E_RNA) where: Base-Base interactions energy: -1661.385 where: short stacking energy: -709.842 Base-Backbone interact. energy: -2.792 local terms energy: -771.850503 where: bonds (distance) C4'-P energy: -132.809 bonds (distance) P-C4' energy: -149.270 flat angles C4'-P-C4' energy: -160.416 flat angles P-C4'-P energy: -98.541 tors. eta vs tors. theta energy: -230.814 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2319.051659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.051659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.994629 (E_RNA) where: Base-Base interactions energy: -1567.539 where: short stacking energy: -673.604 Base-Backbone interact. energy: -1.131 local terms energy: -756.323799 where: bonds (distance) C4'-P energy: -150.112 bonds (distance) P-C4' energy: -133.522 flat angles C4'-P-C4' energy: -164.273 flat angles P-C4'-P energy: -104.306 tors. eta vs tors. theta energy: -204.110 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2239.381667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.381667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.189934 (E_RNA) where: Base-Base interactions energy: -1569.107 where: short stacking energy: -659.827 Base-Backbone interact. energy: -6.797 local terms energy: -666.286452 where: bonds (distance) C4'-P energy: -117.690 bonds (distance) P-C4' energy: -126.146 flat angles C4'-P-C4' energy: -144.667 flat angles P-C4'-P energy: -82.381 tors. eta vs tors. theta energy: -195.403 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2122.322518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.322518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.128074 (E_RNA) where: Base-Base interactions energy: -1439.452 where: short stacking energy: -626.425 Base-Backbone interact. energy: -5.775 local terms energy: -678.900370 where: bonds (distance) C4'-P energy: -126.757 bonds (distance) P-C4' energy: -124.220 flat angles C4'-P-C4' energy: -146.899 flat angles P-C4'-P energy: -79.266 tors. eta vs tors. theta energy: -201.758 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2044.647050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.647050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.333590 (E_RNA) where: Base-Base interactions energy: -1373.871 where: short stacking energy: -582.244 Base-Backbone interact. energy: -2.249 local terms energy: -671.212840 where: bonds (distance) C4'-P energy: -112.663 bonds (distance) P-C4' energy: -139.189 flat angles C4'-P-C4' energy: -131.889 flat angles P-C4'-P energy: -98.991 tors. eta vs tors. theta energy: -188.481 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1809.900602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.900602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.370045 (E_RNA) where: Base-Base interactions energy: -1191.897 where: short stacking energy: -521.149 Base-Backbone interact. energy: -0.867 local terms energy: -619.605933 where: bonds (distance) C4'-P energy: -120.786 bonds (distance) P-C4' energy: -117.866 flat angles C4'-P-C4' energy: -146.379 flat angles P-C4'-P energy: -82.812 tors. eta vs tors. theta energy: -151.763 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1602.858967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.858967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.749537 (E_RNA) where: Base-Base interactions energy: -1040.582 where: short stacking energy: -460.845 Base-Backbone interact. energy: -3.384 local terms energy: -560.784345 where: bonds (distance) C4'-P energy: -112.869 bonds (distance) P-C4' energy: -117.957 flat angles C4'-P-C4' energy: -124.825 flat angles P-C4'-P energy: -70.422 tors. eta vs tors. theta energy: -134.711 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1462.088787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.088787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.921329 (E_RNA) where: Base-Base interactions energy: -940.786 where: short stacking energy: -418.763 Base-Backbone interact. energy: 2.744 local terms energy: -530.879076 where: bonds (distance) C4'-P energy: -130.180 bonds (distance) P-C4' energy: -117.156 flat angles C4'-P-C4' energy: -110.618 flat angles P-C4'-P energy: -75.777 tors. eta vs tors. theta energy: -97.149 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1302.733334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.733334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.649747 (E_RNA) where: Base-Base interactions energy: -827.557 where: short stacking energy: -347.601 Base-Backbone interact. energy: -2.122 local terms energy: -483.971026 where: bonds (distance) C4'-P energy: -123.423 bonds (distance) P-C4' energy: -126.291 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -81.754 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1267.808896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.808896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.328019 (E_RNA) where: Base-Base interactions energy: -839.788 where: short stacking energy: -359.100 Base-Backbone interact. energy: -1.474 local terms energy: -438.065889 where: bonds (distance) C4'-P energy: -121.055 bonds (distance) P-C4' energy: -106.385 flat angles C4'-P-C4' energy: -83.311 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2387.178406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.178406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.543117 (E_RNA) where: Base-Base interactions energy: -1621.567 where: short stacking energy: -696.103 Base-Backbone interact. energy: 1.046 local terms energy: -773.022069 where: bonds (distance) C4'-P energy: -144.317 bonds (distance) P-C4' energy: -145.176 flat angles C4'-P-C4' energy: -157.279 flat angles P-C4'-P energy: -114.106 tors. eta vs tors. theta energy: -212.144 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2356.541149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.541149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.271957 (E_RNA) where: Base-Base interactions energy: -1600.504 where: short stacking energy: -675.613 Base-Backbone interact. energy: -5.236 local terms energy: -752.532159 where: bonds (distance) C4'-P energy: -142.861 bonds (distance) P-C4' energy: -136.677 flat angles C4'-P-C4' energy: -159.717 flat angles P-C4'-P energy: -95.956 tors. eta vs tors. theta energy: -217.321 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2252.509022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.509022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.423078 (E_RNA) where: Base-Base interactions energy: -1544.409 where: short stacking energy: -628.856 Base-Backbone interact. energy: -6.062 local terms energy: -704.952072 where: bonds (distance) C4'-P energy: -128.939 bonds (distance) P-C4' energy: -136.710 flat angles C4'-P-C4' energy: -157.996 flat angles P-C4'-P energy: -81.950 tors. eta vs tors. theta energy: -199.357 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2105.102021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.102021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.590226 (E_RNA) where: Base-Base interactions energy: -1456.823 where: short stacking energy: -607.196 Base-Backbone interact. energy: 2.906 local terms energy: -653.673237 where: bonds (distance) C4'-P energy: -108.945 bonds (distance) P-C4' energy: -114.728 flat angles C4'-P-C4' energy: -155.344 flat angles P-C4'-P energy: -99.620 tors. eta vs tors. theta energy: -175.036 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2037.617504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.617504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.434599 (E_RNA) where: Base-Base interactions energy: -1375.715 where: short stacking energy: -590.014 Base-Backbone interact. energy: -1.510 local terms energy: -662.209489 where: bonds (distance) C4'-P energy: -128.570 bonds (distance) P-C4' energy: -125.293 flat angles C4'-P-C4' energy: -141.036 flat angles P-C4'-P energy: -79.206 tors. eta vs tors. theta energy: -188.104 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1858.113425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.113425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.465589 (E_RNA) where: Base-Base interactions energy: -1225.825 where: short stacking energy: -568.068 Base-Backbone interact. energy: -2.067 local terms energy: -632.573483 where: bonds (distance) C4'-P energy: -97.298 bonds (distance) P-C4' energy: -133.552 flat angles C4'-P-C4' energy: -139.534 flat angles P-C4'-P energy: -94.705 tors. eta vs tors. theta energy: -167.485 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1589.501899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.501899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.046895 (E_RNA) where: Base-Base interactions energy: -1022.484 where: short stacking energy: -444.946 Base-Backbone interact. energy: -2.776 local terms energy: -566.786368 where: bonds (distance) C4'-P energy: -99.084 bonds (distance) P-C4' energy: -126.122 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -92.313 tors. eta vs tors. theta energy: -112.434 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1434.786868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.786868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.275172 (E_RNA) where: Base-Base interactions energy: -943.744 where: short stacking energy: -398.906 Base-Backbone interact. energy: 1.768 local terms energy: -500.299215 where: bonds (distance) C4'-P energy: -117.667 bonds (distance) P-C4' energy: -97.721 flat angles C4'-P-C4' energy: -113.038 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -97.523 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1343.923278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.923278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.705459 (E_RNA) where: Base-Base interactions energy: -883.059 where: short stacking energy: -343.805 Base-Backbone interact. energy: 2.378 local terms energy: -471.023927 where: bonds (distance) C4'-P energy: -96.836 bonds (distance) P-C4' energy: -114.440 flat angles C4'-P-C4' energy: -111.930 flat angles P-C4'-P energy: -75.902 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1267.654426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.654426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.429668 (E_RNA) where: Base-Base interactions energy: -797.555 where: short stacking energy: -353.351 Base-Backbone interact. energy: 1.347 local terms energy: -487.221886 where: bonds (distance) C4'-P energy: -116.156 bonds (distance) P-C4' energy: -106.253 flat angles C4'-P-C4' energy: -120.733 flat angles P-C4'-P energy: -66.521 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: 15.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2404.665213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.665213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.511149 (E_RNA) where: Base-Base interactions energy: -1618.345 where: short stacking energy: -706.054 Base-Backbone interact. energy: -1.706 local terms energy: -790.459543 where: bonds (distance) C4'-P energy: -141.517 bonds (distance) P-C4' energy: -143.906 flat angles C4'-P-C4' energy: -161.576 flat angles P-C4'-P energy: -110.764 tors. eta vs tors. theta energy: -232.696 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2355.981573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.981573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.708139 (E_RNA) where: Base-Base interactions energy: -1593.483 where: short stacking energy: -659.290 Base-Backbone interact. energy: -5.447 local terms energy: -758.777924 where: bonds (distance) C4'-P energy: -145.574 bonds (distance) P-C4' energy: -138.158 flat angles C4'-P-C4' energy: -160.524 flat angles P-C4'-P energy: -110.602 tors. eta vs tors. theta energy: -203.921 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2252.286474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.286474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.994051 (E_RNA) where: Base-Base interactions energy: -1539.021 where: short stacking energy: -632.951 Base-Backbone interact. energy: -3.056 local terms energy: -713.916474 where: bonds (distance) C4'-P energy: -130.269 bonds (distance) P-C4' energy: -136.239 flat angles C4'-P-C4' energy: -156.280 flat angles P-C4'-P energy: -95.350 tors. eta vs tors. theta energy: -195.780 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2181.330696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.330696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.423206 (E_RNA) where: Base-Base interactions energy: -1474.048 where: short stacking energy: -630.773 Base-Backbone interact. energy: 1.837 local terms energy: -711.211668 where: bonds (distance) C4'-P energy: -128.493 bonds (distance) P-C4' energy: -131.282 flat angles C4'-P-C4' energy: -148.142 flat angles P-C4'-P energy: -108.692 tors. eta vs tors. theta energy: -194.602 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2042.878255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.878255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.956200 (E_RNA) where: Base-Base interactions energy: -1380.982 where: short stacking energy: -564.472 Base-Backbone interact. energy: -3.689 local terms energy: -660.285328 where: bonds (distance) C4'-P energy: -115.277 bonds (distance) P-C4' energy: -126.561 flat angles C4'-P-C4' energy: -137.657 flat angles P-C4'-P energy: -104.456 tors. eta vs tors. theta energy: -176.335 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1850.586724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.586724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.269378 (E_RNA) where: Base-Base interactions energy: -1235.617 where: short stacking energy: -519.760 Base-Backbone interact. energy: -2.640 local terms energy: -617.012779 where: bonds (distance) C4'-P energy: -123.991 bonds (distance) P-C4' energy: -105.816 flat angles C4'-P-C4' energy: -124.146 flat angles P-C4'-P energy: -95.855 tors. eta vs tors. theta energy: -167.205 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1546.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.395671 (E_RNA) where: Base-Base interactions energy: -1009.525 where: short stacking energy: -459.930 Base-Backbone interact. energy: 8.822 local terms energy: -552.692819 where: bonds (distance) C4'-P energy: -124.250 bonds (distance) P-C4' energy: -113.342 flat angles C4'-P-C4' energy: -125.058 flat angles P-C4'-P energy: -69.017 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1415.879009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.879009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.293863 (E_RNA) where: Base-Base interactions energy: -909.974 where: short stacking energy: -405.424 Base-Backbone interact. energy: -2.673 local terms energy: -504.646493 where: bonds (distance) C4'-P energy: -120.365 bonds (distance) P-C4' energy: -118.634 flat angles C4'-P-C4' energy: -120.103 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -103.016 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1333.907678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.907678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.907206 (E_RNA) where: Base-Base interactions energy: -884.810 where: short stacking energy: -371.113 Base-Backbone interact. energy: 9.438 local terms energy: -469.534638 where: bonds (distance) C4'-P energy: -106.022 bonds (distance) P-C4' energy: -123.158 flat angles C4'-P-C4' energy: -112.913 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1210.638001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.638001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.892799 (E_RNA) where: Base-Base interactions energy: -787.500 where: short stacking energy: -354.442 Base-Backbone interact. energy: 2.276 local terms energy: -441.669285 where: bonds (distance) C4'-P energy: -93.975 bonds (distance) P-C4' energy: -100.149 flat angles C4'-P-C4' energy: -109.335 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: 16.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2390.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.362848 (E_RNA) where: Base-Base interactions energy: -1650.445 where: short stacking energy: -706.360 Base-Backbone interact. energy: 1.235 local terms energy: -748.152318 where: bonds (distance) C4'-P energy: -134.643 bonds (distance) P-C4' energy: -121.687 flat angles C4'-P-C4' energy: -150.394 flat angles P-C4'-P energy: -106.411 tors. eta vs tors. theta energy: -235.017 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2325.138945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.138945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.222265 (E_RNA) where: Base-Base interactions energy: -1607.424 where: short stacking energy: -657.188 Base-Backbone interact. energy: -5.011 local terms energy: -713.787518 where: bonds (distance) C4'-P energy: -128.388 bonds (distance) P-C4' energy: -112.766 flat angles C4'-P-C4' energy: -144.888 flat angles P-C4'-P energy: -113.478 tors. eta vs tors. theta energy: -214.268 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2252.402320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.402320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.560768 (E_RNA) where: Base-Base interactions energy: -1559.017 where: short stacking energy: -675.367 Base-Backbone interact. energy: -7.086 local terms energy: -688.458137 where: bonds (distance) C4'-P energy: -110.826 bonds (distance) P-C4' energy: -125.940 flat angles C4'-P-C4' energy: -155.177 flat angles P-C4'-P energy: -100.982 tors. eta vs tors. theta energy: -195.533 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2174.823375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.823375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.689179 (E_RNA) where: Base-Base interactions energy: -1509.486 where: short stacking energy: -638.176 Base-Backbone interact. energy: -2.816 local terms energy: -664.386990 where: bonds (distance) C4'-P energy: -116.325 bonds (distance) P-C4' energy: -114.403 flat angles C4'-P-C4' energy: -151.376 flat angles P-C4'-P energy: -86.346 tors. eta vs tors. theta energy: -195.938 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2080.106840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.106840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.764031 (E_RNA) where: Base-Base interactions energy: -1400.292 where: short stacking energy: -614.661 Base-Backbone interact. energy: -1.795 local terms energy: -679.676971 where: bonds (distance) C4'-P energy: -119.099 bonds (distance) P-C4' energy: -143.631 flat angles C4'-P-C4' energy: -142.899 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -189.412 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1780.049515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.154736 (E_RNA) where: Base-Base interactions energy: -1215.399 where: short stacking energy: -511.895 Base-Backbone interact. energy: -1.634 local terms energy: -570.122307 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -116.478 flat angles C4'-P-C4' energy: -126.429 flat angles P-C4'-P energy: -84.686 tors. eta vs tors. theta energy: -144.733 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1547.631181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.631181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.759562 (E_RNA) where: Base-Base interactions energy: -954.251 where: short stacking energy: -416.294 Base-Backbone interact. energy: 0.205 local terms energy: -602.713556 where: bonds (distance) C4'-P energy: -138.160 bonds (distance) P-C4' energy: -114.862 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -96.195 tors. eta vs tors. theta energy: -127.672 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1478.314613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.314613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.256867 (E_RNA) where: Base-Base interactions energy: -957.022 where: short stacking energy: -430.434 Base-Backbone interact. energy: -2.938 local terms energy: -522.296197 where: bonds (distance) C4'-P energy: -97.266 bonds (distance) P-C4' energy: -112.979 flat angles C4'-P-C4' energy: -130.787 flat angles P-C4'-P energy: -73.280 tors. eta vs tors. theta energy: -107.984 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1314.464510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.464510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.606390 (E_RNA) where: Base-Base interactions energy: -839.534 where: short stacking energy: -356.590 Base-Backbone interact. energy: -2.687 local terms energy: -489.385418 where: bonds (distance) C4'-P energy: -110.760 bonds (distance) P-C4' energy: -116.699 flat angles C4'-P-C4' energy: -114.343 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: 17.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1247.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.556350 (E_RNA) where: Base-Base interactions energy: -789.167 where: short stacking energy: -340.964 Base-Backbone interact. energy: 1.191 local terms energy: -465.580847 where: bonds (distance) C4'-P energy: -101.079 bonds (distance) P-C4' energy: -116.699 flat angles C4'-P-C4' energy: -109.406 flat angles P-C4'-P energy: -62.060 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2409.731620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.731620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.348568 (E_RNA) where: Base-Base interactions energy: -1643.286 where: short stacking energy: -716.624 Base-Backbone interact. energy: -2.098 local terms energy: -771.965047 where: bonds (distance) C4'-P energy: -137.974 bonds (distance) P-C4' energy: -147.944 flat angles C4'-P-C4' energy: -166.663 flat angles P-C4'-P energy: -98.061 tors. eta vs tors. theta energy: -221.323 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2355.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.575832 (E_RNA) where: Base-Base interactions energy: -1633.208 where: short stacking energy: -703.974 Base-Backbone interact. energy: -5.727 local terms energy: -718.641008 where: bonds (distance) C4'-P energy: -132.409 bonds (distance) P-C4' energy: -132.268 flat angles C4'-P-C4' energy: -140.184 flat angles P-C4'-P energy: -89.929 tors. eta vs tors. theta energy: -223.851 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2230.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.973075 (E_RNA) where: Base-Base interactions energy: -1525.544 where: short stacking energy: -632.962 Base-Backbone interact. energy: 1.493 local terms energy: -710.922136 where: bonds (distance) C4'-P energy: -133.650 bonds (distance) P-C4' energy: -134.742 flat angles C4'-P-C4' energy: -151.745 flat angles P-C4'-P energy: -105.519 tors. eta vs tors. theta energy: -185.266 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2146.025010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.025010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.419614 (E_RNA) where: Base-Base interactions energy: -1459.030 where: short stacking energy: -581.889 Base-Backbone interact. energy: -1.620 local terms energy: -687.769977 where: bonds (distance) C4'-P energy: -139.818 bonds (distance) P-C4' energy: -130.804 flat angles C4'-P-C4' energy: -152.137 flat angles P-C4'-P energy: -91.532 tors. eta vs tors. theta energy: -173.479 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2049.649667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.015913 (E_RNA) where: Base-Base interactions energy: -1390.938 where: short stacking energy: -586.214 Base-Backbone interact. energy: -1.183 local terms energy: -659.894744 where: bonds (distance) C4'-P energy: -129.974 bonds (distance) P-C4' energy: -113.628 flat angles C4'-P-C4' energy: -140.221 flat angles P-C4'-P energy: -96.175 tors. eta vs tors. theta energy: -179.898 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1825.688521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.688521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.909624 (E_RNA) where: Base-Base interactions energy: -1220.258 where: short stacking energy: -526.338 Base-Backbone interact. energy: -0.412 local terms energy: -608.239751 where: bonds (distance) C4'-P energy: -102.828 bonds (distance) P-C4' energy: -122.235 flat angles C4'-P-C4' energy: -140.974 flat angles P-C4'-P energy: -82.973 tors. eta vs tors. theta energy: -159.229 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1552.114026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.114026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.103812 (E_RNA) where: Base-Base interactions energy: -1013.146 where: short stacking energy: -464.204 Base-Backbone interact. energy: 9.326 local terms energy: -556.284054 where: bonds (distance) C4'-P energy: -126.486 bonds (distance) P-C4' energy: -120.888 flat angles C4'-P-C4' energy: -114.823 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -120.769 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1468.250937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.250937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.396790 (E_RNA) where: Base-Base interactions energy: -958.365 where: short stacking energy: -416.924 Base-Backbone interact. energy: -2.221 local terms energy: -509.810255 where: bonds (distance) C4'-P energy: -97.865 bonds (distance) P-C4' energy: -119.137 flat angles C4'-P-C4' energy: -121.652 flat angles P-C4'-P energy: -77.413 tors. eta vs tors. theta energy: -93.743 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1326.848868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.848868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.694022 (E_RNA) where: Base-Base interactions energy: -890.296 where: short stacking energy: -367.550 Base-Backbone interact. energy: 1.545 local terms energy: -453.943107 where: bonds (distance) C4'-P energy: -89.842 bonds (distance) P-C4' energy: -110.317 flat angles C4'-P-C4' energy: -103.642 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -84.689 Dist. restrs. and SS energy: 15.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1209.895896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.895896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.104601 (E_RNA) where: Base-Base interactions energy: -759.967 where: short stacking energy: -327.067 Base-Backbone interact. energy: -1.623 local terms energy: -468.514898 where: bonds (distance) C4'-P energy: -110.131 bonds (distance) P-C4' energy: -109.104 flat angles C4'-P-C4' energy: -128.725 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 20.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2414.462919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.462919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.568964 (E_RNA) where: Base-Base interactions energy: -1657.704 where: short stacking energy: -725.689 Base-Backbone interact. energy: -2.390 local terms energy: -760.475198 where: bonds (distance) C4'-P energy: -142.845 bonds (distance) P-C4' energy: -143.451 flat angles C4'-P-C4' energy: -150.060 flat angles P-C4'-P energy: -103.935 tors. eta vs tors. theta energy: -220.184 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2330.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.396576 (E_RNA) where: Base-Base interactions energy: -1592.255 where: short stacking energy: -698.201 Base-Backbone interact. energy: -5.213 local terms energy: -737.928200 where: bonds (distance) C4'-P energy: -127.395 bonds (distance) P-C4' energy: -140.043 flat angles C4'-P-C4' energy: -161.618 flat angles P-C4'-P energy: -97.227 tors. eta vs tors. theta energy: -211.645 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2260.816121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.816121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.598051 (E_RNA) where: Base-Base interactions energy: -1577.497 where: short stacking energy: -620.017 Base-Backbone interact. energy: -0.156 local terms energy: -686.945514 where: bonds (distance) C4'-P energy: -116.213 bonds (distance) P-C4' energy: -134.594 flat angles C4'-P-C4' energy: -144.821 flat angles P-C4'-P energy: -90.584 tors. eta vs tors. theta energy: -200.733 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2169.819242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.819242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.146712 (E_RNA) where: Base-Base interactions energy: -1471.102 where: short stacking energy: -584.322 Base-Backbone interact. energy: -1.682 local terms energy: -699.363135 where: bonds (distance) C4'-P energy: -121.566 bonds (distance) P-C4' energy: -122.596 flat angles C4'-P-C4' energy: -161.585 flat angles P-C4'-P energy: -111.939 tors. eta vs tors. theta energy: -181.677 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2064.657932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.902731 (E_RNA) where: Base-Base interactions energy: -1418.753 where: short stacking energy: -590.448 Base-Backbone interact. energy: -2.059 local terms energy: -647.090218 where: bonds (distance) C4'-P energy: -107.687 bonds (distance) P-C4' energy: -112.251 flat angles C4'-P-C4' energy: -139.795 flat angles P-C4'-P energy: -97.602 tors. eta vs tors. theta energy: -189.755 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1823.121388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.121388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.008850 (E_RNA) where: Base-Base interactions energy: -1189.983 where: short stacking energy: -511.207 Base-Backbone interact. energy: -2.634 local terms energy: -635.392021 where: bonds (distance) C4'-P energy: -106.038 bonds (distance) P-C4' energy: -136.745 flat angles C4'-P-C4' energy: -131.620 flat angles P-C4'-P energy: -99.083 tors. eta vs tors. theta energy: -161.907 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1540.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.450315 (E_RNA) where: Base-Base interactions energy: -995.939 where: short stacking energy: -420.260 Base-Backbone interact. energy: -0.278 local terms energy: -549.233268 where: bonds (distance) C4'-P energy: -114.213 bonds (distance) P-C4' energy: -112.098 flat angles C4'-P-C4' energy: -139.379 flat angles P-C4'-P energy: -77.389 tors. eta vs tors. theta energy: -106.153 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1496.692948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.692948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.468008 (E_RNA) where: Base-Base interactions energy: -953.533 where: short stacking energy: -428.524 Base-Backbone interact. energy: -2.173 local terms energy: -545.762006 where: bonds (distance) C4'-P energy: -104.063 bonds (distance) P-C4' energy: -129.102 flat angles C4'-P-C4' energy: -112.092 flat angles P-C4'-P energy: -88.636 tors. eta vs tors. theta energy: -111.869 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1299.759319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.759319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.620866 (E_RNA) where: Base-Base interactions energy: -839.368 where: short stacking energy: -337.772 Base-Backbone interact. energy: 2.034 local terms energy: -479.286772 where: bonds (distance) C4'-P energy: -115.788 bonds (distance) P-C4' energy: -92.766 flat angles C4'-P-C4' energy: -124.544 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1255.857817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.662409 (E_RNA) where: Base-Base interactions energy: -800.514 where: short stacking energy: -330.928 Base-Backbone interact. energy: -0.451 local terms energy: -466.697803 where: bonds (distance) C4'-P energy: -107.070 bonds (distance) P-C4' energy: -125.224 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -78.516 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2425.123810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.123810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.167630 (E_RNA) where: Base-Base interactions energy: -1641.739 where: short stacking energy: -702.600 Base-Backbone interact. energy: -4.264 local terms energy: -786.164092 where: bonds (distance) C4'-P energy: -130.858 bonds (distance) P-C4' energy: -148.785 flat angles C4'-P-C4' energy: -172.481 flat angles P-C4'-P energy: -104.776 tors. eta vs tors. theta energy: -229.265 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2371.812559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.812559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.027692 (E_RNA) where: Base-Base interactions energy: -1640.286 where: short stacking energy: -672.956 Base-Backbone interact. energy: -6.812 local terms energy: -726.930140 where: bonds (distance) C4'-P energy: -126.950 bonds (distance) P-C4' energy: -131.014 flat angles C4'-P-C4' energy: -160.336 flat angles P-C4'-P energy: -92.557 tors. eta vs tors. theta energy: -216.074 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2320.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.922355 (E_RNA) where: Base-Base interactions energy: -1603.761 where: short stacking energy: -672.568 Base-Backbone interact. energy: -1.363 local terms energy: -717.798699 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -130.745 flat angles C4'-P-C4' energy: -152.548 flat angles P-C4'-P energy: -89.051 tors. eta vs tors. theta energy: -209.257 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2163.086830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.086830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.779793 (E_RNA) where: Base-Base interactions energy: -1491.753 where: short stacking energy: -610.875 Base-Backbone interact. energy: -5.317 local terms energy: -667.710017 where: bonds (distance) C4'-P energy: -112.455 bonds (distance) P-C4' energy: -132.103 flat angles C4'-P-C4' energy: -151.635 flat angles P-C4'-P energy: -90.332 tors. eta vs tors. theta energy: -181.185 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2031.973302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.973302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.218473 (E_RNA) where: Base-Base interactions energy: -1393.073 where: short stacking energy: -598.566 Base-Backbone interact. energy: -2.827 local terms energy: -638.318378 where: bonds (distance) C4'-P energy: -112.301 bonds (distance) P-C4' energy: -122.236 flat angles C4'-P-C4' energy: -145.162 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -173.930 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1814.044067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.044067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.536421 (E_RNA) where: Base-Base interactions energy: -1237.413 where: short stacking energy: -554.989 Base-Backbone interact. energy: -1.559 local terms energy: -580.564008 where: bonds (distance) C4'-P energy: -100.637 bonds (distance) P-C4' energy: -106.947 flat angles C4'-P-C4' energy: -132.339 flat angles P-C4'-P energy: -89.599 tors. eta vs tors. theta energy: -151.042 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1561.176550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.176550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.405458 (E_RNA) where: Base-Base interactions energy: -1062.752 where: short stacking energy: -419.681 Base-Backbone interact. energy: -0.572 local terms energy: -500.081754 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -104.838 flat angles C4'-P-C4' energy: -119.629 flat angles P-C4'-P energy: -82.324 tors. eta vs tors. theta energy: -89.952 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1523.191835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.191835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.722125 (E_RNA) where: Base-Base interactions energy: -979.778 where: short stacking energy: -405.734 Base-Backbone interact. energy: 1.326 local terms energy: -548.269452 where: bonds (distance) C4'-P energy: -115.302 bonds (distance) P-C4' energy: -118.188 flat angles C4'-P-C4' energy: -139.573 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -96.112 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1338.483703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.483703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.137309 (E_RNA) where: Base-Base interactions energy: -894.120 where: short stacking energy: -376.873 Base-Backbone interact. energy: 1.939 local terms energy: -455.956756 where: bonds (distance) C4'-P energy: -87.600 bonds (distance) P-C4' energy: -115.221 flat angles C4'-P-C4' energy: -108.966 flat angles P-C4'-P energy: -70.193 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1259.774458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.774458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.313201 (E_RNA) where: Base-Base interactions energy: -844.394 where: short stacking energy: -368.549 Base-Backbone interact. energy: -1.902 local terms energy: -422.016632 where: bonds (distance) C4'-P energy: -81.605 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -95.710 flat angles P-C4'-P energy: -69.267 tors. eta vs tors. theta energy: -79.113 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2427.645372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.645372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.795770 (E_RNA) where: Base-Base interactions energy: -1655.733 where: short stacking energy: -727.995 Base-Backbone interact. energy: -4.658 local terms energy: -774.404440 where: bonds (distance) C4'-P energy: -150.630 bonds (distance) P-C4' energy: -139.613 flat angles C4'-P-C4' energy: -161.131 flat angles P-C4'-P energy: -99.540 tors. eta vs tors. theta energy: -223.490 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2345.252382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.252382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.001869 (E_RNA) where: Base-Base interactions energy: -1604.201 where: short stacking energy: -684.157 Base-Backbone interact. energy: -2.851 local terms energy: -740.950225 where: bonds (distance) C4'-P energy: -140.138 bonds (distance) P-C4' energy: -130.783 flat angles C4'-P-C4' energy: -151.003 flat angles P-C4'-P energy: -97.211 tors. eta vs tors. theta energy: -221.815 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2300.026551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.026551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.647219 (E_RNA) where: Base-Base interactions energy: -1626.497 where: short stacking energy: -676.570 Base-Backbone interact. energy: -1.660 local terms energy: -674.490361 where: bonds (distance) C4'-P energy: -109.607 bonds (distance) P-C4' energy: -131.752 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -200.400 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2135.698027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.698027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.351993 (E_RNA) where: Base-Base interactions energy: -1462.852 where: short stacking energy: -619.702 Base-Backbone interact. energy: -3.037 local terms energy: -671.463296 where: bonds (distance) C4'-P energy: -115.925 bonds (distance) P-C4' energy: -123.631 flat angles C4'-P-C4' energy: -144.971 flat angles P-C4'-P energy: -95.866 tors. eta vs tors. theta energy: -191.070 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2030.156467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.156467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.020771 (E_RNA) where: Base-Base interactions energy: -1409.763 where: short stacking energy: -598.509 Base-Backbone interact. energy: -0.216 local terms energy: -624.042016 where: bonds (distance) C4'-P energy: -82.128 bonds (distance) P-C4' energy: -119.656 flat angles C4'-P-C4' energy: -156.778 flat angles P-C4'-P energy: -87.016 tors. eta vs tors. theta energy: -178.463 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1809.404088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.404088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.659030 (E_RNA) where: Base-Base interactions energy: -1201.184 where: short stacking energy: -521.980 Base-Backbone interact. energy: -2.412 local terms energy: -607.062658 where: bonds (distance) C4'-P energy: -109.575 bonds (distance) P-C4' energy: -122.460 flat angles C4'-P-C4' energy: -142.970 flat angles P-C4'-P energy: -82.673 tors. eta vs tors. theta energy: -149.385 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1578.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.402548 (E_RNA) where: Base-Base interactions energy: -1018.248 where: short stacking energy: -439.434 Base-Backbone interact. energy: -1.097 local terms energy: -562.057198 where: bonds (distance) C4'-P energy: -116.463 bonds (distance) P-C4' energy: -127.772 flat angles C4'-P-C4' energy: -133.469 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -121.647 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1525.943904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.943904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.534067 (E_RNA) where: Base-Base interactions energy: -1000.750 where: short stacking energy: -421.367 Base-Backbone interact. energy: 10.005 local terms energy: -543.789136 where: bonds (distance) C4'-P energy: -125.482 bonds (distance) P-C4' energy: -123.513 flat angles C4'-P-C4' energy: -116.629 flat angles P-C4'-P energy: -80.135 tors. eta vs tors. theta energy: -98.030 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1301.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.878392 (E_RNA) where: Base-Base interactions energy: -860.613 where: short stacking energy: -351.240 Base-Backbone interact. energy: -1.859 local terms energy: -465.405666 where: bonds (distance) C4'-P energy: -96.741 bonds (distance) P-C4' energy: -124.809 flat angles C4'-P-C4' energy: -111.888 flat angles P-C4'-P energy: -77.749 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 26.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1211.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.814644 (E_RNA) where: Base-Base interactions energy: -779.525 where: short stacking energy: -316.974 Base-Backbone interact. energy: 5.541 local terms energy: -444.830648 where: bonds (distance) C4'-P energy: -95.406 bonds (distance) P-C4' energy: -123.218 flat angles C4'-P-C4' energy: -99.737 flat angles P-C4'-P energy: -61.262 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2418.442458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.442458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.039359 (E_RNA) where: Base-Base interactions energy: -1646.924 where: short stacking energy: -722.204 Base-Backbone interact. energy: -2.793 local terms energy: -774.322342 where: bonds (distance) C4'-P energy: -143.644 bonds (distance) P-C4' energy: -152.373 flat angles C4'-P-C4' energy: -153.761 flat angles P-C4'-P energy: -103.839 tors. eta vs tors. theta energy: -220.706 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2354.300825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.300825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.269408 (E_RNA) where: Base-Base interactions energy: -1609.892 where: short stacking energy: -682.662 Base-Backbone interact. energy: -5.390 local terms energy: -740.986993 where: bonds (distance) C4'-P energy: -130.205 bonds (distance) P-C4' energy: -132.313 flat angles C4'-P-C4' energy: -156.371 flat angles P-C4'-P energy: -99.946 tors. eta vs tors. theta energy: -222.152 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2297.399261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.399261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.978613 (E_RNA) where: Base-Base interactions energy: -1575.982 where: short stacking energy: -636.547 Base-Backbone interact. energy: -5.482 local terms energy: -719.514535 where: bonds (distance) C4'-P energy: -132.619 bonds (distance) P-C4' energy: -155.060 flat angles C4'-P-C4' energy: -147.311 flat angles P-C4'-P energy: -93.118 tors. eta vs tors. theta energy: -191.406 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2178.490098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.490098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.763746 (E_RNA) where: Base-Base interactions energy: -1496.045 where: short stacking energy: -586.117 Base-Backbone interact. energy: -5.701 local terms energy: -678.017953 where: bonds (distance) C4'-P energy: -135.723 bonds (distance) P-C4' energy: -133.551 flat angles C4'-P-C4' energy: -149.269 flat angles P-C4'-P energy: -80.520 tors. eta vs tors. theta energy: -178.955 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2052.405354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.405354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.014591 (E_RNA) where: Base-Base interactions energy: -1390.562 where: short stacking energy: -607.389 Base-Backbone interact. energy: 3.701 local terms energy: -668.152978 where: bonds (distance) C4'-P energy: -133.042 bonds (distance) P-C4' energy: -123.229 flat angles C4'-P-C4' energy: -144.216 flat angles P-C4'-P energy: -91.208 tors. eta vs tors. theta energy: -176.458 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1822.483564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.483564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.000048 (E_RNA) where: Base-Base interactions energy: -1187.890 where: short stacking energy: -547.674 Base-Backbone interact. energy: -1.810 local terms energy: -635.300155 where: bonds (distance) C4'-P energy: -135.823 bonds (distance) P-C4' energy: -124.157 flat angles C4'-P-C4' energy: -137.959 flat angles P-C4'-P energy: -87.983 tors. eta vs tors. theta energy: -149.377 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1545.036169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.036169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.002932 (E_RNA) where: Base-Base interactions energy: -985.982 where: short stacking energy: -448.812 Base-Backbone interact. energy: 0.427 local terms energy: -562.448152 where: bonds (distance) C4'-P energy: -118.534 bonds (distance) P-C4' energy: -140.844 flat angles C4'-P-C4' energy: -123.815 flat angles P-C4'-P energy: -71.830 tors. eta vs tors. theta energy: -107.425 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1515.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.927840 (E_RNA) where: Base-Base interactions energy: -982.714 where: short stacking energy: -418.440 Base-Backbone interact. energy: -3.187 local terms energy: -539.026218 where: bonds (distance) C4'-P energy: -104.591 bonds (distance) P-C4' energy: -103.721 flat angles C4'-P-C4' energy: -125.163 flat angles P-C4'-P energy: -85.948 tors. eta vs tors. theta energy: -119.603 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1288.406217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.406217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.920796 (E_RNA) where: Base-Base interactions energy: -852.096 where: short stacking energy: -355.852 Base-Backbone interact. energy: 4.969 local terms energy: -461.793799 where: bonds (distance) C4'-P energy: -116.444 bonds (distance) P-C4' energy: -112.827 flat angles C4'-P-C4' energy: -84.273 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -73.932 Dist. restrs. and SS energy: 20.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1245.470043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.470043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.396684 (E_RNA) where: Base-Base interactions energy: -804.694 where: short stacking energy: -319.010 Base-Backbone interact. energy: -1.679 local terms energy: -454.023932 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -118.167 flat angles C4'-P-C4' energy: -121.369 flat angles P-C4'-P energy: -74.158 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 14.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2382.263760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.263760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.896329 (E_RNA) where: Base-Base interactions energy: -1622.388 where: short stacking energy: -705.192 Base-Backbone interact. energy: -0.732 local terms energy: -764.777176 where: bonds (distance) C4'-P energy: -139.406 bonds (distance) P-C4' energy: -129.838 flat angles C4'-P-C4' energy: -161.078 flat angles P-C4'-P energy: -114.559 tors. eta vs tors. theta energy: -219.896 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2334.711618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.711618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.458491 (E_RNA) where: Base-Base interactions energy: -1583.368 where: short stacking energy: -679.387 Base-Backbone interact. energy: -5.917 local terms energy: -749.172929 where: bonds (distance) C4'-P energy: -148.656 bonds (distance) P-C4' energy: -135.531 flat angles C4'-P-C4' energy: -150.873 flat angles P-C4'-P energy: -99.613 tors. eta vs tors. theta energy: -214.500 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2266.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.584566 (E_RNA) where: Base-Base interactions energy: -1570.326 where: short stacking energy: -632.981 Base-Backbone interact. energy: -2.648 local terms energy: -696.611170 where: bonds (distance) C4'-P energy: -129.075 bonds (distance) P-C4' energy: -137.458 flat angles C4'-P-C4' energy: -140.441 flat angles P-C4'-P energy: -96.609 tors. eta vs tors. theta energy: -193.027 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2178.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.153359 (E_RNA) where: Base-Base interactions energy: -1505.143 where: short stacking energy: -605.966 Base-Backbone interact. energy: -2.274 local terms energy: -673.736337 where: bonds (distance) C4'-P energy: -118.909 bonds (distance) P-C4' energy: -120.736 flat angles C4'-P-C4' energy: -146.181 flat angles P-C4'-P energy: -99.142 tors. eta vs tors. theta energy: -188.768 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2059.515933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.515933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.079364 (E_RNA) where: Base-Base interactions energy: -1398.204 where: short stacking energy: -587.593 Base-Backbone interact. energy: -1.686 local terms energy: -662.189919 where: bonds (distance) C4'-P energy: -122.551 bonds (distance) P-C4' energy: -134.332 flat angles C4'-P-C4' energy: -151.915 flat angles P-C4'-P energy: -81.732 tors. eta vs tors. theta energy: -171.660 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1806.261660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.261660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.605041 (E_RNA) where: Base-Base interactions energy: -1199.928 where: short stacking energy: -540.653 Base-Backbone interact. energy: -2.306 local terms energy: -608.370968 where: bonds (distance) C4'-P energy: -120.245 bonds (distance) P-C4' energy: -121.205 flat angles C4'-P-C4' energy: -133.285 flat angles P-C4'-P energy: -77.875 tors. eta vs tors. theta energy: -155.760 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1620.463032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.463032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.622808 (E_RNA) where: Base-Base interactions energy: -1051.642 where: short stacking energy: -462.098 Base-Backbone interact. energy: -2.938 local terms energy: -572.043155 where: bonds (distance) C4'-P energy: -117.628 bonds (distance) P-C4' energy: -121.594 flat angles C4'-P-C4' energy: -132.505 flat angles P-C4'-P energy: -74.792 tors. eta vs tors. theta energy: -125.524 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1462.781551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.781551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.628230 (E_RNA) where: Base-Base interactions energy: -958.753 where: short stacking energy: -401.926 Base-Backbone interact. energy: -2.382 local terms energy: -510.493909 where: bonds (distance) C4'-P energy: -134.335 bonds (distance) P-C4' energy: -112.294 flat angles C4'-P-C4' energy: -92.960 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -98.431 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1361.791908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.791908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.946665 (E_RNA) where: Base-Base interactions energy: -869.769 where: short stacking energy: -379.575 Base-Backbone interact. energy: -0.523 local terms energy: -509.654704 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -126.603 flat angles C4'-P-C4' energy: -123.773 flat angles P-C4'-P energy: -67.858 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: 18.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1214.234182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.234182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.520230 (E_RNA) where: Base-Base interactions energy: -799.117 where: short stacking energy: -340.826 Base-Backbone interact. energy: 3.701 local terms energy: -435.103399 where: bonds (distance) C4'-P energy: -110.821 bonds (distance) P-C4' energy: -109.041 flat angles C4'-P-C4' energy: -114.155 flat angles P-C4'-P energy: -63.240 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2383.565026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.565026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.443167 (E_RNA) where: Base-Base interactions energy: -1616.811 where: short stacking energy: -717.639 Base-Backbone interact. energy: 0.071 local terms energy: -774.702770 where: bonds (distance) C4'-P energy: -129.977 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -161.796 flat angles P-C4'-P energy: -119.426 tors. eta vs tors. theta energy: -223.253 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2384.686747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.686747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.162536 (E_RNA) where: Base-Base interactions energy: -1626.089 where: short stacking energy: -700.465 Base-Backbone interact. energy: -5.529 local terms energy: -755.544705 where: bonds (distance) C4'-P energy: -136.762 bonds (distance) P-C4' energy: -138.096 flat angles C4'-P-C4' energy: -155.816 flat angles P-C4'-P energy: -105.396 tors. eta vs tors. theta energy: -219.474 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2240.786570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.786570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.726505 (E_RNA) where: Base-Base interactions energy: -1546.018 where: short stacking energy: -635.114 Base-Backbone interact. energy: -5.816 local terms energy: -690.892445 where: bonds (distance) C4'-P energy: -120.851 bonds (distance) P-C4' energy: -117.538 flat angles C4'-P-C4' energy: -149.777 flat angles P-C4'-P energy: -112.285 tors. eta vs tors. theta energy: -190.440 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2164.795185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.872839 (E_RNA) where: Base-Base interactions energy: -1491.849 where: short stacking energy: -612.771 Base-Backbone interact. energy: -3.313 local terms energy: -671.710112 where: bonds (distance) C4'-P energy: -126.938 bonds (distance) P-C4' energy: -133.168 flat angles C4'-P-C4' energy: -136.878 flat angles P-C4'-P energy: -80.644 tors. eta vs tors. theta energy: -194.083 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2014.196132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.196132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.648594 (E_RNA) where: Base-Base interactions energy: -1355.611 where: short stacking energy: -580.933 Base-Backbone interact. energy: 1.086 local terms energy: -663.123815 where: bonds (distance) C4'-P energy: -113.018 bonds (distance) P-C4' energy: -127.898 flat angles C4'-P-C4' energy: -149.323 flat angles P-C4'-P energy: -99.120 tors. eta vs tors. theta energy: -173.764 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1811.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.562498 (E_RNA) where: Base-Base interactions energy: -1172.869 where: short stacking energy: -539.629 Base-Backbone interact. energy: -2.838 local terms energy: -639.855650 where: bonds (distance) C4'-P energy: -108.186 bonds (distance) P-C4' energy: -132.692 flat angles C4'-P-C4' energy: -146.905 flat angles P-C4'-P energy: -105.780 tors. eta vs tors. theta energy: -146.293 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1610.656272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.656272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.875441 (E_RNA) where: Base-Base interactions energy: -1050.496 where: short stacking energy: -456.857 Base-Backbone interact. energy: 4.675 local terms energy: -569.054546 where: bonds (distance) C4'-P energy: -110.644 bonds (distance) P-C4' energy: -122.024 flat angles C4'-P-C4' energy: -124.630 flat angles P-C4'-P energy: -87.847 tors. eta vs tors. theta energy: -123.910 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1471.720787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.720787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.166696 (E_RNA) where: Base-Base interactions energy: -987.078 where: short stacking energy: -439.210 Base-Backbone interact. energy: -2.079 local terms energy: -490.009684 where: bonds (distance) C4'-P energy: -89.423 bonds (distance) P-C4' energy: -95.386 flat angles C4'-P-C4' energy: -122.234 flat angles P-C4'-P energy: -66.671 tors. eta vs tors. theta energy: -116.296 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1372.846126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.914471 (E_RNA) where: Base-Base interactions energy: -873.401 where: short stacking energy: -375.265 Base-Backbone interact. energy: -3.842 local terms energy: -510.671071 where: bonds (distance) C4'-P energy: -118.548 bonds (distance) P-C4' energy: -110.938 flat angles C4'-P-C4' energy: -128.292 flat angles P-C4'-P energy: -66.093 tors. eta vs tors. theta energy: -86.800 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1257.187834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.187834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.810784 (E_RNA) where: Base-Base interactions energy: -807.562 where: short stacking energy: -335.867 Base-Backbone interact. energy: 1.012 local terms energy: -469.260681 where: bonds (distance) C4'-P energy: -119.449 bonds (distance) P-C4' energy: -92.807 flat angles C4'-P-C4' energy: -112.701 flat angles P-C4'-P energy: -77.753 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: 18.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2412.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.135956 (E_RNA) where: Base-Base interactions energy: -1617.573 where: short stacking energy: -644.084 Base-Backbone interact. energy: -8.536 local terms energy: -788.027016 where: bonds (distance) C4'-P energy: -141.378 bonds (distance) P-C4' energy: -150.971 flat angles C4'-P-C4' energy: -165.705 flat angles P-C4'-P energy: -112.092 tors. eta vs tors. theta energy: -217.880 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2338.310050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.310050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.714929 (E_RNA) where: Base-Base interactions energy: -1599.253 where: short stacking energy: -688.065 Base-Backbone interact. energy: -1.467 local terms energy: -741.994714 where: bonds (distance) C4'-P energy: -130.263 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -154.197 flat angles P-C4'-P energy: -103.565 tors. eta vs tors. theta energy: -220.732 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2232.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.031075 (E_RNA) where: Base-Base interactions energy: -1504.579 where: short stacking energy: -617.191 Base-Backbone interact. energy: -3.620 local terms energy: -724.832991 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -142.097 flat angles C4'-P-C4' energy: -138.323 flat angles P-C4'-P energy: -105.271 tors. eta vs tors. theta energy: -203.792 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2158.937182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.937182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.457959 (E_RNA) where: Base-Base interactions energy: -1465.673 where: short stacking energy: -610.814 Base-Backbone interact. energy: -5.800 local terms energy: -691.984894 where: bonds (distance) C4'-P energy: -134.000 bonds (distance) P-C4' energy: -132.930 flat angles C4'-P-C4' energy: -160.296 flat angles P-C4'-P energy: -84.832 tors. eta vs tors. theta energy: -179.927 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2051.634430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.634430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.223305 (E_RNA) where: Base-Base interactions energy: -1390.109 where: short stacking energy: -565.469 Base-Backbone interact. energy: -0.480 local terms energy: -664.634579 where: bonds (distance) C4'-P energy: -143.202 bonds (distance) P-C4' energy: -114.162 flat angles C4'-P-C4' energy: -138.670 flat angles P-C4'-P energy: -94.942 tors. eta vs tors. theta energy: -173.659 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1786.764559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.702241 (E_RNA) where: Base-Base interactions energy: -1174.138 where: short stacking energy: -528.207 Base-Backbone interact. energy: -3.549 local terms energy: -615.015660 where: bonds (distance) C4'-P energy: -123.269 bonds (distance) P-C4' energy: -129.218 flat angles C4'-P-C4' energy: -140.874 flat angles P-C4'-P energy: -75.709 tors. eta vs tors. theta energy: -145.946 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1584.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.937156 (E_RNA) where: Base-Base interactions energy: -1052.149 where: short stacking energy: -444.434 Base-Backbone interact. energy: 2.161 local terms energy: -540.949397 where: bonds (distance) C4'-P energy: -125.107 bonds (distance) P-C4' energy: -108.574 flat angles C4'-P-C4' energy: -121.011 flat angles P-C4'-P energy: -72.085 tors. eta vs tors. theta energy: -114.173 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1469.621433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.621433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.624204 (E_RNA) where: Base-Base interactions energy: -949.684 where: short stacking energy: -414.794 Base-Backbone interact. energy: 10.674 local terms energy: -533.615042 where: bonds (distance) C4'-P energy: -112.172 bonds (distance) P-C4' energy: -122.903 flat angles C4'-P-C4' energy: -114.984 flat angles P-C4'-P energy: -76.793 tors. eta vs tors. theta energy: -106.763 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1327.490777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.490777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.830805 (E_RNA) where: Base-Base interactions energy: -846.101 where: short stacking energy: -378.023 Base-Backbone interact. energy: 0.362 local terms energy: -493.091992 where: bonds (distance) C4'-P energy: -119.047 bonds (distance) P-C4' energy: -112.773 flat angles C4'-P-C4' energy: -95.019 flat angles P-C4'-P energy: -75.136 tors. eta vs tors. theta energy: -91.117 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1331.307264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.307264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.609805 (E_RNA) where: Base-Base interactions energy: -851.596 where: short stacking energy: -383.074 Base-Backbone interact. energy: 2.857 local terms energy: -495.870018 where: bonds (distance) C4'-P energy: -127.930 bonds (distance) P-C4' energy: -108.699 flat angles C4'-P-C4' energy: -117.411 flat angles P-C4'-P energy: -54.604 tors. eta vs tors. theta energy: -87.225 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2435.823754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.823754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.972425 (E_RNA) where: Base-Base interactions energy: -1685.944 where: short stacking energy: -711.954 Base-Backbone interact. energy: -4.136 local terms energy: -747.892885 where: bonds (distance) C4'-P energy: -126.497 bonds (distance) P-C4' energy: -127.813 flat angles C4'-P-C4' energy: -158.597 flat angles P-C4'-P energy: -116.581 tors. eta vs tors. theta energy: -218.405 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2357.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.522485 (E_RNA) where: Base-Base interactions energy: -1624.653 where: short stacking energy: -679.527 Base-Backbone interact. energy: 5.839 local terms energy: -744.707926 where: bonds (distance) C4'-P energy: -150.459 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -147.496 flat angles P-C4'-P energy: -101.811 tors. eta vs tors. theta energy: -220.119 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2243.897579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.897579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.755540 (E_RNA) where: Base-Base interactions energy: -1529.779 where: short stacking energy: -621.869 Base-Backbone interact. energy: -3.489 local terms energy: -712.487300 where: bonds (distance) C4'-P energy: -136.575 bonds (distance) P-C4' energy: -157.200 flat angles C4'-P-C4' energy: -155.413 flat angles P-C4'-P energy: -83.184 tors. eta vs tors. theta energy: -180.116 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2148.615441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.615441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.792103 (E_RNA) where: Base-Base interactions energy: -1470.836 where: short stacking energy: -591.392 Base-Backbone interact. energy: -5.901 local terms energy: -675.054526 where: bonds (distance) C4'-P energy: -117.620 bonds (distance) P-C4' energy: -129.719 flat angles C4'-P-C4' energy: -145.261 flat angles P-C4'-P energy: -93.312 tors. eta vs tors. theta energy: -189.142 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2083.439964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.439964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.472480 (E_RNA) where: Base-Base interactions energy: -1442.494 where: short stacking energy: -601.478 Base-Backbone interact. energy: -4.483 local terms energy: -640.495338 where: bonds (distance) C4'-P energy: -113.559 bonds (distance) P-C4' energy: -115.047 flat angles C4'-P-C4' energy: -148.602 flat angles P-C4'-P energy: -78.011 tors. eta vs tors. theta energy: -185.277 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1815.597455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.597455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.507108 (E_RNA) where: Base-Base interactions energy: -1207.086 where: short stacking energy: -541.278 Base-Backbone interact. energy: -4.673 local terms energy: -611.748139 where: bonds (distance) C4'-P energy: -114.776 bonds (distance) P-C4' energy: -122.907 flat angles C4'-P-C4' energy: -141.112 flat angles P-C4'-P energy: -82.526 tors. eta vs tors. theta energy: -150.427 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1609.638840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.638840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.882026 (E_RNA) where: Base-Base interactions energy: -1057.519 where: short stacking energy: -444.169 Base-Backbone interact. energy: 3.619 local terms energy: -561.981873 where: bonds (distance) C4'-P energy: -129.462 bonds (distance) P-C4' energy: -117.001 flat angles C4'-P-C4' energy: -131.479 flat angles P-C4'-P energy: -78.822 tors. eta vs tors. theta energy: -105.218 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1484.442527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.442527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.931105 (E_RNA) where: Base-Base interactions energy: -941.954 where: short stacking energy: -424.365 Base-Backbone interact. energy: 0.100 local terms energy: -546.076626 where: bonds (distance) C4'-P energy: -124.055 bonds (distance) P-C4' energy: -116.279 flat angles C4'-P-C4' energy: -123.858 flat angles P-C4'-P energy: -69.582 tors. eta vs tors. theta energy: -112.303 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1326.407022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.407022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.838502 (E_RNA) where: Base-Base interactions energy: -851.661 where: short stacking energy: -395.203 Base-Backbone interact. energy: 0.801 local terms energy: -485.978675 where: bonds (distance) C4'-P energy: -108.501 bonds (distance) P-C4' energy: -104.268 flat angles C4'-P-C4' energy: -101.992 flat angles P-C4'-P energy: -73.634 tors. eta vs tors. theta energy: -97.584 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1351.939673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.939673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.442856 (E_RNA) where: Base-Base interactions energy: -875.116 where: short stacking energy: -416.286 Base-Backbone interact. energy: 0.020 local terms energy: -482.347294 where: bonds (distance) C4'-P energy: -111.168 bonds (distance) P-C4' energy: -112.231 flat angles C4'-P-C4' energy: -114.277 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2442.226772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.226772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.550675 (E_RNA) where: Base-Base interactions energy: -1678.321 where: short stacking energy: -712.908 Base-Backbone interact. energy: -7.450 local terms energy: -758.779282 where: bonds (distance) C4'-P energy: -145.318 bonds (distance) P-C4' energy: -117.786 flat angles C4'-P-C4' energy: -160.196 flat angles P-C4'-P energy: -118.667 tors. eta vs tors. theta energy: -216.812 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2365.104101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.104101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.497467 (E_RNA) where: Base-Base interactions energy: -1607.611 where: short stacking energy: -696.375 Base-Backbone interact. energy: 0.891 local terms energy: -763.777598 where: bonds (distance) C4'-P energy: -137.512 bonds (distance) P-C4' energy: -136.403 flat angles C4'-P-C4' energy: -154.509 flat angles P-C4'-P energy: -112.306 tors. eta vs tors. theta energy: -223.048 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2204.972178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.267884 (E_RNA) where: Base-Base interactions energy: -1499.471 where: short stacking energy: -634.505 Base-Backbone interact. energy: -0.330 local terms energy: -706.467628 where: bonds (distance) C4'-P energy: -128.653 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -152.337 flat angles P-C4'-P energy: -96.995 tors. eta vs tors. theta energy: -194.905 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2158.827851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.827851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.361501 (E_RNA) where: Base-Base interactions energy: -1465.967 where: short stacking energy: -594.842 Base-Backbone interact. energy: 0.281 local terms energy: -695.676023 where: bonds (distance) C4'-P energy: -135.946 bonds (distance) P-C4' energy: -150.822 flat angles C4'-P-C4' energy: -141.557 flat angles P-C4'-P energy: -92.094 tors. eta vs tors. theta energy: -175.257 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2073.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.100205 (E_RNA) where: Base-Base interactions energy: -1403.001 where: short stacking energy: -572.951 Base-Backbone interact. energy: -5.253 local terms energy: -667.845883 where: bonds (distance) C4'-P energy: -120.348 bonds (distance) P-C4' energy: -131.863 flat angles C4'-P-C4' energy: -132.942 flat angles P-C4'-P energy: -102.722 tors. eta vs tors. theta energy: -179.972 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1798.262762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.262762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.977357 (E_RNA) where: Base-Base interactions energy: -1192.006 where: short stacking energy: -520.627 Base-Backbone interact. energy: -1.730 local terms energy: -609.241701 where: bonds (distance) C4'-P energy: -115.025 bonds (distance) P-C4' energy: -118.685 flat angles C4'-P-C4' energy: -143.386 flat angles P-C4'-P energy: -97.988 tors. eta vs tors. theta energy: -134.158 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1613.983938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.983938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.743955 (E_RNA) where: Base-Base interactions energy: -1049.399 where: short stacking energy: -462.982 Base-Backbone interact. energy: 3.085 local terms energy: -575.429314 where: bonds (distance) C4'-P energy: -117.977 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -130.758 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -129.004 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1446.890710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.890710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.818792 (E_RNA) where: Base-Base interactions energy: -956.649 where: short stacking energy: -407.093 Base-Backbone interact. energy: -0.003 local terms energy: -495.166412 where: bonds (distance) C4'-P energy: -106.579 bonds (distance) P-C4' energy: -116.179 flat angles C4'-P-C4' energy: -108.580 flat angles P-C4'-P energy: -81.055 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1490.677971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.677971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.534099 (E_RNA) where: Base-Base interactions energy: -991.168 where: short stacking energy: -398.698 Base-Backbone interact. energy: -2.018 local terms energy: -505.347766 where: bonds (distance) C4'-P energy: -102.182 bonds (distance) P-C4' energy: -109.936 flat angles C4'-P-C4' energy: -113.376 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -107.785 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1291.331410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.331410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.579985 (E_RNA) where: Base-Base interactions energy: -823.237 where: short stacking energy: -340.928 Base-Backbone interact. energy: -4.037 local terms energy: -481.306310 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -115.106 flat angles C4'-P-C4' energy: -119.336 flat angles P-C4'-P energy: -70.568 tors. eta vs tors. theta energy: -90.794 Dist. restrs. and SS energy: 17.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2400.793549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.793549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.679932 (E_RNA) where: Base-Base interactions energy: -1624.287 where: short stacking energy: -690.465 Base-Backbone interact. energy: -6.602 local terms energy: -771.790754 where: bonds (distance) C4'-P energy: -141.951 bonds (distance) P-C4' energy: -126.766 flat angles C4'-P-C4' energy: -166.772 flat angles P-C4'-P energy: -114.282 tors. eta vs tors. theta energy: -222.020 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2343.024355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.024355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.945592 (E_RNA) where: Base-Base interactions energy: -1591.773 where: short stacking energy: -711.108 Base-Backbone interact. energy: -2.025 local terms energy: -755.147674 where: bonds (distance) C4'-P energy: -139.073 bonds (distance) P-C4' energy: -152.018 flat angles C4'-P-C4' energy: -154.601 flat angles P-C4'-P energy: -98.014 tors. eta vs tors. theta energy: -211.441 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2245.221575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.221575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.181132 (E_RNA) where: Base-Base interactions energy: -1560.845 where: short stacking energy: -639.707 Base-Backbone interact. energy: -4.261 local terms energy: -683.074805 where: bonds (distance) C4'-P energy: -109.223 bonds (distance) P-C4' energy: -136.617 flat angles C4'-P-C4' energy: -146.866 flat angles P-C4'-P energy: -101.473 tors. eta vs tors. theta energy: -188.896 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2156.531040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.531040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.911021 (E_RNA) where: Base-Base interactions energy: -1465.720 where: short stacking energy: -602.840 Base-Backbone interact. energy: -4.262 local terms energy: -688.928318 where: bonds (distance) C4'-P energy: -115.199 bonds (distance) P-C4' energy: -144.199 flat angles C4'-P-C4' energy: -141.179 flat angles P-C4'-P energy: -107.822 tors. eta vs tors. theta energy: -180.529 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2056.592723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.592723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.432819 (E_RNA) where: Base-Base interactions energy: -1383.061 where: short stacking energy: -577.318 Base-Backbone interact. energy: -2.162 local terms energy: -677.209919 where: bonds (distance) C4'-P energy: -133.678 bonds (distance) P-C4' energy: -130.368 flat angles C4'-P-C4' energy: -147.117 flat angles P-C4'-P energy: -92.782 tors. eta vs tors. theta energy: -173.265 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1773.070180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.070180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.924739 (E_RNA) where: Base-Base interactions energy: -1183.544 where: short stacking energy: -512.285 Base-Backbone interact. energy: 1.710 local terms energy: -598.090864 where: bonds (distance) C4'-P energy: -137.604 bonds (distance) P-C4' energy: -123.143 flat angles C4'-P-C4' energy: -122.010 flat angles P-C4'-P energy: -73.188 tors. eta vs tors. theta energy: -142.145 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1609.192885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.192885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.666285 (E_RNA) where: Base-Base interactions energy: -1030.879 where: short stacking energy: -458.240 Base-Backbone interact. energy: -1.562 local terms energy: -583.225933 where: bonds (distance) C4'-P energy: -99.809 bonds (distance) P-C4' energy: -132.045 flat angles C4'-P-C4' energy: -130.977 flat angles P-C4'-P energy: -84.536 tors. eta vs tors. theta energy: -135.858 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1480.350844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.350844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.364093 (E_RNA) where: Base-Base interactions energy: -979.443 where: short stacking energy: -399.787 Base-Backbone interact. energy: -1.975 local terms energy: -504.945985 where: bonds (distance) C4'-P energy: -110.678 bonds (distance) P-C4' energy: -100.706 flat angles C4'-P-C4' energy: -125.854 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -101.591 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1456.028233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.028233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.524020 (E_RNA) where: Base-Base interactions energy: -930.642 where: short stacking energy: -414.318 Base-Backbone interact. energy: 1.064 local terms energy: -533.945779 where: bonds (distance) C4'-P energy: -117.046 bonds (distance) P-C4' energy: -119.818 flat angles C4'-P-C4' energy: -115.779 flat angles P-C4'-P energy: -83.485 tors. eta vs tors. theta energy: -97.818 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1296.163512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.163512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.141596 (E_RNA) where: Base-Base interactions energy: -865.284 where: short stacking energy: -380.467 Base-Backbone interact. energy: -2.229 local terms energy: -446.629540 where: bonds (distance) C4'-P energy: -101.368 bonds (distance) P-C4' energy: -101.719 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: 17.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2433.548305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.548305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.629233 (E_RNA) where: Base-Base interactions energy: -1667.884 where: short stacking energy: -669.661 Base-Backbone interact. energy: -2.432 local terms energy: -764.312615 where: bonds (distance) C4'-P energy: -142.636 bonds (distance) P-C4' energy: -130.170 flat angles C4'-P-C4' energy: -160.752 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -224.489 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2356.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.354552 (E_RNA) where: Base-Base interactions energy: -1641.201 where: short stacking energy: -698.474 Base-Backbone interact. energy: -2.831 local terms energy: -718.322106 where: bonds (distance) C4'-P energy: -125.105 bonds (distance) P-C4' energy: -138.388 flat angles C4'-P-C4' energy: -148.341 flat angles P-C4'-P energy: -83.848 tors. eta vs tors. theta energy: -222.640 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2230.465655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.465655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.721369 (E_RNA) where: Base-Base interactions energy: -1531.825 where: short stacking energy: -635.762 Base-Backbone interact. energy: -4.447 local terms energy: -696.449785 where: bonds (distance) C4'-P energy: -121.610 bonds (distance) P-C4' energy: -136.471 flat angles C4'-P-C4' energy: -150.889 flat angles P-C4'-P energy: -91.531 tors. eta vs tors. theta energy: -195.948 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2160.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.938563 (E_RNA) where: Base-Base interactions energy: -1482.923 where: short stacking energy: -623.618 Base-Backbone interact. energy: -0.304 local terms energy: -678.710946 where: bonds (distance) C4'-P energy: -125.237 bonds (distance) P-C4' energy: -131.800 flat angles C4'-P-C4' energy: -146.477 flat angles P-C4'-P energy: -95.462 tors. eta vs tors. theta energy: -179.736 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2027.671542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.671542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.370226 (E_RNA) where: Base-Base interactions energy: -1430.687 where: short stacking energy: -580.662 Base-Backbone interact. energy: -8.262 local terms energy: -592.420519 where: bonds (distance) C4'-P energy: -96.904 bonds (distance) P-C4' energy: -108.765 flat angles C4'-P-C4' energy: -135.248 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -169.530 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1806.085083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.085083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.086148 (E_RNA) where: Base-Base interactions energy: -1187.577 where: short stacking energy: -516.901 Base-Backbone interact. energy: -2.832 local terms energy: -621.677104 where: bonds (distance) C4'-P energy: -114.222 bonds (distance) P-C4' energy: -133.673 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -87.673 tors. eta vs tors. theta energy: -159.340 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1590.450353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.450353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.511639 (E_RNA) where: Base-Base interactions energy: -1038.241 where: short stacking energy: -461.438 Base-Backbone interact. energy: -2.006 local terms energy: -558.264493 where: bonds (distance) C4'-P energy: -119.482 bonds (distance) P-C4' energy: -130.287 flat angles C4'-P-C4' energy: -125.172 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -119.386 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1513.586515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.586515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.917637 (E_RNA) where: Base-Base interactions energy: -998.410 where: short stacking energy: -401.469 Base-Backbone interact. energy: 0.219 local terms energy: -517.726017 where: bonds (distance) C4'-P energy: -112.380 bonds (distance) P-C4' energy: -145.329 flat angles C4'-P-C4' energy: -110.145 flat angles P-C4'-P energy: -63.493 tors. eta vs tors. theta energy: -86.379 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1406.753898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.753898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.113271 (E_RNA) where: Base-Base interactions energy: -906.137 where: short stacking energy: -364.778 Base-Backbone interact. energy: -0.274 local terms energy: -502.701893 where: bonds (distance) C4'-P energy: -102.586 bonds (distance) P-C4' energy: -116.042 flat angles C4'-P-C4' energy: -124.427 flat angles P-C4'-P energy: -78.250 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1310.629499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.629499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.846340 (E_RNA) where: Base-Base interactions energy: -868.029 where: short stacking energy: -366.555 Base-Backbone interact. energy: -4.083 local terms energy: -449.733883 where: bonds (distance) C4'-P energy: -86.064 bonds (distance) P-C4' energy: -113.175 flat angles C4'-P-C4' energy: -118.161 flat angles P-C4'-P energy: -61.645 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2454.580712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.580712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.878070 (E_RNA) where: Base-Base interactions energy: -1683.575 where: short stacking energy: -706.384 Base-Backbone interact. energy: -4.716 local terms energy: -767.586837 where: bonds (distance) C4'-P energy: -141.767 bonds (distance) P-C4' energy: -148.043 flat angles C4'-P-C4' energy: -154.850 flat angles P-C4'-P energy: -99.375 tors. eta vs tors. theta energy: -223.552 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2370.930066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.930066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.664000 (E_RNA) where: Base-Base interactions energy: -1628.496 where: short stacking energy: -727.721 Base-Backbone interact. energy: -0.597 local terms energy: -747.571260 where: bonds (distance) C4'-P energy: -136.387 bonds (distance) P-C4' energy: -129.704 flat angles C4'-P-C4' energy: -157.023 flat angles P-C4'-P energy: -104.138 tors. eta vs tors. theta energy: -220.319 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2255.108848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.108848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.411060 (E_RNA) where: Base-Base interactions energy: -1550.979 where: short stacking energy: -665.170 Base-Backbone interact. energy: -4.646 local terms energy: -700.785850 where: bonds (distance) C4'-P energy: -108.236 bonds (distance) P-C4' energy: -141.153 flat angles C4'-P-C4' energy: -153.744 flat angles P-C4'-P energy: -95.808 tors. eta vs tors. theta energy: -201.845 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2114.630228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.630228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.293644 (E_RNA) where: Base-Base interactions energy: -1440.679 where: short stacking energy: -581.346 Base-Backbone interact. energy: 0.167 local terms energy: -676.781649 where: bonds (distance) C4'-P energy: -128.926 bonds (distance) P-C4' energy: -138.989 flat angles C4'-P-C4' energy: -143.682 flat angles P-C4'-P energy: -94.132 tors. eta vs tors. theta energy: -171.053 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2067.856107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.856107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.571336 (E_RNA) where: Base-Base interactions energy: -1434.993 where: short stacking energy: -592.088 Base-Backbone interact. energy: 2.681 local terms energy: -639.259851 where: bonds (distance) C4'-P energy: -123.556 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -137.500 flat angles P-C4'-P energy: -93.065 tors. eta vs tors. theta energy: -177.748 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1782.737628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.737628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.888112 (E_RNA) where: Base-Base interactions energy: -1185.505 where: short stacking energy: -520.351 Base-Backbone interact. energy: -3.253 local terms energy: -605.130242 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -135.784 flat angles C4'-P-C4' energy: -138.264 flat angles P-C4'-P energy: -85.330 tors. eta vs tors. theta energy: -138.653 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1599.249206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.249206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.698579 (E_RNA) where: Base-Base interactions energy: -1015.529 where: short stacking energy: -442.948 Base-Backbone interact. energy: -1.661 local terms energy: -587.508972 where: bonds (distance) C4'-P energy: -129.729 bonds (distance) P-C4' energy: -127.299 flat angles C4'-P-C4' energy: -136.237 flat angles P-C4'-P energy: -83.216 tors. eta vs tors. theta energy: -111.029 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1524.203761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.203761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.062042 (E_RNA) where: Base-Base interactions energy: -1002.742 where: short stacking energy: -443.303 Base-Backbone interact. energy: -0.654 local terms energy: -523.665663 where: bonds (distance) C4'-P energy: -98.235 bonds (distance) P-C4' energy: -121.401 flat angles C4'-P-C4' energy: -118.708 flat angles P-C4'-P energy: -73.773 tors. eta vs tors. theta energy: -111.549 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1381.016327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.016327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.133794 (E_RNA) where: Base-Base interactions energy: -895.249 where: short stacking energy: -370.370 Base-Backbone interact. energy: -0.792 local terms energy: -495.092960 where: bonds (distance) C4'-P energy: -107.548 bonds (distance) P-C4' energy: -112.565 flat angles C4'-P-C4' energy: -114.627 flat angles P-C4'-P energy: -72.742 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1288.077971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.077971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.553031 (E_RNA) where: Base-Base interactions energy: -830.472 where: short stacking energy: -350.404 Base-Backbone interact. energy: -1.877 local terms energy: -469.203584 where: bonds (distance) C4'-P energy: -90.155 bonds (distance) P-C4' energy: -107.097 flat angles C4'-P-C4' energy: -121.416 flat angles P-C4'-P energy: -85.992 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2436.916807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.916807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.321152 (E_RNA) where: Base-Base interactions energy: -1690.766 where: short stacking energy: -697.523 Base-Backbone interact. energy: -1.633 local terms energy: -745.922433 where: bonds (distance) C4'-P energy: -134.183 bonds (distance) P-C4' energy: -141.568 flat angles C4'-P-C4' energy: -154.714 flat angles P-C4'-P energy: -97.319 tors. eta vs tors. theta energy: -218.138 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2343.853728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.853728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.042351 (E_RNA) where: Base-Base interactions energy: -1608.087 where: short stacking energy: -701.793 Base-Backbone interact. energy: 0.760 local terms energy: -740.715343 where: bonds (distance) C4'-P energy: -135.952 bonds (distance) P-C4' energy: -134.747 flat angles C4'-P-C4' energy: -149.837 flat angles P-C4'-P energy: -100.483 tors. eta vs tors. theta energy: -219.695 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2238.074946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.074946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.368449 (E_RNA) where: Base-Base interactions energy: -1538.472 where: short stacking energy: -655.172 Base-Backbone interact. energy: -1.760 local terms energy: -699.136467 where: bonds (distance) C4'-P energy: -119.160 bonds (distance) P-C4' energy: -137.570 flat angles C4'-P-C4' energy: -144.394 flat angles P-C4'-P energy: -107.386 tors. eta vs tors. theta energy: -190.627 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2160.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.918461 (E_RNA) where: Base-Base interactions energy: -1461.337 where: short stacking energy: -599.503 Base-Backbone interact. energy: -5.055 local terms energy: -700.526267 where: bonds (distance) C4'-P energy: -125.417 bonds (distance) P-C4' energy: -149.925 flat angles C4'-P-C4' energy: -134.118 flat angles P-C4'-P energy: -101.859 tors. eta vs tors. theta energy: -189.206 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2083.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.133997 (E_RNA) where: Base-Base interactions energy: -1438.603 where: short stacking energy: -579.830 Base-Backbone interact. energy: -3.185 local terms energy: -647.346036 where: bonds (distance) C4'-P energy: -122.051 bonds (distance) P-C4' energy: -122.236 flat angles C4'-P-C4' energy: -144.573 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -169.516 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1822.888085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.888085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.107261 (E_RNA) where: Base-Base interactions energy: -1221.941 where: short stacking energy: -513.991 Base-Backbone interact. energy: -0.895 local terms energy: -606.271095 where: bonds (distance) C4'-P energy: -115.786 bonds (distance) P-C4' energy: -111.248 flat angles C4'-P-C4' energy: -138.975 flat angles P-C4'-P energy: -98.361 tors. eta vs tors. theta energy: -141.900 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1637.233041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.233041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.103725 (E_RNA) where: Base-Base interactions energy: -1067.399 where: short stacking energy: -452.500 Base-Backbone interact. energy: 4.304 local terms energy: -580.009015 where: bonds (distance) C4'-P energy: -116.699 bonds (distance) P-C4' energy: -122.725 flat angles C4'-P-C4' energy: -137.763 flat angles P-C4'-P energy: -78.122 tors. eta vs tors. theta energy: -124.700 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1512.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.993282 (E_RNA) where: Base-Base interactions energy: -996.250 where: short stacking energy: -432.675 Base-Backbone interact. energy: 3.869 local terms energy: -524.611665 where: bonds (distance) C4'-P energy: -103.245 bonds (distance) P-C4' energy: -105.210 flat angles C4'-P-C4' energy: -117.209 flat angles P-C4'-P energy: -82.877 tors. eta vs tors. theta energy: -116.071 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1355.796594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.796594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.165206 (E_RNA) where: Base-Base interactions energy: -854.011 where: short stacking energy: -378.732 Base-Backbone interact. energy: 0.184 local terms energy: -516.338974 where: bonds (distance) C4'-P energy: -106.837 bonds (distance) P-C4' energy: -119.364 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -84.745 tors. eta vs tors. theta energy: -97.045 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1280.467161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.467161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.371202 (E_RNA) where: Base-Base interactions energy: -832.565 where: short stacking energy: -316.366 Base-Backbone interact. energy: -0.616 local terms energy: -462.189792 where: bonds (distance) C4'-P energy: -119.895 bonds (distance) P-C4' energy: -98.127 flat angles C4'-P-C4' energy: -99.685 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: 14.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2405.220461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.220461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.291647 (E_RNA) where: Base-Base interactions energy: -1633.209 where: short stacking energy: -719.859 Base-Backbone interact. energy: -3.977 local terms energy: -770.105671 where: bonds (distance) C4'-P energy: -127.875 bonds (distance) P-C4' energy: -135.027 flat angles C4'-P-C4' energy: -169.817 flat angles P-C4'-P energy: -112.866 tors. eta vs tors. theta energy: -224.522 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2379.370842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.370842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.894611 (E_RNA) where: Base-Base interactions energy: -1623.321 where: short stacking energy: -699.346 Base-Backbone interact. energy: -1.887 local terms energy: -759.687030 where: bonds (distance) C4'-P energy: -131.080 bonds (distance) P-C4' energy: -142.599 flat angles C4'-P-C4' energy: -157.509 flat angles P-C4'-P energy: -111.975 tors. eta vs tors. theta energy: -216.524 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2273.234752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.234752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.940360 (E_RNA) where: Base-Base interactions energy: -1564.914 where: short stacking energy: -641.411 Base-Backbone interact. energy: -4.205 local terms energy: -706.820572 where: bonds (distance) C4'-P energy: -126.875 bonds (distance) P-C4' energy: -136.062 flat angles C4'-P-C4' energy: -153.307 flat angles P-C4'-P energy: -106.774 tors. eta vs tors. theta energy: -183.802 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2109.649172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.649172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.167261 (E_RNA) where: Base-Base interactions energy: -1409.419 where: short stacking energy: -602.556 Base-Backbone interact. energy: -3.338 local terms energy: -702.410487 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -140.150 flat angles C4'-P-C4' energy: -150.339 flat angles P-C4'-P energy: -87.299 tors. eta vs tors. theta energy: -189.654 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2082.111424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.111424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.941580 (E_RNA) where: Base-Base interactions energy: -1404.122 where: short stacking energy: -544.843 Base-Backbone interact. energy: -3.087 local terms energy: -677.733088 where: bonds (distance) C4'-P energy: -142.532 bonds (distance) P-C4' energy: -121.187 flat angles C4'-P-C4' energy: -154.771 flat angles P-C4'-P energy: -87.163 tors. eta vs tors. theta energy: -172.081 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1795.879308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.879308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.283240 (E_RNA) where: Base-Base interactions energy: -1213.232 where: short stacking energy: -508.093 Base-Backbone interact. energy: 1.272 local terms energy: -593.323686 where: bonds (distance) C4'-P energy: -126.551 bonds (distance) P-C4' energy: -108.535 flat angles C4'-P-C4' energy: -134.707 flat angles P-C4'-P energy: -85.629 tors. eta vs tors. theta energy: -137.902 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1636.644340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.644340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.012457 (E_RNA) where: Base-Base interactions energy: -1081.478 where: short stacking energy: -456.219 Base-Backbone interact. energy: 2.246 local terms energy: -567.780886 where: bonds (distance) C4'-P energy: -117.952 bonds (distance) P-C4' energy: -129.502 flat angles C4'-P-C4' energy: -122.814 flat angles P-C4'-P energy: -82.684 tors. eta vs tors. theta energy: -114.829 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1526.439078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.439078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.013740 (E_RNA) where: Base-Base interactions energy: -1009.633 where: short stacking energy: -438.405 Base-Backbone interact. energy: -3.415 local terms energy: -516.965330 where: bonds (distance) C4'-P energy: -106.547 bonds (distance) P-C4' energy: -90.578 flat angles C4'-P-C4' energy: -117.757 flat angles P-C4'-P energy: -72.685 tors. eta vs tors. theta energy: -129.398 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1298.700242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.700242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.831868 (E_RNA) where: Base-Base interactions energy: -855.521 where: short stacking energy: -379.787 Base-Backbone interact. energy: 2.662 local terms energy: -462.972453 where: bonds (distance) C4'-P energy: -122.500 bonds (distance) P-C4' energy: -104.313 flat angles C4'-P-C4' energy: -105.528 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1311.815677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.815677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.616095 (E_RNA) where: Base-Base interactions energy: -864.066 where: short stacking energy: -339.445 Base-Backbone interact. energy: 2.646 local terms energy: -457.196210 where: bonds (distance) C4'-P energy: -95.095 bonds (distance) P-C4' energy: -101.812 flat angles C4'-P-C4' energy: -107.862 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2449.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.342956 (E_RNA) where: Base-Base interactions energy: -1661.682 where: short stacking energy: -715.571 Base-Backbone interact. energy: -2.925 local terms energy: -786.735441 where: bonds (distance) C4'-P energy: -146.572 bonds (distance) P-C4' energy: -136.273 flat angles C4'-P-C4' energy: -166.558 flat angles P-C4'-P energy: -111.158 tors. eta vs tors. theta energy: -226.175 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2320.493371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.493371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.880306 (E_RNA) where: Base-Base interactions energy: -1631.693 where: short stacking energy: -662.793 Base-Backbone interact. energy: -1.339 local terms energy: -691.848034 where: bonds (distance) C4'-P energy: -127.654 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -150.399 flat angles P-C4'-P energy: -81.931 tors. eta vs tors. theta energy: -198.066 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2247.171441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.171441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.688070 (E_RNA) where: Base-Base interactions energy: -1559.405 where: short stacking energy: -637.582 Base-Backbone interact. energy: -0.157 local terms energy: -689.126548 where: bonds (distance) C4'-P energy: -130.410 bonds (distance) P-C4' energy: -131.636 flat angles C4'-P-C4' energy: -150.577 flat angles P-C4'-P energy: -81.621 tors. eta vs tors. theta energy: -194.882 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2142.190964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.190964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.636785 (E_RNA) where: Base-Base interactions energy: -1454.595 where: short stacking energy: -602.298 Base-Backbone interact. energy: -1.989 local terms energy: -689.053736 where: bonds (distance) C4'-P energy: -131.751 bonds (distance) P-C4' energy: -137.323 flat angles C4'-P-C4' energy: -141.910 flat angles P-C4'-P energy: -94.934 tors. eta vs tors. theta energy: -183.136 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2044.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.434240 (E_RNA) where: Base-Base interactions energy: -1373.826 where: short stacking energy: -550.716 Base-Backbone interact. energy: -5.071 local terms energy: -667.537600 where: bonds (distance) C4'-P energy: -127.197 bonds (distance) P-C4' energy: -128.515 flat angles C4'-P-C4' energy: -145.820 flat angles P-C4'-P energy: -104.962 tors. eta vs tors. theta energy: -161.043 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1782.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.876998 (E_RNA) where: Base-Base interactions energy: -1210.408 where: short stacking energy: -497.037 Base-Backbone interact. energy: -3.806 local terms energy: -571.662336 where: bonds (distance) C4'-P energy: -133.409 bonds (distance) P-C4' energy: -104.126 flat angles C4'-P-C4' energy: -135.948 flat angles P-C4'-P energy: -79.830 tors. eta vs tors. theta energy: -118.349 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1654.319407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.319407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.074687 (E_RNA) where: Base-Base interactions energy: -1114.813 where: short stacking energy: -477.048 Base-Backbone interact. energy: -4.339 local terms energy: -542.922249 where: bonds (distance) C4'-P energy: -109.484 bonds (distance) P-C4' energy: -115.737 flat angles C4'-P-C4' energy: -118.777 flat angles P-C4'-P energy: -70.801 tors. eta vs tors. theta energy: -128.124 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1512.058843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.058843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.357276 (E_RNA) where: Base-Base interactions energy: -957.244 where: short stacking energy: -444.641 Base-Backbone interact. energy: -2.493 local terms energy: -555.619844 where: bonds (distance) C4'-P energy: -117.809 bonds (distance) P-C4' energy: -127.667 flat angles C4'-P-C4' energy: -127.898 flat angles P-C4'-P energy: -73.534 tors. eta vs tors. theta energy: -108.710 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1390.020943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.020943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.641753 (E_RNA) where: Base-Base interactions energy: -899.155 where: short stacking energy: -394.802 Base-Backbone interact. energy: 9.864 local terms energy: -506.350483 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -110.976 flat angles P-C4'-P energy: -87.298 tors. eta vs tors. theta energy: -94.259 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1251.232569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.232569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.038080 (E_RNA) where: Base-Base interactions energy: -825.702 where: short stacking energy: -320.879 Base-Backbone interact. energy: 0.357 local terms energy: -439.692362 where: bonds (distance) C4'-P energy: -113.851 bonds (distance) P-C4' energy: -113.110 flat angles C4'-P-C4' energy: -100.025 flat angles P-C4'-P energy: -67.676 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 13.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2420.456233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.456233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.333148 (E_RNA) where: Base-Base interactions energy: -1661.885 where: short stacking energy: -703.302 Base-Backbone interact. energy: -2.846 local terms energy: -756.601837 where: bonds (distance) C4'-P energy: -118.356 bonds (distance) P-C4' energy: -136.476 flat angles C4'-P-C4' energy: -164.304 flat angles P-C4'-P energy: -114.201 tors. eta vs tors. theta energy: -223.266 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2303.358345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.358345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.723161 (E_RNA) where: Base-Base interactions energy: -1575.516 where: short stacking energy: -625.672 Base-Backbone interact. energy: -3.789 local terms energy: -726.418286 where: bonds (distance) C4'-P energy: -135.759 bonds (distance) P-C4' energy: -148.164 flat angles C4'-P-C4' energy: -155.091 flat angles P-C4'-P energy: -97.518 tors. eta vs tors. theta energy: -189.885 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2252.186924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.186924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.462343 (E_RNA) where: Base-Base interactions energy: -1541.343 where: short stacking energy: -634.259 Base-Backbone interact. energy: 0.422 local terms energy: -718.541354 where: bonds (distance) C4'-P energy: -140.451 bonds (distance) P-C4' energy: -130.522 flat angles C4'-P-C4' energy: -152.624 flat angles P-C4'-P energy: -105.356 tors. eta vs tors. theta energy: -189.588 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2158.870058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.870058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.163032 (E_RNA) where: Base-Base interactions energy: -1458.494 where: short stacking energy: -609.982 Base-Backbone interact. energy: -7.395 local terms energy: -697.274327 where: bonds (distance) C4'-P energy: -120.597 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -149.294 flat angles P-C4'-P energy: -102.596 tors. eta vs tors. theta energy: -197.363 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2014.191895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.191895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.314528 (E_RNA) where: Base-Base interactions energy: -1382.852 where: short stacking energy: -560.883 Base-Backbone interact. energy: 0.008 local terms energy: -633.470346 where: bonds (distance) C4'-P energy: -116.231 bonds (distance) P-C4' energy: -129.238 flat angles C4'-P-C4' energy: -127.779 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -179.757 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1840.878989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.878989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.192101 (E_RNA) where: Base-Base interactions energy: -1229.804 where: short stacking energy: -499.941 Base-Backbone interact. energy: 0.510 local terms energy: -613.898252 where: bonds (distance) C4'-P energy: -92.319 bonds (distance) P-C4' energy: -135.157 flat angles C4'-P-C4' energy: -144.009 flat angles P-C4'-P energy: -87.950 tors. eta vs tors. theta energy: -154.463 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1647.496443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.496443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.868556 (E_RNA) where: Base-Base interactions energy: -1068.060 where: short stacking energy: -456.866 Base-Backbone interact. energy: 0.408 local terms energy: -585.216236 where: bonds (distance) C4'-P energy: -122.923 bonds (distance) P-C4' energy: -105.475 flat angles C4'-P-C4' energy: -135.095 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -126.987 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1503.429206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.429206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.234749 (E_RNA) where: Base-Base interactions energy: -1012.541 where: short stacking energy: -432.966 Base-Backbone interact. energy: 2.721 local terms energy: -496.415079 where: bonds (distance) C4'-P energy: -115.216 bonds (distance) P-C4' energy: -103.032 flat angles C4'-P-C4' energy: -121.940 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -103.186 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1424.542241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.542241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.092233 (E_RNA) where: Base-Base interactions energy: -948.741 where: short stacking energy: -410.247 Base-Backbone interact. energy: -3.059 local terms energy: -477.292231 where: bonds (distance) C4'-P energy: -101.800 bonds (distance) P-C4' energy: -114.561 flat angles C4'-P-C4' energy: -111.350 flat angles P-C4'-P energy: -69.912 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1274.470299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.470299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.009006 (E_RNA) where: Base-Base interactions energy: -856.203 where: short stacking energy: -372.295 Base-Backbone interact. energy: 0.724 local terms energy: -437.529445 where: bonds (distance) C4'-P energy: -91.826 bonds (distance) P-C4' energy: -107.541 flat angles C4'-P-C4' energy: -118.106 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 18.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2419.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.934545 (E_RNA) where: Base-Base interactions energy: -1640.044 where: short stacking energy: -704.333 Base-Backbone interact. energy: -3.184 local terms energy: -778.706247 where: bonds (distance) C4'-P energy: -128.406 bonds (distance) P-C4' energy: -137.174 flat angles C4'-P-C4' energy: -166.145 flat angles P-C4'-P energy: -116.298 tors. eta vs tors. theta energy: -230.683 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2327.278552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.278552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.142560 (E_RNA) where: Base-Base interactions energy: -1607.696 where: short stacking energy: -692.271 Base-Backbone interact. energy: -4.028 local terms energy: -716.418778 where: bonds (distance) C4'-P energy: -135.053 bonds (distance) P-C4' energy: -117.271 flat angles C4'-P-C4' energy: -162.511 flat angles P-C4'-P energy: -103.449 tors. eta vs tors. theta energy: -198.135 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2268.585625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.585625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.890434 (E_RNA) where: Base-Base interactions energy: -1579.141 where: short stacking energy: -647.726 Base-Backbone interact. energy: 2.187 local terms energy: -697.936223 where: bonds (distance) C4'-P energy: -103.627 bonds (distance) P-C4' energy: -148.321 flat angles C4'-P-C4' energy: -146.135 flat angles P-C4'-P energy: -92.705 tors. eta vs tors. theta energy: -207.148 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2134.288654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.288654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.266270 (E_RNA) where: Base-Base interactions energy: -1450.042 where: short stacking energy: -595.059 Base-Backbone interact. energy: -7.582 local terms energy: -679.642825 where: bonds (distance) C4'-P energy: -122.711 bonds (distance) P-C4' energy: -134.019 flat angles C4'-P-C4' energy: -141.879 flat angles P-C4'-P energy: -89.555 tors. eta vs tors. theta energy: -191.478 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2081.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.483040 (E_RNA) where: Base-Base interactions energy: -1425.429 where: short stacking energy: -597.518 Base-Backbone interact. energy: -2.911 local terms energy: -656.142461 where: bonds (distance) C4'-P energy: -109.424 bonds (distance) P-C4' energy: -141.005 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -77.250 tors. eta vs tors. theta energy: -184.137 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1836.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.002569 (E_RNA) where: Base-Base interactions energy: -1240.467 where: short stacking energy: -549.520 Base-Backbone interact. energy: -0.490 local terms energy: -601.045844 where: bonds (distance) C4'-P energy: -113.362 bonds (distance) P-C4' energy: -93.758 flat angles C4'-P-C4' energy: -140.790 flat angles P-C4'-P energy: -93.878 tors. eta vs tors. theta energy: -159.258 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1651.073030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.073030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.057256 (E_RNA) where: Base-Base interactions energy: -1093.385 where: short stacking energy: -496.859 Base-Backbone interact. energy: 1.631 local terms energy: -567.302640 where: bonds (distance) C4'-P energy: -109.683 bonds (distance) P-C4' energy: -106.269 flat angles C4'-P-C4' energy: -142.558 flat angles P-C4'-P energy: -77.212 tors. eta vs tors. theta energy: -131.581 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1526.828702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.828702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.106425 (E_RNA) where: Base-Base interactions energy: -994.220 where: short stacking energy: -418.038 Base-Backbone interact. energy: -4.282 local terms energy: -530.604139 where: bonds (distance) C4'-P energy: -112.625 bonds (distance) P-C4' energy: -101.205 flat angles C4'-P-C4' energy: -131.805 flat angles P-C4'-P energy: -82.884 tors. eta vs tors. theta energy: -102.085 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1352.501509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.501509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.216371 (E_RNA) where: Base-Base interactions energy: -842.591 where: short stacking energy: -358.255 Base-Backbone interact. energy: 7.856 local terms energy: -529.481282 where: bonds (distance) C4'-P energy: -115.268 bonds (distance) P-C4' energy: -126.921 flat angles C4'-P-C4' energy: -115.822 flat angles P-C4'-P energy: -68.474 tors. eta vs tors. theta energy: -102.996 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1247.476167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.476167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.978412 (E_RNA) where: Base-Base interactions energy: -800.411 where: short stacking energy: -341.530 Base-Backbone interact. energy: -2.987 local terms energy: -463.581000 where: bonds (distance) C4'-P energy: -116.462 bonds (distance) P-C4' energy: -110.025 flat angles C4'-P-C4' energy: -115.262 flat angles P-C4'-P energy: -60.242 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 19.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2403.479810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.479810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.961362 (E_RNA) where: Base-Base interactions energy: -1624.503 where: short stacking energy: -669.605 Base-Backbone interact. energy: -4.277 local terms energy: -776.181866 where: bonds (distance) C4'-P energy: -140.515 bonds (distance) P-C4' energy: -132.463 flat angles C4'-P-C4' energy: -169.154 flat angles P-C4'-P energy: -117.483 tors. eta vs tors. theta energy: -216.566 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2364.473168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.473168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.688459 (E_RNA) where: Base-Base interactions energy: -1597.794 where: short stacking energy: -678.063 Base-Backbone interact. energy: -5.418 local terms energy: -767.477167 where: bonds (distance) C4'-P energy: -146.308 bonds (distance) P-C4' energy: -143.757 flat angles C4'-P-C4' energy: -149.626 flat angles P-C4'-P energy: -112.512 tors. eta vs tors. theta energy: -215.274 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2275.222458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.222458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.682097 (E_RNA) where: Base-Base interactions energy: -1562.720 where: short stacking energy: -641.855 Base-Backbone interact. energy: 0.043 local terms energy: -715.004818 where: bonds (distance) C4'-P energy: -137.957 bonds (distance) P-C4' energy: -128.699 flat angles C4'-P-C4' energy: -163.512 flat angles P-C4'-P energy: -99.916 tors. eta vs tors. theta energy: -184.922 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2140.160778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.160778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.482994 (E_RNA) where: Base-Base interactions energy: -1465.230 where: short stacking energy: -589.935 Base-Backbone interact. energy: 1.597 local terms energy: -678.850428 where: bonds (distance) C4'-P energy: -134.094 bonds (distance) P-C4' energy: -129.411 flat angles C4'-P-C4' energy: -141.255 flat angles P-C4'-P energy: -91.348 tors. eta vs tors. theta energy: -182.742 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2055.807434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.807434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.275533 (E_RNA) where: Base-Base interactions energy: -1382.425 where: short stacking energy: -577.507 Base-Backbone interact. energy: -3.167 local terms energy: -673.683446 where: bonds (distance) C4'-P energy: -132.638 bonds (distance) P-C4' energy: -127.559 flat angles C4'-P-C4' energy: -149.478 flat angles P-C4'-P energy: -93.204 tors. eta vs tors. theta energy: -170.804 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1854.051344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.051344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.205308 (E_RNA) where: Base-Base interactions energy: -1224.820 where: short stacking energy: -526.162 Base-Backbone interact. energy: -1.942 local terms energy: -635.443115 where: bonds (distance) C4'-P energy: -122.459 bonds (distance) P-C4' energy: -133.333 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -91.407 tors. eta vs tors. theta energy: -147.704 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1668.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.327465 (E_RNA) where: Base-Base interactions energy: -1079.865 where: short stacking energy: -472.183 Base-Backbone interact. energy: 0.125 local terms energy: -596.586752 where: bonds (distance) C4'-P energy: -137.075 bonds (distance) P-C4' energy: -125.959 flat angles C4'-P-C4' energy: -126.158 flat angles P-C4'-P energy: -81.065 tors. eta vs tors. theta energy: -126.330 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1585.542557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.542557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.129012 (E_RNA) where: Base-Base interactions energy: -1073.039 where: short stacking energy: -447.751 Base-Backbone interact. energy: 0.351 local terms energy: -515.440764 where: bonds (distance) C4'-P energy: -124.120 bonds (distance) P-C4' energy: -102.828 flat angles C4'-P-C4' energy: -120.362 flat angles P-C4'-P energy: -65.231 tors. eta vs tors. theta energy: -102.900 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1337.628019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.628019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.362349 (E_RNA) where: Base-Base interactions energy: -890.266 where: short stacking energy: -391.303 Base-Backbone interact. energy: -2.945 local terms energy: -450.151272 where: bonds (distance) C4'-P energy: -87.744 bonds (distance) P-C4' energy: -100.200 flat angles C4'-P-C4' energy: -110.238 flat angles P-C4'-P energy: -63.533 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1282.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.873321 (E_RNA) where: Base-Base interactions energy: -809.405 where: short stacking energy: -322.788 Base-Backbone interact. energy: -4.219 local terms energy: -478.249262 where: bonds (distance) C4'-P energy: -103.994 bonds (distance) P-C4' energy: -126.240 flat angles C4'-P-C4' energy: -121.067 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2437.893272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.893272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.724969 (E_RNA) where: Base-Base interactions energy: -1681.066 where: short stacking energy: -710.579 Base-Backbone interact. energy: -2.926 local terms energy: -756.733454 where: bonds (distance) C4'-P energy: -147.198 bonds (distance) P-C4' energy: -133.407 flat angles C4'-P-C4' energy: -149.173 flat angles P-C4'-P energy: -103.459 tors. eta vs tors. theta energy: -223.497 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2324.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.929770 (E_RNA) where: Base-Base interactions energy: -1588.512 where: short stacking energy: -667.493 Base-Backbone interact. energy: -3.037 local terms energy: -740.380124 where: bonds (distance) C4'-P energy: -138.583 bonds (distance) P-C4' energy: -144.238 flat angles C4'-P-C4' energy: -149.723 flat angles P-C4'-P energy: -91.868 tors. eta vs tors. theta energy: -215.968 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2255.987968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.987968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.980779 (E_RNA) where: Base-Base interactions energy: -1520.441 where: short stacking energy: -624.177 Base-Backbone interact. energy: -2.677 local terms energy: -733.862693 where: bonds (distance) C4'-P energy: -137.519 bonds (distance) P-C4' energy: -143.321 flat angles C4'-P-C4' energy: -156.994 flat angles P-C4'-P energy: -89.630 tors. eta vs tors. theta energy: -206.399 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2137.918888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.918888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.997322 (E_RNA) where: Base-Base interactions energy: -1493.333 where: short stacking energy: -615.008 Base-Backbone interact. energy: 0.700 local terms energy: -647.363611 where: bonds (distance) C4'-P energy: -106.583 bonds (distance) P-C4' energy: -116.062 flat angles C4'-P-C4' energy: -149.242 flat angles P-C4'-P energy: -92.393 tors. eta vs tors. theta energy: -183.084 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2037.997896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.997896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.843162 (E_RNA) where: Base-Base interactions energy: -1381.716 where: short stacking energy: -576.587 Base-Backbone interact. energy: 0.292 local terms energy: -667.419171 where: bonds (distance) C4'-P energy: -131.576 bonds (distance) P-C4' energy: -127.279 flat angles C4'-P-C4' energy: -138.378 flat angles P-C4'-P energy: -95.142 tors. eta vs tors. theta energy: -175.043 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1884.171159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.171159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.540966 (E_RNA) where: Base-Base interactions energy: -1248.278 where: short stacking energy: -559.308 Base-Backbone interact. energy: 2.055 local terms energy: -640.317944 where: bonds (distance) C4'-P energy: -110.158 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -135.589 flat angles P-C4'-P energy: -91.453 tors. eta vs tors. theta energy: -180.927 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1695.322943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.322943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.300259 (E_RNA) where: Base-Base interactions energy: -1152.538 where: short stacking energy: -486.340 Base-Backbone interact. energy: 2.266 local terms energy: -552.028417 where: bonds (distance) C4'-P energy: -112.590 bonds (distance) P-C4' energy: -113.214 flat angles C4'-P-C4' energy: -120.636 flat angles P-C4'-P energy: -77.899 tors. eta vs tors. theta energy: -127.689 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1616.971597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.971597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.284841 (E_RNA) where: Base-Base interactions energy: -1093.118 where: short stacking energy: -464.855 Base-Backbone interact. energy: 2.564 local terms energy: -527.730825 where: bonds (distance) C4'-P energy: -115.942 bonds (distance) P-C4' energy: -90.188 flat angles C4'-P-C4' energy: -133.582 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -124.362 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1314.004442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.004442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.871205 (E_RNA) where: Base-Base interactions energy: -836.527 where: short stacking energy: -378.156 Base-Backbone interact. energy: 0.373 local terms energy: -489.717455 where: bonds (distance) C4'-P energy: -110.994 bonds (distance) P-C4' energy: -118.050 flat angles C4'-P-C4' energy: -102.782 flat angles P-C4'-P energy: -79.212 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1277.806559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.697342 (E_RNA) where: Base-Base interactions energy: -822.863 where: short stacking energy: -344.351 Base-Backbone interact. energy: -3.775 local terms energy: -462.060257 where: bonds (distance) C4'-P energy: -102.853 bonds (distance) P-C4' energy: -100.083 flat angles C4'-P-C4' energy: -117.487 flat angles P-C4'-P energy: -70.853 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: 10.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2422.803724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.803724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.093145 (E_RNA) where: Base-Base interactions energy: -1645.496 where: short stacking energy: -714.685 Base-Backbone interact. energy: -4.945 local terms energy: -773.652568 where: bonds (distance) C4'-P energy: -138.616 bonds (distance) P-C4' energy: -142.776 flat angles C4'-P-C4' energy: -166.382 flat angles P-C4'-P energy: -102.535 tors. eta vs tors. theta energy: -223.343 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2343.226824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.003619 (E_RNA) where: Base-Base interactions energy: -1609.012 where: short stacking energy: -698.491 Base-Backbone interact. energy: 0.563 local terms energy: -741.554710 where: bonds (distance) C4'-P energy: -127.711 bonds (distance) P-C4' energy: -134.028 flat angles C4'-P-C4' energy: -159.785 flat angles P-C4'-P energy: -107.546 tors. eta vs tors. theta energy: -212.485 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2267.134240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.134240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.291479 (E_RNA) where: Base-Base interactions energy: -1557.703 where: short stacking energy: -647.908 Base-Backbone interact. energy: 1.459 local terms energy: -712.047287 where: bonds (distance) C4'-P energy: -147.892 bonds (distance) P-C4' energy: -137.662 flat angles C4'-P-C4' energy: -152.078 flat angles P-C4'-P energy: -80.460 tors. eta vs tors. theta energy: -193.956 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2173.032550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.032550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.217277 (E_RNA) where: Base-Base interactions energy: -1503.483 where: short stacking energy: -625.832 Base-Backbone interact. energy: -0.064 local terms energy: -671.670395 where: bonds (distance) C4'-P energy: -118.483 bonds (distance) P-C4' energy: -134.199 flat angles C4'-P-C4' energy: -139.342 flat angles P-C4'-P energy: -97.537 tors. eta vs tors. theta energy: -182.110 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2045.550107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.550107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.241687 (E_RNA) where: Base-Base interactions energy: -1394.131 where: short stacking energy: -567.860 Base-Backbone interact. energy: -4.072 local terms energy: -650.038686 where: bonds (distance) C4'-P energy: -132.493 bonds (distance) P-C4' energy: -112.651 flat angles C4'-P-C4' energy: -145.975 flat angles P-C4'-P energy: -78.946 tors. eta vs tors. theta energy: -179.974 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1903.139782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.139782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.155936 (E_RNA) where: Base-Base interactions energy: -1267.476 where: short stacking energy: -563.774 Base-Backbone interact. energy: -0.089 local terms energy: -636.590847 where: bonds (distance) C4'-P energy: -109.274 bonds (distance) P-C4' energy: -132.959 flat angles C4'-P-C4' energy: -150.518 flat angles P-C4'-P energy: -80.936 tors. eta vs tors. theta energy: -162.905 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1655.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.476142 (E_RNA) where: Base-Base interactions energy: -1107.740 where: short stacking energy: -454.840 Base-Backbone interact. energy: -3.451 local terms energy: -549.285537 where: bonds (distance) C4'-P energy: -105.222 bonds (distance) P-C4' energy: -115.648 flat angles C4'-P-C4' energy: -132.549 flat angles P-C4'-P energy: -76.103 tors. eta vs tors. theta energy: -119.763 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1506.584143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.629570 (E_RNA) where: Base-Base interactions energy: -975.314 where: short stacking energy: -415.983 Base-Backbone interact. energy: -3.946 local terms energy: -532.368939 where: bonds (distance) C4'-P energy: -113.029 bonds (distance) P-C4' energy: -125.042 flat angles C4'-P-C4' energy: -119.426 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -94.632 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1366.912621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.912621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.421498 (E_RNA) where: Base-Base interactions energy: -890.541 where: short stacking energy: -382.692 Base-Backbone interact. energy: -0.869 local terms energy: -486.011658 where: bonds (distance) C4'-P energy: -102.708 bonds (distance) P-C4' energy: -116.462 flat angles C4'-P-C4' energy: -117.603 flat angles P-C4'-P energy: -74.414 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1275.768422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.768422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.935187 (E_RNA) where: Base-Base interactions energy: -779.677 where: short stacking energy: -313.753 Base-Backbone interact. energy: 0.642 local terms energy: -504.900504 where: bonds (distance) C4'-P energy: -123.551 bonds (distance) P-C4' energy: -140.542 flat angles C4'-P-C4' energy: -117.598 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2419.530689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.530689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.752469 (E_RNA) where: Base-Base interactions energy: -1637.108 where: short stacking energy: -693.315 Base-Backbone interact. energy: -8.045 local terms energy: -776.600245 where: bonds (distance) C4'-P energy: -149.653 bonds (distance) P-C4' energy: -144.555 flat angles C4'-P-C4' energy: -158.048 flat angles P-C4'-P energy: -100.591 tors. eta vs tors. theta energy: -223.753 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2341.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.114416 (E_RNA) where: Base-Base interactions energy: -1604.254 where: short stacking energy: -700.109 Base-Backbone interact. energy: -1.221 local terms energy: -742.639456 where: bonds (distance) C4'-P energy: -135.589 bonds (distance) P-C4' energy: -136.729 flat angles C4'-P-C4' energy: -143.925 flat angles P-C4'-P energy: -106.506 tors. eta vs tors. theta energy: -219.890 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2256.153816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.153816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.026407 (E_RNA) where: Base-Base interactions energy: -1550.754 where: short stacking energy: -664.723 Base-Backbone interact. energy: -2.670 local terms energy: -704.601767 where: bonds (distance) C4'-P energy: -130.645 bonds (distance) P-C4' energy: -130.347 flat angles C4'-P-C4' energy: -158.393 flat angles P-C4'-P energy: -81.382 tors. eta vs tors. theta energy: -203.834 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2103.557405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.557405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.856203 (E_RNA) where: Base-Base interactions energy: -1433.351 where: short stacking energy: -575.618 Base-Backbone interact. energy: -1.707 local terms energy: -671.798317 where: bonds (distance) C4'-P energy: -125.876 bonds (distance) P-C4' energy: -133.384 flat angles C4'-P-C4' energy: -143.965 flat angles P-C4'-P energy: -87.391 tors. eta vs tors. theta energy: -181.183 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2009.280851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.280851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.333386 (E_RNA) where: Base-Base interactions energy: -1344.031 where: short stacking energy: -564.533 Base-Backbone interact. energy: -3.355 local terms energy: -666.946906 where: bonds (distance) C4'-P energy: -128.606 bonds (distance) P-C4' energy: -122.090 flat angles C4'-P-C4' energy: -141.563 flat angles P-C4'-P energy: -106.949 tors. eta vs tors. theta energy: -167.738 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1837.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.305333 (E_RNA) where: Base-Base interactions energy: -1234.958 where: short stacking energy: -542.665 Base-Backbone interact. energy: -0.504 local terms energy: -604.843077 where: bonds (distance) C4'-P energy: -122.152 bonds (distance) P-C4' energy: -131.047 flat angles C4'-P-C4' energy: -115.471 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -157.210 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1670.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.937643 (E_RNA) where: Base-Base interactions energy: -1119.075 where: short stacking energy: -477.164 Base-Backbone interact. energy: -0.822 local terms energy: -557.040192 where: bonds (distance) C4'-P energy: -103.229 bonds (distance) P-C4' energy: -120.989 flat angles C4'-P-C4' energy: -129.092 flat angles P-C4'-P energy: -62.862 tors. eta vs tors. theta energy: -140.868 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1546.843562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.843562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.180703 (E_RNA) where: Base-Base interactions energy: -1018.662 where: short stacking energy: -428.774 Base-Backbone interact. energy: 1.505 local terms energy: -535.023716 where: bonds (distance) C4'-P energy: -119.817 bonds (distance) P-C4' energy: -115.345 flat angles C4'-P-C4' energy: -123.316 flat angles P-C4'-P energy: -71.960 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1492.051118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.051118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.763732 (E_RNA) where: Base-Base interactions energy: -1000.320 where: short stacking energy: -412.348 Base-Backbone interact. energy: 1.643 local terms energy: -497.086940 where: bonds (distance) C4'-P energy: -108.126 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -116.167 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1198.542548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.542548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.715408 (E_RNA) where: Base-Base interactions energy: -740.016 where: short stacking energy: -324.100 Base-Backbone interact. energy: 2.527 local terms energy: -478.225938 where: bonds (distance) C4'-P energy: -104.306 bonds (distance) P-C4' energy: -117.449 flat angles C4'-P-C4' energy: -125.002 flat angles P-C4'-P energy: -65.710 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 17.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2393.326292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.326292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.056068 (E_RNA) where: Base-Base interactions energy: -1607.604 where: short stacking energy: -680.102 Base-Backbone interact. energy: -4.481 local terms energy: -782.970341 where: bonds (distance) C4'-P energy: -156.108 bonds (distance) P-C4' energy: -148.313 flat angles C4'-P-C4' energy: -161.077 flat angles P-C4'-P energy: -107.455 tors. eta vs tors. theta energy: -210.017 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2362.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.265873 (E_RNA) where: Base-Base interactions energy: -1627.175 where: short stacking energy: -693.681 Base-Backbone interact. energy: 2.964 local terms energy: -748.054328 where: bonds (distance) C4'-P energy: -140.470 bonds (distance) P-C4' energy: -149.812 flat angles C4'-P-C4' energy: -142.543 flat angles P-C4'-P energy: -97.243 tors. eta vs tors. theta energy: -217.986 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2263.044972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.044972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.768933 (E_RNA) where: Base-Base interactions energy: -1569.485 where: short stacking energy: -641.403 Base-Backbone interact. energy: -5.377 local terms energy: -690.907060 where: bonds (distance) C4'-P energy: -116.209 bonds (distance) P-C4' energy: -127.022 flat angles C4'-P-C4' energy: -146.839 flat angles P-C4'-P energy: -102.042 tors. eta vs tors. theta energy: -198.795 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2105.384016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.384016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.391413 (E_RNA) where: Base-Base interactions energy: -1444.648 where: short stacking energy: -613.962 Base-Backbone interact. energy: -1.515 local terms energy: -662.228671 where: bonds (distance) C4'-P energy: -123.768 bonds (distance) P-C4' energy: -111.216 flat angles C4'-P-C4' energy: -147.836 flat angles P-C4'-P energy: -96.340 tors. eta vs tors. theta energy: -183.069 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2054.819268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.819268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.069368 (E_RNA) where: Base-Base interactions energy: -1413.485 where: short stacking energy: -569.386 Base-Backbone interact. energy: -0.844 local terms energy: -643.740924 where: bonds (distance) C4'-P energy: -116.462 bonds (distance) P-C4' energy: -136.799 flat angles C4'-P-C4' energy: -138.740 flat angles P-C4'-P energy: -78.386 tors. eta vs tors. theta energy: -173.354 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1794.963695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.963695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.222434 (E_RNA) where: Base-Base interactions energy: -1187.989 where: short stacking energy: -503.978 Base-Backbone interact. energy: -2.436 local terms energy: -605.797154 where: bonds (distance) C4'-P energy: -128.101 bonds (distance) P-C4' energy: -116.897 flat angles C4'-P-C4' energy: -137.228 flat angles P-C4'-P energy: -82.220 tors. eta vs tors. theta energy: -141.351 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1715.615071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.615071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.772533 (E_RNA) where: Base-Base interactions energy: -1177.390 where: short stacking energy: -489.956 Base-Backbone interact. energy: 0.133 local terms energy: -542.515462 where: bonds (distance) C4'-P energy: -103.883 bonds (distance) P-C4' energy: -107.439 flat angles C4'-P-C4' energy: -115.343 flat angles P-C4'-P energy: -83.184 tors. eta vs tors. theta energy: -132.666 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1563.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.692829 (E_RNA) where: Base-Base interactions energy: -1033.731 where: short stacking energy: -422.687 Base-Backbone interact. energy: -2.632 local terms energy: -534.330343 where: bonds (distance) C4'-P energy: -125.498 bonds (distance) P-C4' energy: -116.088 flat angles C4'-P-C4' energy: -108.877 flat angles P-C4'-P energy: -76.092 tors. eta vs tors. theta energy: -107.776 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1419.363092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.363092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.939742 (E_RNA) where: Base-Base interactions energy: -985.766 where: short stacking energy: -419.796 Base-Backbone interact. energy: 2.146 local terms energy: -438.319589 where: bonds (distance) C4'-P energy: -94.311 bonds (distance) P-C4' energy: -92.181 flat angles C4'-P-C4' energy: -94.245 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -95.648 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1197.670295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.670295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.368908 (E_RNA) where: Base-Base interactions energy: -769.894 where: short stacking energy: -324.137 Base-Backbone interact. energy: -0.341 local terms energy: -442.133915 where: bonds (distance) C4'-P energy: -95.839 bonds (distance) P-C4' energy: -79.322 flat angles C4'-P-C4' energy: -127.768 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 14.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2390.681662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.681662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.388320 (E_RNA) where: Base-Base interactions energy: -1627.918 where: short stacking energy: -703.974 Base-Backbone interact. energy: -1.258 local terms energy: -763.212683 where: bonds (distance) C4'-P energy: -142.399 bonds (distance) P-C4' energy: -136.750 flat angles C4'-P-C4' energy: -163.552 flat angles P-C4'-P energy: -100.297 tors. eta vs tors. theta energy: -220.215 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2343.294195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.294195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.093550 (E_RNA) where: Base-Base interactions energy: -1598.888 where: short stacking energy: -695.075 Base-Backbone interact. energy: 2.162 local terms energy: -753.367165 where: bonds (distance) C4'-P energy: -119.114 bonds (distance) P-C4' energy: -142.322 flat angles C4'-P-C4' energy: -159.560 flat angles P-C4'-P energy: -104.829 tors. eta vs tors. theta energy: -227.542 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2255.509929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.509929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.577424 (E_RNA) where: Base-Base interactions energy: -1548.221 where: short stacking energy: -642.606 Base-Backbone interact. energy: -5.955 local terms energy: -704.401914 where: bonds (distance) C4'-P energy: -121.355 bonds (distance) P-C4' energy: -133.430 flat angles C4'-P-C4' energy: -147.765 flat angles P-C4'-P energy: -101.667 tors. eta vs tors. theta energy: -200.184 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2095.834656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.834656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.804357 (E_RNA) where: Base-Base interactions energy: -1388.669 where: short stacking energy: -605.180 Base-Backbone interact. energy: -4.367 local terms energy: -705.768713 where: bonds (distance) C4'-P energy: -127.858 bonds (distance) P-C4' energy: -137.867 flat angles C4'-P-C4' energy: -167.650 flat angles P-C4'-P energy: -94.798 tors. eta vs tors. theta energy: -177.595 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2042.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.971580 (E_RNA) where: Base-Base interactions energy: -1388.205 where: short stacking energy: -586.540 Base-Backbone interact. energy: 3.110 local terms energy: -661.875768 where: bonds (distance) C4'-P energy: -129.663 bonds (distance) P-C4' energy: -127.733 flat angles C4'-P-C4' energy: -142.624 flat angles P-C4'-P energy: -96.767 tors. eta vs tors. theta energy: -165.089 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1790.200906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.200906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.323623 (E_RNA) where: Base-Base interactions energy: -1154.704 where: short stacking energy: -492.834 Base-Backbone interact. energy: -3.033 local terms energy: -634.586106 where: bonds (distance) C4'-P energy: -124.228 bonds (distance) P-C4' energy: -126.049 flat angles C4'-P-C4' energy: -136.247 flat angles P-C4'-P energy: -105.873 tors. eta vs tors. theta energy: -142.190 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1703.416401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.416401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.679231 (E_RNA) where: Base-Base interactions energy: -1141.886 where: short stacking energy: -511.446 Base-Backbone interact. energy: 2.720 local terms energy: -570.513187 where: bonds (distance) C4'-P energy: -103.071 bonds (distance) P-C4' energy: -115.770 flat angles C4'-P-C4' energy: -140.908 flat angles P-C4'-P energy: -84.883 tors. eta vs tors. theta energy: -125.881 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1559.911446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.911446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.554040 (E_RNA) where: Base-Base interactions energy: -1031.550 where: short stacking energy: -441.167 Base-Backbone interact. energy: -0.618 local terms energy: -534.385903 where: bonds (distance) C4'-P energy: -97.448 bonds (distance) P-C4' energy: -123.847 flat angles C4'-P-C4' energy: -121.609 flat angles P-C4'-P energy: -75.922 tors. eta vs tors. theta energy: -115.561 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1418.169231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.169231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.353738 (E_RNA) where: Base-Base interactions energy: -924.511 where: short stacking energy: -399.958 Base-Backbone interact. energy: -8.032 local terms energy: -494.811084 where: bonds (distance) C4'-P energy: -96.421 bonds (distance) P-C4' energy: -115.204 flat angles C4'-P-C4' energy: -119.252 flat angles P-C4'-P energy: -69.051 tors. eta vs tors. theta energy: -94.883 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1299.347183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.869184 (E_RNA) where: Base-Base interactions energy: -853.072 where: short stacking energy: -362.608 Base-Backbone interact. energy: -3.724 local terms energy: -449.072648 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -109.333 flat angles C4'-P-C4' energy: -97.561 flat angles P-C4'-P energy: -64.123 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2414.374952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.374952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.910229 (E_RNA) where: Base-Base interactions energy: -1625.018 where: short stacking energy: -683.244 Base-Backbone interact. energy: -6.068 local terms energy: -784.824683 where: bonds (distance) C4'-P energy: -149.959 bonds (distance) P-C4' energy: -150.311 flat angles C4'-P-C4' energy: -154.120 flat angles P-C4'-P energy: -113.846 tors. eta vs tors. theta energy: -216.589 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2340.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.969393 (E_RNA) where: Base-Base interactions energy: -1569.046 where: short stacking energy: -677.881 Base-Backbone interact. energy: -1.371 local terms energy: -776.552581 where: bonds (distance) C4'-P energy: -135.579 bonds (distance) P-C4' energy: -137.644 flat angles C4'-P-C4' energy: -155.010 flat angles P-C4'-P energy: -121.889 tors. eta vs tors. theta energy: -226.431 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2259.162932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.162932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.495565 (E_RNA) where: Base-Base interactions energy: -1556.215 where: short stacking energy: -643.313 Base-Backbone interact. energy: -5.334 local terms energy: -699.946595 where: bonds (distance) C4'-P energy: -144.002 bonds (distance) P-C4' energy: -118.498 flat angles C4'-P-C4' energy: -147.853 flat angles P-C4'-P energy: -96.477 tors. eta vs tors. theta energy: -193.117 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2089.987904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.987904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.834622 (E_RNA) where: Base-Base interactions energy: -1419.846 where: short stacking energy: -588.186 Base-Backbone interact. energy: -3.369 local terms energy: -668.619246 where: bonds (distance) C4'-P energy: -119.604 bonds (distance) P-C4' energy: -143.823 flat angles C4'-P-C4' energy: -139.257 flat angles P-C4'-P energy: -100.046 tors. eta vs tors. theta energy: -165.889 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2044.209500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.209500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.513409 (E_RNA) where: Base-Base interactions energy: -1385.002 where: short stacking energy: -581.263 Base-Backbone interact. energy: -4.163 local terms energy: -659.349201 where: bonds (distance) C4'-P energy: -112.163 bonds (distance) P-C4' energy: -131.444 flat angles C4'-P-C4' energy: -157.864 flat angles P-C4'-P energy: -87.211 tors. eta vs tors. theta energy: -170.666 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1800.919384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.919384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.300897 (E_RNA) where: Base-Base interactions energy: -1191.151 where: short stacking energy: -482.758 Base-Backbone interact. energy: 3.539 local terms energy: -617.689377 where: bonds (distance) C4'-P energy: -122.078 bonds (distance) P-C4' energy: -122.874 flat angles C4'-P-C4' energy: -136.443 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -153.333 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1659.596620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.019827 (E_RNA) where: Base-Base interactions energy: -1097.698 where: short stacking energy: -476.502 Base-Backbone interact. energy: 1.225 local terms energy: -568.546601 where: bonds (distance) C4'-P energy: -104.081 bonds (distance) P-C4' energy: -119.922 flat angles C4'-P-C4' energy: -130.384 flat angles P-C4'-P energy: -91.695 tors. eta vs tors. theta energy: -122.465 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1592.600707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.600707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.875002 (E_RNA) where: Base-Base interactions energy: -1102.958 where: short stacking energy: -455.373 Base-Backbone interact. energy: -0.461 local terms energy: -494.455861 where: bonds (distance) C4'-P energy: -104.323 bonds (distance) P-C4' energy: -106.637 flat angles C4'-P-C4' energy: -109.090 flat angles P-C4'-P energy: -66.731 tors. eta vs tors. theta energy: -107.675 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1445.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.627701 (E_RNA) where: Base-Base interactions energy: -956.112 where: short stacking energy: -398.425 Base-Backbone interact. energy: 1.091 local terms energy: -499.606072 where: bonds (distance) C4'-P energy: -99.578 bonds (distance) P-C4' energy: -104.384 flat angles C4'-P-C4' energy: -122.072 flat angles P-C4'-P energy: -80.100 tors. eta vs tors. theta energy: -93.472 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1223.925768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.925768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.454333 (E_RNA) where: Base-Base interactions energy: -791.230 where: short stacking energy: -360.348 Base-Backbone interact. energy: 0.960 local terms energy: -451.184262 where: bonds (distance) C4'-P energy: -111.214 bonds (distance) P-C4' energy: -84.107 flat angles C4'-P-C4' energy: -117.343 flat angles P-C4'-P energy: -56.287 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: 17.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2427.899467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.899467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.257669 (E_RNA) where: Base-Base interactions energy: -1634.975 where: short stacking energy: -689.895 Base-Backbone interact. energy: -5.212 local terms energy: -789.071072 where: bonds (distance) C4'-P energy: -140.341 bonds (distance) P-C4' energy: -147.997 flat angles C4'-P-C4' energy: -161.788 flat angles P-C4'-P energy: -119.092 tors. eta vs tors. theta energy: -219.854 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2341.228481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.228481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.395594 (E_RNA) where: Base-Base interactions energy: -1592.156 where: short stacking energy: -688.452 Base-Backbone interact. energy: -2.618 local terms energy: -752.622238 where: bonds (distance) C4'-P energy: -125.618 bonds (distance) P-C4' energy: -136.252 flat angles C4'-P-C4' energy: -163.005 flat angles P-C4'-P energy: -108.127 tors. eta vs tors. theta energy: -219.621 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2264.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.645839 (E_RNA) where: Base-Base interactions energy: -1552.145 where: short stacking energy: -648.767 Base-Backbone interact. energy: -1.420 local terms energy: -713.080615 where: bonds (distance) C4'-P energy: -123.521 bonds (distance) P-C4' energy: -124.401 flat angles C4'-P-C4' energy: -161.210 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -201.068 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2123.044550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.044550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.784314 (E_RNA) where: Base-Base interactions energy: -1414.268 where: short stacking energy: -599.098 Base-Backbone interact. energy: -1.842 local terms energy: -707.674580 where: bonds (distance) C4'-P energy: -136.054 bonds (distance) P-C4' energy: -140.635 flat angles C4'-P-C4' energy: -154.198 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -183.004 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2056.200762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.200762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.754773 (E_RNA) where: Base-Base interactions energy: -1382.413 where: short stacking energy: -571.689 Base-Backbone interact. energy: -8.049 local terms energy: -669.292525 where: bonds (distance) C4'-P energy: -124.232 bonds (distance) P-C4' energy: -125.327 flat angles C4'-P-C4' energy: -138.183 flat angles P-C4'-P energy: -94.301 tors. eta vs tors. theta energy: -187.248 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1858.834286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.834286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.125612 (E_RNA) where: Base-Base interactions energy: -1230.104 where: short stacking energy: -530.692 Base-Backbone interact. energy: -0.868 local terms energy: -630.152927 where: bonds (distance) C4'-P energy: -123.393 bonds (distance) P-C4' energy: -128.198 flat angles C4'-P-C4' energy: -133.464 flat angles P-C4'-P energy: -96.705 tors. eta vs tors. theta energy: -148.393 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1603.471597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.471597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.710554 (E_RNA) where: Base-Base interactions energy: -1020.430 where: short stacking energy: -455.266 Base-Backbone interact. energy: -2.187 local terms energy: -583.093779 where: bonds (distance) C4'-P energy: -116.464 bonds (distance) P-C4' energy: -136.708 flat angles C4'-P-C4' energy: -121.637 flat angles P-C4'-P energy: -78.610 tors. eta vs tors. theta energy: -129.674 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1594.645477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.645477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.690866 (E_RNA) where: Base-Base interactions energy: -1051.318 where: short stacking energy: -461.130 Base-Backbone interact. energy: -3.867 local terms energy: -546.505616 where: bonds (distance) C4'-P energy: -106.215 bonds (distance) P-C4' energy: -103.287 flat angles C4'-P-C4' energy: -131.940 flat angles P-C4'-P energy: -86.335 tors. eta vs tors. theta energy: -118.728 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1346.323550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.323550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.680002 (E_RNA) where: Base-Base interactions energy: -893.814 where: short stacking energy: -362.248 Base-Backbone interact. energy: -5.695 local terms energy: -461.171548 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -112.481 flat angles C4'-P-C4' energy: -95.020 flat angles P-C4'-P energy: -69.573 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: 14.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1204.904780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.904780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.515330 (E_RNA) where: Base-Base interactions energy: -756.629 where: short stacking energy: -332.517 Base-Backbone interact. energy: -2.613 local terms energy: -465.273543 where: bonds (distance) C4'-P energy: -90.382 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -104.128 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -90.366 Dist. restrs. and SS energy: 19.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2438.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.744660 (E_RNA) where: Base-Base interactions energy: -1655.856 where: short stacking energy: -708.502 Base-Backbone interact. energy: -3.328 local terms energy: -780.561361 where: bonds (distance) C4'-P energy: -142.779 bonds (distance) P-C4' energy: -142.014 flat angles C4'-P-C4' energy: -156.257 flat angles P-C4'-P energy: -117.675 tors. eta vs tors. theta energy: -221.836 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2323.960582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.960582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.132730 (E_RNA) where: Base-Base interactions energy: -1603.914 where: short stacking energy: -668.458 Base-Backbone interact. energy: -3.562 local terms energy: -720.657140 where: bonds (distance) C4'-P energy: -130.594 bonds (distance) P-C4' energy: -127.486 flat angles C4'-P-C4' energy: -144.131 flat angles P-C4'-P energy: -107.638 tors. eta vs tors. theta energy: -210.808 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2296.371260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.371260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.358304 (E_RNA) where: Base-Base interactions energy: -1596.776 where: short stacking energy: -647.467 Base-Backbone interact. energy: 1.769 local terms energy: -703.350714 where: bonds (distance) C4'-P energy: -118.938 bonds (distance) P-C4' energy: -130.217 flat angles C4'-P-C4' energy: -149.347 flat angles P-C4'-P energy: -102.115 tors. eta vs tors. theta energy: -202.734 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2117.933738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.933738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.492833 (E_RNA) where: Base-Base interactions energy: -1429.323 where: short stacking energy: -614.775 Base-Backbone interact. energy: 2.323 local terms energy: -699.492501 where: bonds (distance) C4'-P energy: -126.829 bonds (distance) P-C4' energy: -140.157 flat angles C4'-P-C4' energy: -161.648 flat angles P-C4'-P energy: -89.249 tors. eta vs tors. theta energy: -181.609 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2046.042472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.042472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.952482 (E_RNA) where: Base-Base interactions energy: -1374.280 where: short stacking energy: -576.011 Base-Backbone interact. energy: -2.197 local terms energy: -671.476119 where: bonds (distance) C4'-P energy: -122.026 bonds (distance) P-C4' energy: -122.259 flat angles C4'-P-C4' energy: -146.801 flat angles P-C4'-P energy: -101.597 tors. eta vs tors. theta energy: -178.794 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1919.777577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.777577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.441549 (E_RNA) where: Base-Base interactions energy: -1272.652 where: short stacking energy: -526.413 Base-Backbone interact. energy: -1.429 local terms energy: -648.360469 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -125.480 flat angles C4'-P-C4' energy: -144.182 flat angles P-C4'-P energy: -97.900 tors. eta vs tors. theta energy: -166.508 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1610.440128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.440128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.614088 (E_RNA) where: Base-Base interactions energy: -1041.386 where: short stacking energy: -477.589 Base-Backbone interact. energy: 1.021 local terms energy: -574.249164 where: bonds (distance) C4'-P energy: -119.283 bonds (distance) P-C4' energy: -119.702 flat angles C4'-P-C4' energy: -133.477 flat angles P-C4'-P energy: -81.772 tors. eta vs tors. theta energy: -120.014 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1544.742993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.742993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.705199 (E_RNA) where: Base-Base interactions energy: -1038.423 where: short stacking energy: -427.064 Base-Backbone interact. energy: -2.632 local terms energy: -511.650428 where: bonds (distance) C4'-P energy: -111.908 bonds (distance) P-C4' energy: -99.934 flat angles C4'-P-C4' energy: -122.718 flat angles P-C4'-P energy: -86.267 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1344.369503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.369503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.011953 (E_RNA) where: Base-Base interactions energy: -847.933 where: short stacking energy: -354.458 Base-Backbone interact. energy: 1.366 local terms energy: -511.445309 where: bonds (distance) C4'-P energy: -128.314 bonds (distance) P-C4' energy: -112.225 flat angles C4'-P-C4' energy: -119.690 flat angles P-C4'-P energy: -83.395 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1264.471302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.471302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.154052 (E_RNA) where: Base-Base interactions energy: -804.885 where: short stacking energy: -343.618 Base-Backbone interact. energy: 1.065 local terms energy: -477.334435 where: bonds (distance) C4'-P energy: -121.183 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -127.092 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 16.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2431.322077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.322077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.046018 (E_RNA) where: Base-Base interactions energy: -1675.681 where: short stacking energy: -716.697 Base-Backbone interact. energy: -1.655 local terms energy: -755.709912 where: bonds (distance) C4'-P energy: -138.275 bonds (distance) P-C4' energy: -140.387 flat angles C4'-P-C4' energy: -149.964 flat angles P-C4'-P energy: -102.631 tors. eta vs tors. theta energy: -224.453 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2372.678743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.678743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.197204 (E_RNA) where: Base-Base interactions energy: -1616.123 where: short stacking energy: -711.318 Base-Backbone interact. energy: 1.095 local terms energy: -763.169566 where: bonds (distance) C4'-P energy: -134.796 bonds (distance) P-C4' energy: -140.433 flat angles C4'-P-C4' energy: -169.363 flat angles P-C4'-P energy: -99.957 tors. eta vs tors. theta energy: -218.620 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2273.346794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.346794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.982340 (E_RNA) where: Base-Base interactions energy: -1579.114 where: short stacking energy: -650.538 Base-Backbone interact. energy: -4.714 local terms energy: -691.154279 where: bonds (distance) C4'-P energy: -131.051 bonds (distance) P-C4' energy: -120.146 flat angles C4'-P-C4' energy: -141.900 flat angles P-C4'-P energy: -102.730 tors. eta vs tors. theta energy: -195.328 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2102.920820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.920820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.432960 (E_RNA) where: Base-Base interactions energy: -1432.672 where: short stacking energy: -586.287 Base-Backbone interact. energy: -3.529 local terms energy: -670.232075 where: bonds (distance) C4'-P energy: -123.738 bonds (distance) P-C4' energy: -135.933 flat angles C4'-P-C4' energy: -149.728 flat angles P-C4'-P energy: -86.316 tors. eta vs tors. theta energy: -174.517 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2005.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.006718 (E_RNA) where: Base-Base interactions energy: -1350.171 where: short stacking energy: -527.010 Base-Backbone interact. energy: -5.584 local terms energy: -652.251868 where: bonds (distance) C4'-P energy: -119.834 bonds (distance) P-C4' energy: -132.781 flat angles C4'-P-C4' energy: -136.485 flat angles P-C4'-P energy: -95.804 tors. eta vs tors. theta energy: -167.348 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1856.775301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.775301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.582026 (E_RNA) where: Base-Base interactions energy: -1237.355 where: short stacking energy: -527.401 Base-Backbone interact. energy: -1.125 local terms energy: -625.102286 where: bonds (distance) C4'-P energy: -125.370 bonds (distance) P-C4' energy: -113.755 flat angles C4'-P-C4' energy: -138.681 flat angles P-C4'-P energy: -94.083 tors. eta vs tors. theta energy: -153.213 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1616.478784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.478784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.461233 (E_RNA) where: Base-Base interactions energy: -1036.684 where: short stacking energy: -453.168 Base-Backbone interact. energy: -3.250 local terms energy: -579.527975 where: bonds (distance) C4'-P energy: -125.010 bonds (distance) P-C4' energy: -143.207 flat angles C4'-P-C4' energy: -122.485 flat angles P-C4'-P energy: -62.740 tors. eta vs tors. theta energy: -126.086 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1536.604654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.604654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.344225 (E_RNA) where: Base-Base interactions energy: -1014.204 where: short stacking energy: -438.888 Base-Backbone interact. energy: -0.432 local terms energy: -528.707453 where: bonds (distance) C4'-P energy: -101.798 bonds (distance) P-C4' energy: -110.380 flat angles C4'-P-C4' energy: -126.486 flat angles P-C4'-P energy: -81.320 tors. eta vs tors. theta energy: -108.724 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1357.109852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.109852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.636193 (E_RNA) where: Base-Base interactions energy: -896.422 where: short stacking energy: -384.375 Base-Backbone interact. energy: -2.638 local terms energy: -464.575914 where: bonds (distance) C4'-P energy: -118.769 bonds (distance) P-C4' energy: -98.932 flat angles C4'-P-C4' energy: -101.513 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -92.751 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1233.743993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.743993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.646985 (E_RNA) where: Base-Base interactions energy: -785.802 where: short stacking energy: -343.104 Base-Backbone interact. energy: 4.017 local terms energy: -466.861932 where: bonds (distance) C4'-P energy: -121.541 bonds (distance) P-C4' energy: -120.064 flat angles C4'-P-C4' energy: -108.084 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2447.498375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.498375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.006966 (E_RNA) where: Base-Base interactions energy: -1656.870 where: short stacking energy: -727.704 Base-Backbone interact. energy: -3.981 local terms energy: -788.155928 where: bonds (distance) C4'-P energy: -136.390 bonds (distance) P-C4' energy: -138.489 flat angles C4'-P-C4' energy: -161.836 flat angles P-C4'-P energy: -116.081 tors. eta vs tors. theta energy: -235.361 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2335.946641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.656122 (E_RNA) where: Base-Base interactions energy: -1578.617 where: short stacking energy: -691.180 Base-Backbone interact. energy: -4.722 local terms energy: -758.317133 where: bonds (distance) C4'-P energy: -132.964 bonds (distance) P-C4' energy: -127.159 flat angles C4'-P-C4' energy: -166.072 flat angles P-C4'-P energy: -108.140 tors. eta vs tors. theta energy: -223.982 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2257.427083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.427083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.568606 (E_RNA) where: Base-Base interactions energy: -1523.105 where: short stacking energy: -643.556 Base-Backbone interact. energy: 0.277 local terms energy: -736.740117 where: bonds (distance) C4'-P energy: -129.302 bonds (distance) P-C4' energy: -139.698 flat angles C4'-P-C4' energy: -158.282 flat angles P-C4'-P energy: -95.513 tors. eta vs tors. theta energy: -213.945 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2098.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.756897 (E_RNA) where: Base-Base interactions energy: -1402.386 where: short stacking energy: -595.676 Base-Backbone interact. energy: -2.654 local terms energy: -695.716766 where: bonds (distance) C4'-P energy: -129.743 bonds (distance) P-C4' energy: -139.342 flat angles C4'-P-C4' energy: -142.520 flat angles P-C4'-P energy: -103.014 tors. eta vs tors. theta energy: -181.098 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2035.677725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.677725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.536321 (E_RNA) where: Base-Base interactions energy: -1379.834 where: short stacking energy: -557.466 Base-Backbone interact. energy: -4.508 local terms energy: -656.194347 where: bonds (distance) C4'-P energy: -131.270 bonds (distance) P-C4' energy: -124.486 flat angles C4'-P-C4' energy: -141.796 flat angles P-C4'-P energy: -90.640 tors. eta vs tors. theta energy: -168.002 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1794.698547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.698547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.643161 (E_RNA) where: Base-Base interactions energy: -1199.488 where: short stacking energy: -504.596 Base-Backbone interact. energy: -4.513 local terms energy: -594.642376 where: bonds (distance) C4'-P energy: -109.661 bonds (distance) P-C4' energy: -123.201 flat angles C4'-P-C4' energy: -120.438 flat angles P-C4'-P energy: -96.168 tors. eta vs tors. theta energy: -145.174 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1657.042253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.042253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.105253 (E_RNA) where: Base-Base interactions energy: -1083.026 where: short stacking energy: -485.610 Base-Backbone interact. energy: 4.086 local terms energy: -580.165150 where: bonds (distance) C4'-P energy: -116.100 bonds (distance) P-C4' energy: -128.458 flat angles C4'-P-C4' energy: -123.098 flat angles P-C4'-P energy: -71.998 tors. eta vs tors. theta energy: -140.510 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1559.126024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.126024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.369101 (E_RNA) where: Base-Base interactions energy: -1017.391 where: short stacking energy: -433.860 Base-Backbone interact. energy: -0.256 local terms energy: -545.721824 where: bonds (distance) C4'-P energy: -117.334 bonds (distance) P-C4' energy: -122.644 flat angles C4'-P-C4' energy: -130.174 flat angles P-C4'-P energy: -81.032 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1355.427357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.427357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.309296 (E_RNA) where: Base-Base interactions energy: -888.617 where: short stacking energy: -376.186 Base-Backbone interact. energy: 0.775 local terms energy: -478.467714 where: bonds (distance) C4'-P energy: -107.558 bonds (distance) P-C4' energy: -108.221 flat angles C4'-P-C4' energy: -102.595 flat angles P-C4'-P energy: -62.854 tors. eta vs tors. theta energy: -97.239 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1215.631600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.631600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.742383 (E_RNA) where: Base-Base interactions energy: -780.878 where: short stacking energy: -313.186 Base-Backbone interact. energy: 2.514 local terms energy: -451.379179 where: bonds (distance) C4'-P energy: -106.125 bonds (distance) P-C4' energy: -114.721 flat angles C4'-P-C4' energy: -100.290 flat angles P-C4'-P energy: -58.910 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2398.825492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.825492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.391274 (E_RNA) where: Base-Base interactions energy: -1643.140 where: short stacking energy: -674.985 Base-Backbone interact. energy: -6.416 local terms energy: -750.835413 where: bonds (distance) C4'-P energy: -120.577 bonds (distance) P-C4' energy: -148.198 flat angles C4'-P-C4' energy: -152.661 flat angles P-C4'-P energy: -112.465 tors. eta vs tors. theta energy: -216.936 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2357.298802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.298802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.493435 (E_RNA) where: Base-Base interactions energy: -1590.513 where: short stacking energy: -702.928 Base-Backbone interact. energy: -3.401 local terms energy: -768.579037 where: bonds (distance) C4'-P energy: -126.196 bonds (distance) P-C4' energy: -150.975 flat angles C4'-P-C4' energy: -167.616 flat angles P-C4'-P energy: -109.994 tors. eta vs tors. theta energy: -213.798 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2259.410758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.410758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.960821 (E_RNA) where: Base-Base interactions energy: -1558.933 where: short stacking energy: -636.114 Base-Backbone interact. energy: -5.177 local terms energy: -696.850648 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -124.451 flat angles C4'-P-C4' energy: -148.394 flat angles P-C4'-P energy: -97.508 tors. eta vs tors. theta energy: -200.431 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2093.415854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.415854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.677635 (E_RNA) where: Base-Base interactions energy: -1423.996 where: short stacking energy: -591.375 Base-Backbone interact. energy: -6.821 local terms energy: -666.860844 where: bonds (distance) C4'-P energy: -125.769 bonds (distance) P-C4' energy: -117.082 flat angles C4'-P-C4' energy: -142.961 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -188.652 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2045.988472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.988472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.710272 (E_RNA) where: Base-Base interactions energy: -1406.351 where: short stacking energy: -571.044 Base-Backbone interact. energy: -4.662 local terms energy: -637.697809 where: bonds (distance) C4'-P energy: -132.945 bonds (distance) P-C4' energy: -115.972 flat angles C4'-P-C4' energy: -148.781 flat angles P-C4'-P energy: -75.761 tors. eta vs tors. theta energy: -164.239 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1862.950399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.950399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.344846 (E_RNA) where: Base-Base interactions energy: -1250.904 where: short stacking energy: -546.201 Base-Backbone interact. energy: 3.291 local terms energy: -619.732086 where: bonds (distance) C4'-P energy: -109.776 bonds (distance) P-C4' energy: -133.965 flat angles C4'-P-C4' energy: -124.051 flat angles P-C4'-P energy: -87.033 tors. eta vs tors. theta energy: -164.906 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1638.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.594948 (E_RNA) where: Base-Base interactions energy: -1064.200 where: short stacking energy: -416.119 Base-Backbone interact. energy: -1.257 local terms energy: -576.138520 where: bonds (distance) C4'-P energy: -127.761 bonds (distance) P-C4' energy: -123.539 flat angles C4'-P-C4' energy: -134.992 flat angles P-C4'-P energy: -74.213 tors. eta vs tors. theta energy: -115.633 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1475.375053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.375053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.048236 (E_RNA) where: Base-Base interactions energy: -998.680 where: short stacking energy: -441.035 Base-Backbone interact. energy: -0.742 local terms energy: -484.627176 where: bonds (distance) C4'-P energy: -106.894 bonds (distance) P-C4' energy: -106.390 flat angles C4'-P-C4' energy: -109.896 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1340.766806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.766806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.942893 (E_RNA) where: Base-Base interactions energy: -872.677 where: short stacking energy: -354.271 Base-Backbone interact. energy: 0.744 local terms energy: -488.009521 where: bonds (distance) C4'-P energy: -112.241 bonds (distance) P-C4' energy: -103.326 flat angles C4'-P-C4' energy: -118.418 flat angles P-C4'-P energy: -79.815 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: 19.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1282.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.565308 (E_RNA) where: Base-Base interactions energy: -817.201 where: short stacking energy: -372.687 Base-Backbone interact. energy: -2.700 local terms energy: -475.664293 where: bonds (distance) C4'-P energy: -112.909 bonds (distance) P-C4' energy: -101.024 flat angles C4'-P-C4' energy: -103.858 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2426.378104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.378104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.869690 (E_RNA) where: Base-Base interactions energy: -1657.218 where: short stacking energy: -688.209 Base-Backbone interact. energy: -2.306 local terms energy: -769.346273 where: bonds (distance) C4'-P energy: -127.736 bonds (distance) P-C4' energy: -150.637 flat angles C4'-P-C4' energy: -162.501 flat angles P-C4'-P energy: -104.900 tors. eta vs tors. theta energy: -223.571 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2362.639297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.639297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.813523 (E_RNA) where: Base-Base interactions energy: -1646.226 where: short stacking energy: -700.238 Base-Backbone interact. energy: 3.981 local terms energy: -725.568678 where: bonds (distance) C4'-P energy: -124.214 bonds (distance) P-C4' energy: -129.687 flat angles C4'-P-C4' energy: -145.839 flat angles P-C4'-P energy: -109.293 tors. eta vs tors. theta energy: -216.536 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2252.765087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.765087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.877049 (E_RNA) where: Base-Base interactions energy: -1542.352 where: short stacking energy: -665.360 Base-Backbone interact. energy: -1.827 local terms energy: -710.697847 where: bonds (distance) C4'-P energy: -125.830 bonds (distance) P-C4' energy: -137.987 flat angles C4'-P-C4' energy: -156.195 flat angles P-C4'-P energy: -93.941 tors. eta vs tors. theta energy: -196.746 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2140.072927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.072927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.356086 (E_RNA) where: Base-Base interactions energy: -1461.615 where: short stacking energy: -639.748 Base-Backbone interact. energy: -0.725 local terms energy: -679.016630 where: bonds (distance) C4'-P energy: -128.621 bonds (distance) P-C4' energy: -118.737 flat angles C4'-P-C4' energy: -144.609 flat angles P-C4'-P energy: -91.398 tors. eta vs tors. theta energy: -195.652 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1979.035195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.035195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.624791 (E_RNA) where: Base-Base interactions energy: -1313.635 where: short stacking energy: -559.626 Base-Backbone interact. energy: -5.283 local terms energy: -663.706532 where: bonds (distance) C4'-P energy: -118.548 bonds (distance) P-C4' energy: -138.824 flat angles C4'-P-C4' energy: -138.424 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -172.418 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1852.126204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.126204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.231929 (E_RNA) where: Base-Base interactions energy: -1221.460 where: short stacking energy: -531.919 Base-Backbone interact. energy: -0.668 local terms energy: -632.104001 where: bonds (distance) C4'-P energy: -124.813 bonds (distance) P-C4' energy: -131.238 flat angles C4'-P-C4' energy: -137.929 flat angles P-C4'-P energy: -84.944 tors. eta vs tors. theta energy: -153.181 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1637.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.732820 (E_RNA) where: Base-Base interactions energy: -1066.968 where: short stacking energy: -439.587 Base-Backbone interact. energy: 0.074 local terms energy: -573.839400 where: bonds (distance) C4'-P energy: -111.188 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -137.252 flat angles P-C4'-P energy: -84.496 tors. eta vs tors. theta energy: -123.489 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1527.165840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.165840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.383729 (E_RNA) where: Base-Base interactions energy: -975.841 where: short stacking energy: -430.474 Base-Backbone interact. energy: 0.211 local terms energy: -559.753940 where: bonds (distance) C4'-P energy: -107.427 bonds (distance) P-C4' energy: -134.260 flat angles C4'-P-C4' energy: -117.664 flat angles P-C4'-P energy: -86.548 tors. eta vs tors. theta energy: -113.855 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1385.682735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.682735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.837936 (E_RNA) where: Base-Base interactions energy: -904.370 where: short stacking energy: -402.514 Base-Backbone interact. energy: 7.513 local terms energy: -496.981263 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -114.070 flat angles C4'-P-C4' energy: -120.378 flat angles P-C4'-P energy: -69.846 tors. eta vs tors. theta energy: -90.001 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1326.391369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.391369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.527761 (E_RNA) where: Base-Base interactions energy: -858.392 where: short stacking energy: -366.831 Base-Backbone interact. energy: -0.386 local terms energy: -478.749187 where: bonds (distance) C4'-P energy: -119.068 bonds (distance) P-C4' energy: -107.189 flat angles C4'-P-C4' energy: -114.476 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2394.127142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.127142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.990125 (E_RNA) where: Base-Base interactions energy: -1617.637 where: short stacking energy: -685.000 Base-Backbone interact. energy: -3.940 local terms energy: -774.413557 where: bonds (distance) C4'-P energy: -148.451 bonds (distance) P-C4' energy: -131.660 flat angles C4'-P-C4' energy: -157.179 flat angles P-C4'-P energy: -118.977 tors. eta vs tors. theta energy: -218.146 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2352.975626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.975626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.287832 (E_RNA) where: Base-Base interactions energy: -1628.079 where: short stacking energy: -695.646 Base-Backbone interact. energy: -0.606 local terms energy: -730.602985 where: bonds (distance) C4'-P energy: -127.913 bonds (distance) P-C4' energy: -126.805 flat angles C4'-P-C4' energy: -155.319 flat angles P-C4'-P energy: -90.554 tors. eta vs tors. theta energy: -230.012 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2253.277879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.277879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.046286 (E_RNA) where: Base-Base interactions energy: -1538.271 where: short stacking energy: -666.590 Base-Backbone interact. energy: -4.921 local terms energy: -711.854534 where: bonds (distance) C4'-P energy: -133.078 bonds (distance) P-C4' energy: -127.766 flat angles C4'-P-C4' energy: -143.681 flat angles P-C4'-P energy: -103.003 tors. eta vs tors. theta energy: -204.327 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2153.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.973393 (E_RNA) where: Base-Base interactions energy: -1450.644 where: short stacking energy: -599.555 Base-Backbone interact. energy: -2.246 local terms energy: -703.083560 where: bonds (distance) C4'-P energy: -125.462 bonds (distance) P-C4' energy: -131.409 flat angles C4'-P-C4' energy: -152.345 flat angles P-C4'-P energy: -102.442 tors. eta vs tors. theta energy: -191.425 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2035.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.102282 (E_RNA) where: Base-Base interactions energy: -1381.059 where: short stacking energy: -579.692 Base-Backbone interact. energy: -6.343 local terms energy: -649.700361 where: bonds (distance) C4'-P energy: -107.312 bonds (distance) P-C4' energy: -132.337 flat angles C4'-P-C4' energy: -155.109 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -163.068 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1836.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.426594 (E_RNA) where: Base-Base interactions energy: -1225.020 where: short stacking energy: -529.126 Base-Backbone interact. energy: -2.197 local terms energy: -611.210143 where: bonds (distance) C4'-P energy: -132.064 bonds (distance) P-C4' energy: -122.508 flat angles C4'-P-C4' energy: -141.519 flat angles P-C4'-P energy: -84.238 tors. eta vs tors. theta energy: -130.881 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1590.557960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.557960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.647073 (E_RNA) where: Base-Base interactions energy: -1006.599 where: short stacking energy: -448.204 Base-Backbone interact. energy: -1.227 local terms energy: -584.820556 where: bonds (distance) C4'-P energy: -123.189 bonds (distance) P-C4' energy: -132.326 flat angles C4'-P-C4' energy: -123.202 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -118.424 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1446.490450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.490450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.692869 (E_RNA) where: Base-Base interactions energy: -922.209 where: short stacking energy: -364.945 Base-Backbone interact. energy: -3.337 local terms energy: -527.146877 where: bonds (distance) C4'-P energy: -121.421 bonds (distance) P-C4' energy: -115.068 flat angles C4'-P-C4' energy: -125.849 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -91.952 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1384.565721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.565721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.136645 (E_RNA) where: Base-Base interactions energy: -889.287 where: short stacking energy: -392.432 Base-Backbone interact. energy: -3.918 local terms energy: -502.931055 where: bonds (distance) C4'-P energy: -111.598 bonds (distance) P-C4' energy: -129.297 flat angles C4'-P-C4' energy: -100.069 flat angles P-C4'-P energy: -63.207 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1273.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.310786 (E_RNA) where: Base-Base interactions energy: -815.333 where: short stacking energy: -362.872 Base-Backbone interact. energy: 6.011 local terms energy: -482.988029 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -129.385 flat angles C4'-P-C4' energy: -128.054 flat angles P-C4'-P energy: -57.818 tors. eta vs tors. theta energy: -74.117 Dist. restrs. and SS energy: 19.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2388.341814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.341814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.750147 (E_RNA) where: Base-Base interactions energy: -1638.951 where: short stacking energy: -696.195 Base-Backbone interact. energy: -4.639 local terms energy: -746.160964 where: bonds (distance) C4'-P energy: -140.327 bonds (distance) P-C4' energy: -142.735 flat angles C4'-P-C4' energy: -152.450 flat angles P-C4'-P energy: -96.083 tors. eta vs tors. theta energy: -214.565 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2333.570629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.570629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.670048 (E_RNA) where: Base-Base interactions energy: -1588.414 where: short stacking energy: -672.652 Base-Backbone interact. energy: -6.140 local terms energy: -740.116093 where: bonds (distance) C4'-P energy: -135.380 bonds (distance) P-C4' energy: -142.419 flat angles C4'-P-C4' energy: -157.871 flat angles P-C4'-P energy: -104.810 tors. eta vs tors. theta energy: -199.637 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2258.843643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.843643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.459392 (E_RNA) where: Base-Base interactions energy: -1552.151 where: short stacking energy: -645.109 Base-Backbone interact. energy: -5.169 local terms energy: -707.138570 where: bonds (distance) C4'-P energy: -110.354 bonds (distance) P-C4' energy: -131.503 flat angles C4'-P-C4' energy: -141.545 flat angles P-C4'-P energy: -104.272 tors. eta vs tors. theta energy: -219.465 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2131.741641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.741641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.667092 (E_RNA) where: Base-Base interactions energy: -1436.991 where: short stacking energy: -607.791 Base-Backbone interact. energy: -6.962 local terms energy: -689.713683 where: bonds (distance) C4'-P energy: -123.570 bonds (distance) P-C4' energy: -126.422 flat angles C4'-P-C4' energy: -156.380 flat angles P-C4'-P energy: -101.335 tors. eta vs tors. theta energy: -182.007 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2037.951868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.951868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.917372 (E_RNA) where: Base-Base interactions energy: -1382.406 where: short stacking energy: -559.322 Base-Backbone interact. energy: -5.345 local terms energy: -653.165977 where: bonds (distance) C4'-P energy: -122.421 bonds (distance) P-C4' energy: -113.980 flat angles C4'-P-C4' energy: -150.241 flat angles P-C4'-P energy: -98.691 tors. eta vs tors. theta energy: -167.833 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1853.866099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.866099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.844063 (E_RNA) where: Base-Base interactions energy: -1249.408 where: short stacking energy: -529.516 Base-Backbone interact. energy: -4.010 local terms energy: -603.425795 where: bonds (distance) C4'-P energy: -109.902 bonds (distance) P-C4' energy: -107.449 flat angles C4'-P-C4' energy: -137.248 flat angles P-C4'-P energy: -91.510 tors. eta vs tors. theta energy: -157.316 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1583.897160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.897160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.677350 (E_RNA) where: Base-Base interactions energy: -1002.474 where: short stacking energy: -445.083 Base-Backbone interact. energy: -0.187 local terms energy: -585.016447 where: bonds (distance) C4'-P energy: -126.707 bonds (distance) P-C4' energy: -116.716 flat angles C4'-P-C4' energy: -137.350 flat angles P-C4'-P energy: -77.084 tors. eta vs tors. theta energy: -127.159 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1559.777450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.777450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.051597 (E_RNA) where: Base-Base interactions energy: -1030.569 where: short stacking energy: -431.323 Base-Backbone interact. energy: 0.541 local terms energy: -535.023607 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -106.780 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -82.529 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1403.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.159661 (E_RNA) where: Base-Base interactions energy: -916.402 where: short stacking energy: -379.183 Base-Backbone interact. energy: 3.029 local terms energy: -499.786483 where: bonds (distance) C4'-P energy: -105.746 bonds (distance) P-C4' energy: -107.644 flat angles C4'-P-C4' energy: -111.625 flat angles P-C4'-P energy: -84.026 tors. eta vs tors. theta energy: -90.745 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1240.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.463647 (E_RNA) where: Base-Base interactions energy: -795.319 where: short stacking energy: -354.421 Base-Backbone interact. energy: 1.010 local terms energy: -451.154125 where: bonds (distance) C4'-P energy: -113.474 bonds (distance) P-C4' energy: -98.372 flat angles C4'-P-C4' energy: -105.452 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2374.602196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.602196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.258364 (E_RNA) where: Base-Base interactions energy: -1609.895 where: short stacking energy: -654.045 Base-Backbone interact. energy: -6.326 local terms energy: -760.037367 where: bonds (distance) C4'-P energy: -140.481 bonds (distance) P-C4' energy: -142.408 flat angles C4'-P-C4' energy: -163.979 flat angles P-C4'-P energy: -107.136 tors. eta vs tors. theta energy: -206.033 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2334.805326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.805326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.470512 (E_RNA) where: Base-Base interactions energy: -1586.616 where: short stacking energy: -679.249 Base-Backbone interact. energy: -4.907 local terms energy: -744.947902 where: bonds (distance) C4'-P energy: -130.748 bonds (distance) P-C4' energy: -137.638 flat angles C4'-P-C4' energy: -156.697 flat angles P-C4'-P energy: -103.776 tors. eta vs tors. theta energy: -216.090 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2291.250160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.250160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.792666 (E_RNA) where: Base-Base interactions energy: -1541.484 where: short stacking energy: -661.086 Base-Backbone interact. energy: 2.738 local terms energy: -759.046425 where: bonds (distance) C4'-P energy: -136.218 bonds (distance) P-C4' energy: -141.873 flat angles C4'-P-C4' energy: -158.178 flat angles P-C4'-P energy: -112.185 tors. eta vs tors. theta energy: -210.593 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2135.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.410407 (E_RNA) where: Base-Base interactions energy: -1447.719 where: short stacking energy: -598.311 Base-Backbone interact. energy: -2.493 local terms energy: -687.198865 where: bonds (distance) C4'-P energy: -124.653 bonds (distance) P-C4' energy: -127.369 flat angles C4'-P-C4' energy: -148.625 flat angles P-C4'-P energy: -98.144 tors. eta vs tors. theta energy: -188.407 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2036.495415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.495415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.337395 (E_RNA) where: Base-Base interactions energy: -1389.836 where: short stacking energy: -581.199 Base-Backbone interact. energy: -0.596 local terms energy: -649.905045 where: bonds (distance) C4'-P energy: -126.665 bonds (distance) P-C4' energy: -116.228 flat angles C4'-P-C4' energy: -143.767 flat angles P-C4'-P energy: -89.138 tors. eta vs tors. theta energy: -174.107 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1829.645057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.645057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.271460 (E_RNA) where: Base-Base interactions energy: -1216.644 where: short stacking energy: -512.182 Base-Backbone interact. energy: 3.931 local terms energy: -619.558780 where: bonds (distance) C4'-P energy: -113.075 bonds (distance) P-C4' energy: -131.603 flat angles C4'-P-C4' energy: -131.593 flat angles P-C4'-P energy: -87.356 tors. eta vs tors. theta energy: -155.931 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1587.101848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.101848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.039944 (E_RNA) where: Base-Base interactions energy: -1024.640 where: short stacking energy: -450.878 Base-Backbone interact. energy: -0.751 local terms energy: -563.649219 where: bonds (distance) C4'-P energy: -108.700 bonds (distance) P-C4' energy: -121.261 flat angles C4'-P-C4' energy: -138.993 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -118.355 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1508.630611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.630611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.235344 (E_RNA) where: Base-Base interactions energy: -1008.698 where: short stacking energy: -442.017 Base-Backbone interact. energy: -1.445 local terms energy: -503.092506 where: bonds (distance) C4'-P energy: -101.015 bonds (distance) P-C4' energy: -112.597 flat angles C4'-P-C4' energy: -114.049 flat angles P-C4'-P energy: -78.531 tors. eta vs tors. theta energy: -96.901 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1330.439719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.439719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.366410 (E_RNA) where: Base-Base interactions energy: -891.292 where: short stacking energy: -349.599 Base-Backbone interact. energy: 2.945 local terms energy: -454.018933 where: bonds (distance) C4'-P energy: -92.924 bonds (distance) P-C4' energy: -93.754 flat angles C4'-P-C4' energy: -115.968 flat angles P-C4'-P energy: -71.982 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1190.081680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.081680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.680342 (E_RNA) where: Base-Base interactions energy: -745.452 where: short stacking energy: -332.313 Base-Backbone interact. energy: 0.783 local terms energy: -460.010771 where: bonds (distance) C4'-P energy: -116.480 bonds (distance) P-C4' energy: -126.108 flat angles C4'-P-C4' energy: -98.517 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 14.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2431.318649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.318649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.564068 (E_RNA) where: Base-Base interactions energy: -1661.005 where: short stacking energy: -717.419 Base-Backbone interact. energy: -7.203 local terms energy: -764.356016 where: bonds (distance) C4'-P energy: -143.927 bonds (distance) P-C4' energy: -138.540 flat angles C4'-P-C4' energy: -158.433 flat angles P-C4'-P energy: -109.206 tors. eta vs tors. theta energy: -214.251 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2306.960195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.960195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.228174 (E_RNA) where: Base-Base interactions energy: -1555.988 where: short stacking energy: -649.951 Base-Backbone interact. energy: -3.878 local terms energy: -748.361617 where: bonds (distance) C4'-P energy: -137.871 bonds (distance) P-C4' energy: -144.987 flat angles C4'-P-C4' energy: -153.746 flat angles P-C4'-P energy: -101.071 tors. eta vs tors. theta energy: -210.686 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2284.833031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.833031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.740197 (E_RNA) where: Base-Base interactions energy: -1551.235 where: short stacking energy: -656.061 Base-Backbone interact. energy: -2.117 local terms energy: -739.388004 where: bonds (distance) C4'-P energy: -141.499 bonds (distance) P-C4' energy: -136.648 flat angles C4'-P-C4' energy: -147.319 flat angles P-C4'-P energy: -109.391 tors. eta vs tors. theta energy: -204.530 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2149.461025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.461025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.511835 (E_RNA) where: Base-Base interactions energy: -1462.926 where: short stacking energy: -619.999 Base-Backbone interact. energy: -0.914 local terms energy: -688.671903 where: bonds (distance) C4'-P energy: -137.518 bonds (distance) P-C4' energy: -129.847 flat angles C4'-P-C4' energy: -147.273 flat angles P-C4'-P energy: -100.706 tors. eta vs tors. theta energy: -173.329 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2060.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.786793 (E_RNA) where: Base-Base interactions energy: -1441.257 where: short stacking energy: -591.247 Base-Backbone interact. energy: 0.099 local terms energy: -624.628603 where: bonds (distance) C4'-P energy: -130.866 bonds (distance) P-C4' energy: -109.561 flat angles C4'-P-C4' energy: -134.316 flat angles P-C4'-P energy: -75.594 tors. eta vs tors. theta energy: -174.292 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1840.923819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.923819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.665859 (E_RNA) where: Base-Base interactions energy: -1204.291 where: short stacking energy: -506.640 Base-Backbone interact. energy: -1.223 local terms energy: -637.152103 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -128.589 flat angles C4'-P-C4' energy: -138.887 flat angles P-C4'-P energy: -85.709 tors. eta vs tors. theta energy: -143.134 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1572.683528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.683528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.774120 (E_RNA) where: Base-Base interactions energy: -1029.493 where: short stacking energy: -455.862 Base-Backbone interact. energy: -2.099 local terms energy: -543.181515 where: bonds (distance) C4'-P energy: -110.048 bonds (distance) P-C4' energy: -119.603 flat angles C4'-P-C4' energy: -130.931 flat angles P-C4'-P energy: -76.046 tors. eta vs tors. theta energy: -106.554 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1517.837403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.837403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.536086 (E_RNA) where: Base-Base interactions energy: -1007.111 where: short stacking energy: -438.793 Base-Backbone interact. energy: -1.232 local terms energy: -516.193554 where: bonds (distance) C4'-P energy: -93.859 bonds (distance) P-C4' energy: -135.175 flat angles C4'-P-C4' energy: -117.389 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -106.286 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1374.572529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.572529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.898681 (E_RNA) where: Base-Base interactions energy: -910.435 where: short stacking energy: -387.182 Base-Backbone interact. energy: -0.112 local terms energy: -473.351796 where: bonds (distance) C4'-P energy: -118.590 bonds (distance) P-C4' energy: -99.463 flat angles C4'-P-C4' energy: -101.638 flat angles P-C4'-P energy: -59.487 tors. eta vs tors. theta energy: -94.173 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1270.843932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.843932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.203995 (E_RNA) where: Base-Base interactions energy: -803.312 where: short stacking energy: -345.187 Base-Backbone interact. energy: -0.154 local terms energy: -483.737708 where: bonds (distance) C4'-P energy: -119.471 bonds (distance) P-C4' energy: -104.915 flat angles C4'-P-C4' energy: -109.823 flat angles P-C4'-P energy: -68.657 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 16.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2431.246373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.246373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.430476 (E_RNA) where: Base-Base interactions energy: -1665.470 where: short stacking energy: -721.745 Base-Backbone interact. energy: -4.530 local terms energy: -764.430671 where: bonds (distance) C4'-P energy: -151.019 bonds (distance) P-C4' energy: -134.418 flat angles C4'-P-C4' energy: -156.791 flat angles P-C4'-P energy: -98.048 tors. eta vs tors. theta energy: -224.154 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2351.076835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.076835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.498402 (E_RNA) where: Base-Base interactions energy: -1583.267 where: short stacking energy: -692.445 Base-Backbone interact. energy: -6.482 local terms energy: -762.749537 where: bonds (distance) C4'-P energy: -135.351 bonds (distance) P-C4' energy: -140.266 flat angles C4'-P-C4' energy: -168.453 flat angles P-C4'-P energy: -98.076 tors. eta vs tors. theta energy: -220.604 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2255.647957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.647957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.976134 (E_RNA) where: Base-Base interactions energy: -1543.107 where: short stacking energy: -644.329 Base-Backbone interact. energy: -2.245 local terms energy: -717.623885 where: bonds (distance) C4'-P energy: -123.446 bonds (distance) P-C4' energy: -127.862 flat angles C4'-P-C4' energy: -154.662 flat angles P-C4'-P energy: -110.658 tors. eta vs tors. theta energy: -200.995 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2176.023312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.023312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.265952 (E_RNA) where: Base-Base interactions energy: -1468.314 where: short stacking energy: -598.322 Base-Backbone interact. energy: -2.054 local terms energy: -706.897913 where: bonds (distance) C4'-P energy: -136.520 bonds (distance) P-C4' energy: -133.016 flat angles C4'-P-C4' energy: -159.630 flat angles P-C4'-P energy: -88.873 tors. eta vs tors. theta energy: -188.859 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2026.856106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.856106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.657981 (E_RNA) where: Base-Base interactions energy: -1356.896 where: short stacking energy: -564.892 Base-Backbone interact. energy: -3.883 local terms energy: -670.879322 where: bonds (distance) C4'-P energy: -129.101 bonds (distance) P-C4' energy: -137.932 flat angles C4'-P-C4' energy: -150.266 flat angles P-C4'-P energy: -93.159 tors. eta vs tors. theta energy: -160.422 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1871.200479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.200479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.997153 (E_RNA) where: Base-Base interactions energy: -1272.756 where: short stacking energy: -522.890 Base-Backbone interact. energy: -2.309 local terms energy: -601.931528 where: bonds (distance) C4'-P energy: -131.437 bonds (distance) P-C4' energy: -131.390 flat angles C4'-P-C4' energy: -121.230 flat angles P-C4'-P energy: -76.169 tors. eta vs tors. theta energy: -141.705 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1669.616754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.616754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.463380 (E_RNA) where: Base-Base interactions energy: -1089.669 where: short stacking energy: -495.049 Base-Backbone interact. energy: -2.193 local terms energy: -579.601591 where: bonds (distance) C4'-P energy: -118.465 bonds (distance) P-C4' energy: -114.449 flat angles C4'-P-C4' energy: -135.544 flat angles P-C4'-P energy: -70.218 tors. eta vs tors. theta energy: -140.925 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1520.943002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.943002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.028846 (E_RNA) where: Base-Base interactions energy: -1065.342 where: short stacking energy: -416.073 Base-Backbone interact. energy: 1.256 local terms energy: -459.942309 where: bonds (distance) C4'-P energy: -88.036 bonds (distance) P-C4' energy: -106.130 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -78.790 tors. eta vs tors. theta energy: -86.638 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1412.816660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.816660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.987668 (E_RNA) where: Base-Base interactions energy: -922.955 where: short stacking energy: -394.317 Base-Backbone interact. energy: -2.903 local terms energy: -500.130205 where: bonds (distance) C4'-P energy: -106.676 bonds (distance) P-C4' energy: -122.320 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -98.650 Dist. restrs. and SS energy: 13.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1227.250285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.250285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.377852 (E_RNA) where: Base-Base interactions energy: -773.844 where: short stacking energy: -300.605 Base-Backbone interact. energy: 4.989 local terms energy: -479.522858 where: bonds (distance) C4'-P energy: -103.241 bonds (distance) P-C4' energy: -125.234 flat angles C4'-P-C4' energy: -116.472 flat angles P-C4'-P energy: -61.093 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 21.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2409.913142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.913142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.504958 (E_RNA) where: Base-Base interactions energy: -1628.896 where: short stacking energy: -703.307 Base-Backbone interact. energy: 1.323 local terms energy: -783.932551 where: bonds (distance) C4'-P energy: -143.658 bonds (distance) P-C4' energy: -143.944 flat angles C4'-P-C4' energy: -156.833 flat angles P-C4'-P energy: -112.391 tors. eta vs tors. theta energy: -227.106 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2327.364732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.364732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.787486 (E_RNA) where: Base-Base interactions energy: -1586.908 where: short stacking energy: -689.162 Base-Backbone interact. energy: -6.416 local terms energy: -743.464056 where: bonds (distance) C4'-P energy: -126.333 bonds (distance) P-C4' energy: -139.321 flat angles C4'-P-C4' energy: -149.766 flat angles P-C4'-P energy: -107.483 tors. eta vs tors. theta energy: -220.561 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2326.575496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.575496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.881273 (E_RNA) where: Base-Base interactions energy: -1610.653 where: short stacking energy: -662.413 Base-Backbone interact. energy: -4.271 local terms energy: -713.957446 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -135.429 flat angles C4'-P-C4' energy: -163.934 flat angles P-C4'-P energy: -80.401 tors. eta vs tors. theta energy: -203.998 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2186.834362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.213101 (E_RNA) where: Base-Base interactions energy: -1492.808 where: short stacking energy: -625.839 Base-Backbone interact. energy: -1.206 local terms energy: -694.198813 where: bonds (distance) C4'-P energy: -132.990 bonds (distance) P-C4' energy: -134.646 flat angles C4'-P-C4' energy: -152.930 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -197.934 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2039.766357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.766357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.156771 (E_RNA) where: Base-Base interactions energy: -1416.784 where: short stacking energy: -589.659 Base-Backbone interact. energy: -7.858 local terms energy: -619.514938 where: bonds (distance) C4'-P energy: -129.287 bonds (distance) P-C4' energy: -103.433 flat angles C4'-P-C4' energy: -139.749 flat angles P-C4'-P energy: -83.436 tors. eta vs tors. theta energy: -163.609 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1869.347571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.347571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.902742 (E_RNA) where: Base-Base interactions energy: -1244.336 where: short stacking energy: -554.965 Base-Backbone interact. energy: -1.519 local terms energy: -626.047726 where: bonds (distance) C4'-P energy: -130.206 bonds (distance) P-C4' energy: -114.591 flat angles C4'-P-C4' energy: -138.390 flat angles P-C4'-P energy: -83.511 tors. eta vs tors. theta energy: -159.349 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1665.097986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.097986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.110683 (E_RNA) where: Base-Base interactions energy: -1086.895 where: short stacking energy: -492.276 Base-Backbone interact. energy: -1.807 local terms energy: -579.408989 where: bonds (distance) C4'-P energy: -106.933 bonds (distance) P-C4' energy: -122.083 flat angles C4'-P-C4' energy: -152.415 flat angles P-C4'-P energy: -72.734 tors. eta vs tors. theta energy: -125.243 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1542.139184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.139184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.150245 (E_RNA) where: Base-Base interactions energy: -1000.290 where: short stacking energy: -380.575 Base-Backbone interact. energy: -3.599 local terms energy: -541.261161 where: bonds (distance) C4'-P energy: -136.566 bonds (distance) P-C4' energy: -108.061 flat angles C4'-P-C4' energy: -115.372 flat angles P-C4'-P energy: -77.898 tors. eta vs tors. theta energy: -103.364 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1370.195829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.195829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.218786 (E_RNA) where: Base-Base interactions energy: -871.646 where: short stacking energy: -377.491 Base-Backbone interact. energy: 1.690 local terms energy: -520.262540 where: bonds (distance) C4'-P energy: -116.010 bonds (distance) P-C4' energy: -121.438 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -96.804 Dist. restrs. and SS energy: 20.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1302.296079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.296079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.265973 (E_RNA) where: Base-Base interactions energy: -829.443 where: short stacking energy: -351.166 Base-Backbone interact. energy: 4.766 local terms energy: -486.589147 where: bonds (distance) C4'-P energy: -119.627 bonds (distance) P-C4' energy: -102.625 flat angles C4'-P-C4' energy: -104.317 flat angles P-C4'-P energy: -67.230 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2419.020895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.020895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.080582 (E_RNA) where: Base-Base interactions energy: -1646.434 where: short stacking energy: -688.027 Base-Backbone interact. energy: -3.204 local terms energy: -770.442512 where: bonds (distance) C4'-P energy: -138.974 bonds (distance) P-C4' energy: -138.348 flat angles C4'-P-C4' energy: -165.737 flat angles P-C4'-P energy: -101.788 tors. eta vs tors. theta energy: -225.596 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2347.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.291694 (E_RNA) where: Base-Base interactions energy: -1620.741 where: short stacking energy: -704.814 Base-Backbone interact. energy: 3.196 local terms energy: -739.745703 where: bonds (distance) C4'-P energy: -136.149 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -146.806 flat angles P-C4'-P energy: -102.088 tors. eta vs tors. theta energy: -220.022 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2261.845165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.845165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.069152 (E_RNA) where: Base-Base interactions energy: -1544.573 where: short stacking energy: -634.762 Base-Backbone interact. energy: -2.394 local terms energy: -717.101560 where: bonds (distance) C4'-P energy: -129.522 bonds (distance) P-C4' energy: -144.183 flat angles C4'-P-C4' energy: -156.502 flat angles P-C4'-P energy: -92.114 tors. eta vs tors. theta energy: -194.781 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2177.340333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.340333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.544643 (E_RNA) where: Base-Base interactions energy: -1484.750 where: short stacking energy: -625.855 Base-Backbone interact. energy: -1.787 local terms energy: -692.007209 where: bonds (distance) C4'-P energy: -108.426 bonds (distance) P-C4' energy: -150.352 flat angles C4'-P-C4' energy: -143.237 flat angles P-C4'-P energy: -106.620 tors. eta vs tors. theta energy: -183.373 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2023.079994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.079994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.564567 (E_RNA) where: Base-Base interactions energy: -1403.378 where: short stacking energy: -573.555 Base-Backbone interact. energy: -6.805 local terms energy: -619.381126 where: bonds (distance) C4'-P energy: -109.735 bonds (distance) P-C4' energy: -119.823 flat angles C4'-P-C4' energy: -132.353 flat angles P-C4'-P energy: -82.012 tors. eta vs tors. theta energy: -175.458 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1841.712535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.712535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.098604 (E_RNA) where: Base-Base interactions energy: -1231.901 where: short stacking energy: -527.289 Base-Backbone interact. energy: 2.057 local terms energy: -614.254969 where: bonds (distance) C4'-P energy: -120.407 bonds (distance) P-C4' energy: -121.709 flat angles C4'-P-C4' energy: -134.166 flat angles P-C4'-P energy: -80.608 tors. eta vs tors. theta energy: -157.364 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1627.980248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.980248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.252103 (E_RNA) where: Base-Base interactions energy: -1043.285 where: short stacking energy: -476.523 Base-Backbone interact. energy: -1.461 local terms energy: -587.505921 where: bonds (distance) C4'-P energy: -99.578 bonds (distance) P-C4' energy: -118.102 flat angles C4'-P-C4' energy: -137.119 flat angles P-C4'-P energy: -96.334 tors. eta vs tors. theta energy: -136.373 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1518.806151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.806151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.247067 (E_RNA) where: Base-Base interactions energy: -997.315 where: short stacking energy: -404.566 Base-Backbone interact. energy: -2.229 local terms energy: -521.702650 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -91.384 flat angles C4'-P-C4' energy: -125.953 flat angles P-C4'-P energy: -82.455 tors. eta vs tors. theta energy: -104.611 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1419.334394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.334394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.110950 (E_RNA) where: Base-Base interactions energy: -903.167 where: short stacking energy: -383.305 Base-Backbone interact. energy: 0.605 local terms energy: -524.549257 where: bonds (distance) C4'-P energy: -104.816 bonds (distance) P-C4' energy: -122.823 flat angles C4'-P-C4' energy: -130.063 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -91.719 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1235.153178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.153178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.570434 (E_RNA) where: Base-Base interactions energy: -827.608 where: short stacking energy: -319.706 Base-Backbone interact. energy: -0.851 local terms energy: -426.110825 where: bonds (distance) C4'-P energy: -95.948 bonds (distance) P-C4' energy: -125.229 flat angles C4'-P-C4' energy: -97.396 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 19.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2423.176345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.176345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.720838 (E_RNA) where: Base-Base interactions energy: -1632.977 where: short stacking energy: -695.951 Base-Backbone interact. energy: -3.281 local terms energy: -788.462470 where: bonds (distance) C4'-P energy: -145.809 bonds (distance) P-C4' energy: -148.264 flat angles C4'-P-C4' energy: -160.244 flat angles P-C4'-P energy: -104.689 tors. eta vs tors. theta energy: -229.457 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2343.970137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.970137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.770630 (E_RNA) where: Base-Base interactions energy: -1611.859 where: short stacking energy: -710.010 Base-Backbone interact. energy: -2.024 local terms energy: -736.888119 where: bonds (distance) C4'-P energy: -128.869 bonds (distance) P-C4' energy: -140.812 flat angles C4'-P-C4' energy: -144.200 flat angles P-C4'-P energy: -101.753 tors. eta vs tors. theta energy: -221.255 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2269.910788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.910788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.463231 (E_RNA) where: Base-Base interactions energy: -1525.246 where: short stacking energy: -640.048 Base-Backbone interact. energy: -5.069 local terms energy: -742.147941 where: bonds (distance) C4'-P energy: -131.427 bonds (distance) P-C4' energy: -150.591 flat angles C4'-P-C4' energy: -154.941 flat angles P-C4'-P energy: -97.650 tors. eta vs tors. theta energy: -207.539 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2168.706965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.706965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.972121 (E_RNA) where: Base-Base interactions energy: -1467.409 where: short stacking energy: -623.934 Base-Backbone interact. energy: -2.904 local terms energy: -700.659666 where: bonds (distance) C4'-P energy: -128.587 bonds (distance) P-C4' energy: -138.279 flat angles C4'-P-C4' energy: -149.449 flat angles P-C4'-P energy: -86.615 tors. eta vs tors. theta energy: -197.729 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2050.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.819503 (E_RNA) where: Base-Base interactions energy: -1408.648 where: short stacking energy: -557.163 Base-Backbone interact. energy: -3.902 local terms energy: -644.269820 where: bonds (distance) C4'-P energy: -121.225 bonds (distance) P-C4' energy: -114.781 flat angles C4'-P-C4' energy: -149.108 flat angles P-C4'-P energy: -81.219 tors. eta vs tors. theta energy: -177.937 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1818.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.655719 (E_RNA) where: Base-Base interactions energy: -1205.917 where: short stacking energy: -530.332 Base-Backbone interact. energy: -1.590 local terms energy: -613.148894 where: bonds (distance) C4'-P energy: -126.151 bonds (distance) P-C4' energy: -127.718 flat angles C4'-P-C4' energy: -128.876 flat angles P-C4'-P energy: -84.171 tors. eta vs tors. theta energy: -146.233 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1569.867096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.867096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.600537 (E_RNA) where: Base-Base interactions energy: -1024.476 where: short stacking energy: -436.112 Base-Backbone interact. energy: -0.253 local terms energy: -547.871347 where: bonds (distance) C4'-P energy: -115.088 bonds (distance) P-C4' energy: -129.387 flat angles C4'-P-C4' energy: -117.576 flat angles P-C4'-P energy: -88.746 tors. eta vs tors. theta energy: -97.073 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1571.144683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.144683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.590702 (E_RNA) where: Base-Base interactions energy: -1055.377 where: short stacking energy: -471.925 Base-Backbone interact. energy: 3.364 local terms energy: -527.578228 where: bonds (distance) C4'-P energy: -106.948 bonds (distance) P-C4' energy: -112.287 flat angles C4'-P-C4' energy: -137.228 flat angles P-C4'-P energy: -58.477 tors. eta vs tors. theta energy: -112.638 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1402.633978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.633978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.344132 (E_RNA) where: Base-Base interactions energy: -908.955 where: short stacking energy: -378.017 Base-Backbone interact. energy: 0.770 local terms energy: -506.158740 where: bonds (distance) C4'-P energy: -109.675 bonds (distance) P-C4' energy: -124.523 flat angles C4'-P-C4' energy: -115.491 flat angles P-C4'-P energy: -66.623 tors. eta vs tors. theta energy: -89.847 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1315.789635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.789635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.520170 (E_RNA) where: Base-Base interactions energy: -832.637 where: short stacking energy: -363.101 Base-Backbone interact. energy: 4.966 local terms energy: -499.848853 where: bonds (distance) C4'-P energy: -104.406 bonds (distance) P-C4' energy: -128.929 flat angles C4'-P-C4' energy: -90.067 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -107.259 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2441.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.280543 (E_RNA) where: Base-Base interactions energy: -1646.226 where: short stacking energy: -727.848 Base-Backbone interact. energy: -2.787 local terms energy: -793.267630 where: bonds (distance) C4'-P energy: -150.441 bonds (distance) P-C4' energy: -138.412 flat angles C4'-P-C4' energy: -162.812 flat angles P-C4'-P energy: -107.366 tors. eta vs tors. theta energy: -234.237 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2327.739853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.739853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.831123 (E_RNA) where: Base-Base interactions energy: -1594.635 where: short stacking energy: -688.460 Base-Backbone interact. energy: -0.040 local terms energy: -743.156601 where: bonds (distance) C4'-P energy: -123.651 bonds (distance) P-C4' energy: -149.987 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -109.899 tors. eta vs tors. theta energy: -211.404 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2281.093384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.093384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.970613 (E_RNA) where: Base-Base interactions energy: -1563.096 where: short stacking energy: -649.791 Base-Backbone interact. energy: -1.431 local terms energy: -718.443209 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -132.949 flat angles C4'-P-C4' energy: -141.776 flat angles P-C4'-P energy: -115.877 tors. eta vs tors. theta energy: -202.381 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2157.568182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.568182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.443780 (E_RNA) where: Base-Base interactions energy: -1433.847 where: short stacking energy: -617.901 Base-Backbone interact. energy: -0.893 local terms energy: -725.704427 where: bonds (distance) C4'-P energy: -143.683 bonds (distance) P-C4' energy: -131.442 flat angles C4'-P-C4' energy: -146.652 flat angles P-C4'-P energy: -115.623 tors. eta vs tors. theta energy: -188.305 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2036.494232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.494232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.175427 (E_RNA) where: Base-Base interactions energy: -1412.164 where: short stacking energy: -587.356 Base-Backbone interact. energy: 1.985 local terms energy: -633.996686 where: bonds (distance) C4'-P energy: -123.133 bonds (distance) P-C4' energy: -120.919 flat angles C4'-P-C4' energy: -140.882 flat angles P-C4'-P energy: -86.383 tors. eta vs tors. theta energy: -162.679 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1857.313722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.313722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.267964 (E_RNA) where: Base-Base interactions energy: -1250.950 where: short stacking energy: -530.138 Base-Backbone interact. energy: -0.408 local terms energy: -611.909958 where: bonds (distance) C4'-P energy: -112.135 bonds (distance) P-C4' energy: -111.711 flat angles C4'-P-C4' energy: -147.032 flat angles P-C4'-P energy: -76.670 tors. eta vs tors. theta energy: -164.361 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1590.867212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.867212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.048025 (E_RNA) where: Base-Base interactions energy: -1067.006 where: short stacking energy: -442.578 Base-Backbone interact. energy: -2.512 local terms energy: -525.529739 where: bonds (distance) C4'-P energy: -106.265 bonds (distance) P-C4' energy: -118.540 flat angles C4'-P-C4' energy: -127.260 flat angles P-C4'-P energy: -72.296 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1507.497818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.497818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.980320 (E_RNA) where: Base-Base interactions energy: -981.487 where: short stacking energy: -427.037 Base-Backbone interact. energy: -1.063 local terms energy: -529.430089 where: bonds (distance) C4'-P energy: -107.965 bonds (distance) P-C4' energy: -113.304 flat angles C4'-P-C4' energy: -132.295 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1492.717684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.717684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.242423 (E_RNA) where: Base-Base interactions energy: -962.179 where: short stacking energy: -409.377 Base-Backbone interact. energy: -3.891 local terms energy: -539.172412 where: bonds (distance) C4'-P energy: -123.484 bonds (distance) P-C4' energy: -131.198 flat angles C4'-P-C4' energy: -120.610 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: 12.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1231.490361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.802320 (E_RNA) where: Base-Base interactions energy: -808.551 where: short stacking energy: -348.719 Base-Backbone interact. energy: 5.959 local terms energy: -446.210206 where: bonds (distance) C4'-P energy: -101.091 bonds (distance) P-C4' energy: -103.357 flat angles C4'-P-C4' energy: -113.229 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 17.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2411.046714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.046714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.621025 (E_RNA) where: Base-Base interactions energy: -1636.296 where: short stacking energy: -703.941 Base-Backbone interact. energy: 0.237 local terms energy: -776.561956 where: bonds (distance) C4'-P energy: -141.383 bonds (distance) P-C4' energy: -142.289 flat angles C4'-P-C4' energy: -155.987 flat angles P-C4'-P energy: -104.959 tors. eta vs tors. theta energy: -231.944 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2336.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.590720 (E_RNA) where: Base-Base interactions energy: -1600.925 where: short stacking energy: -679.642 Base-Backbone interact. energy: -1.326 local terms energy: -740.339168 where: bonds (distance) C4'-P energy: -127.987 bonds (distance) P-C4' energy: -140.961 flat angles C4'-P-C4' energy: -161.463 flat angles P-C4'-P energy: -98.091 tors. eta vs tors. theta energy: -211.838 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2258.234063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.234063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.685206 (E_RNA) where: Base-Base interactions energy: -1550.000 where: short stacking energy: -642.943 Base-Backbone interact. energy: 0.060 local terms energy: -710.744575 where: bonds (distance) C4'-P energy: -128.309 bonds (distance) P-C4' energy: -139.345 flat angles C4'-P-C4' energy: -151.016 flat angles P-C4'-P energy: -92.862 tors. eta vs tors. theta energy: -199.213 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2150.058759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.847589 (E_RNA) where: Base-Base interactions energy: -1469.256 where: short stacking energy: -591.556 Base-Backbone interact. energy: -6.177 local terms energy: -676.414061 where: bonds (distance) C4'-P energy: -120.918 bonds (distance) P-C4' energy: -139.303 flat angles C4'-P-C4' energy: -146.132 flat angles P-C4'-P energy: -86.838 tors. eta vs tors. theta energy: -183.223 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2016.254946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.254946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.051106 (E_RNA) where: Base-Base interactions energy: -1403.096 where: short stacking energy: -569.135 Base-Backbone interact. energy: -1.536 local terms energy: -617.419696 where: bonds (distance) C4'-P energy: -122.956 bonds (distance) P-C4' energy: -104.185 flat angles C4'-P-C4' energy: -131.762 flat angles P-C4'-P energy: -91.166 tors. eta vs tors. theta energy: -167.351 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1825.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.182814 (E_RNA) where: Base-Base interactions energy: -1204.320 where: short stacking energy: -519.233 Base-Backbone interact. energy: -1.615 local terms energy: -622.248126 where: bonds (distance) C4'-P energy: -126.837 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -138.566 flat angles P-C4'-P energy: -85.127 tors. eta vs tors. theta energy: -140.880 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1560.266012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.266012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.236169 (E_RNA) where: Base-Base interactions energy: -1016.985 where: short stacking energy: -451.392 Base-Backbone interact. energy: 3.684 local terms energy: -551.934673 where: bonds (distance) C4'-P energy: -117.318 bonds (distance) P-C4' energy: -129.239 flat angles C4'-P-C4' energy: -128.846 flat angles P-C4'-P energy: -64.775 tors. eta vs tors. theta energy: -111.756 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1538.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.413112 (E_RNA) where: Base-Base interactions energy: -1018.572 where: short stacking energy: -437.990 Base-Backbone interact. energy: -1.570 local terms energy: -520.271854 where: bonds (distance) C4'-P energy: -123.043 bonds (distance) P-C4' energy: -115.135 flat angles C4'-P-C4' energy: -122.721 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -96.370 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1449.173000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.173000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.923640 (E_RNA) where: Base-Base interactions energy: -941.435 where: short stacking energy: -393.992 Base-Backbone interact. energy: -1.254 local terms energy: -514.235248 where: bonds (distance) C4'-P energy: -113.448 bonds (distance) P-C4' energy: -121.775 flat angles C4'-P-C4' energy: -119.317 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -106.008 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1247.723360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.723360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.247120 (E_RNA) where: Base-Base interactions energy: -794.244 where: short stacking energy: -336.311 Base-Backbone interact. energy: 2.163 local terms energy: -462.166371 where: bonds (distance) C4'-P energy: -92.041 bonds (distance) P-C4' energy: -103.437 flat angles C4'-P-C4' energy: -136.801 flat angles P-C4'-P energy: -66.100 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2439.303864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.303864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.115448 (E_RNA) where: Base-Base interactions energy: -1663.516 where: short stacking energy: -705.799 Base-Backbone interact. energy: -4.356 local terms energy: -773.243467 where: bonds (distance) C4'-P energy: -134.439 bonds (distance) P-C4' energy: -144.328 flat angles C4'-P-C4' energy: -156.113 flat angles P-C4'-P energy: -120.391 tors. eta vs tors. theta energy: -217.971 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2346.215313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.215313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.390392 (E_RNA) where: Base-Base interactions energy: -1637.462 where: short stacking energy: -706.288 Base-Backbone interact. energy: -1.119 local terms energy: -716.809520 where: bonds (distance) C4'-P energy: -138.820 bonds (distance) P-C4' energy: -128.299 flat angles C4'-P-C4' energy: -140.190 flat angles P-C4'-P energy: -98.659 tors. eta vs tors. theta energy: -210.842 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2271.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.374383 (E_RNA) where: Base-Base interactions energy: -1560.995 where: short stacking energy: -622.814 Base-Backbone interact. energy: -1.461 local terms energy: -711.917848 where: bonds (distance) C4'-P energy: -114.830 bonds (distance) P-C4' energy: -134.142 flat angles C4'-P-C4' energy: -159.628 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -210.921 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2129.165654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.165654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.811436 (E_RNA) where: Base-Base interactions energy: -1439.492 where: short stacking energy: -609.619 Base-Backbone interact. energy: -3.546 local terms energy: -687.772551 where: bonds (distance) C4'-P energy: -133.295 bonds (distance) P-C4' energy: -137.663 flat angles C4'-P-C4' energy: -147.119 flat angles P-C4'-P energy: -85.707 tors. eta vs tors. theta energy: -183.988 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2042.665527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.665527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.106661 (E_RNA) where: Base-Base interactions energy: -1392.233 where: short stacking energy: -580.540 Base-Backbone interact. energy: -0.531 local terms energy: -657.342304 where: bonds (distance) C4'-P energy: -131.853 bonds (distance) P-C4' energy: -120.659 flat angles C4'-P-C4' energy: -146.529 flat angles P-C4'-P energy: -85.110 tors. eta vs tors. theta energy: -173.191 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1858.169456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.169456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.146968 (E_RNA) where: Base-Base interactions energy: -1253.280 where: short stacking energy: -531.905 Base-Backbone interact. energy: -1.519 local terms energy: -607.348235 where: bonds (distance) C4'-P energy: -122.920 bonds (distance) P-C4' energy: -130.498 flat angles C4'-P-C4' energy: -127.209 flat angles P-C4'-P energy: -73.375 tors. eta vs tors. theta energy: -153.346 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1601.845933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.845933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.700962 (E_RNA) where: Base-Base interactions energy: -1037.641 where: short stacking energy: -430.349 Base-Backbone interact. energy: 0.262 local terms energy: -570.322647 where: bonds (distance) C4'-P energy: -120.877 bonds (distance) P-C4' energy: -124.971 flat angles C4'-P-C4' energy: -123.816 flat angles P-C4'-P energy: -78.005 tors. eta vs tors. theta energy: -122.654 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1534.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.231143 (E_RNA) where: Base-Base interactions energy: -1002.572 where: short stacking energy: -448.515 Base-Backbone interact. energy: -2.184 local terms energy: -533.474268 where: bonds (distance) C4'-P energy: -99.131 bonds (distance) P-C4' energy: -98.726 flat angles C4'-P-C4' energy: -138.421 flat angles P-C4'-P energy: -75.817 tors. eta vs tors. theta energy: -121.379 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1484.986481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.986481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.471140 (E_RNA) where: Base-Base interactions energy: -948.977 where: short stacking energy: -404.609 Base-Backbone interact. energy: 3.590 local terms energy: -541.084487 where: bonds (distance) C4'-P energy: -123.051 bonds (distance) P-C4' energy: -114.723 flat angles C4'-P-C4' energy: -131.146 flat angles P-C4'-P energy: -77.839 tors. eta vs tors. theta energy: -94.326 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1184.050235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.050235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.275329 (E_RNA) where: Base-Base interactions energy: -772.717 where: short stacking energy: -312.705 Base-Backbone interact. energy: 0.125 local terms energy: -423.683222 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -94.596 flat angles C4'-P-C4' energy: -94.894 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -68.446 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2404.604397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.604397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.483296 (E_RNA) where: Base-Base interactions energy: -1654.868 where: short stacking energy: -683.618 Base-Backbone interact. energy: -3.286 local terms energy: -748.328977 where: bonds (distance) C4'-P energy: -133.067 bonds (distance) P-C4' energy: -131.215 flat angles C4'-P-C4' energy: -170.116 flat angles P-C4'-P energy: -96.358 tors. eta vs tors. theta energy: -217.573 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2338.168580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.168580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.463419 (E_RNA) where: Base-Base interactions energy: -1585.146 where: short stacking energy: -686.831 Base-Backbone interact. energy: -2.774 local terms energy: -759.542960 where: bonds (distance) C4'-P energy: -143.294 bonds (distance) P-C4' energy: -141.974 flat angles C4'-P-C4' energy: -155.458 flat angles P-C4'-P energy: -106.791 tors. eta vs tors. theta energy: -212.026 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2231.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.290382 (E_RNA) where: Base-Base interactions energy: -1530.015 where: short stacking energy: -636.921 Base-Backbone interact. energy: 0.738 local terms energy: -705.013203 where: bonds (distance) C4'-P energy: -112.462 bonds (distance) P-C4' energy: -135.837 flat angles C4'-P-C4' energy: -157.344 flat angles P-C4'-P energy: -105.109 tors. eta vs tors. theta energy: -194.262 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2172.848678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.848678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.534214 (E_RNA) where: Base-Base interactions energy: -1485.612 where: short stacking energy: -655.528 Base-Backbone interact. energy: -3.631 local terms energy: -685.291354 where: bonds (distance) C4'-P energy: -131.222 bonds (distance) P-C4' energy: -124.895 flat angles C4'-P-C4' energy: -140.437 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -191.456 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2054.509469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.509469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.094664 (E_RNA) where: Base-Base interactions energy: -1391.996 where: short stacking energy: -589.696 Base-Backbone interact. energy: -1.855 local terms energy: -667.243692 where: bonds (distance) C4'-P energy: -128.873 bonds (distance) P-C4' energy: -131.874 flat angles C4'-P-C4' energy: -142.349 flat angles P-C4'-P energy: -92.792 tors. eta vs tors. theta energy: -171.355 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1871.525144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.525144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.813332 (E_RNA) where: Base-Base interactions energy: -1253.662 where: short stacking energy: -538.520 Base-Backbone interact. energy: -3.642 local terms energy: -616.509170 where: bonds (distance) C4'-P energy: -108.698 bonds (distance) P-C4' energy: -126.119 flat angles C4'-P-C4' energy: -130.631 flat angles P-C4'-P energy: -86.232 tors. eta vs tors. theta energy: -164.830 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1549.795439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.795439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.039511 (E_RNA) where: Base-Base interactions energy: -979.611 where: short stacking energy: -436.494 Base-Backbone interact. energy: -0.018 local terms energy: -576.410487 where: bonds (distance) C4'-P energy: -121.191 bonds (distance) P-C4' energy: -102.543 flat angles C4'-P-C4' energy: -133.192 flat angles P-C4'-P energy: -93.524 tors. eta vs tors. theta energy: -125.960 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1499.323120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.323120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.653312 (E_RNA) where: Base-Base interactions energy: -977.150 where: short stacking energy: -414.995 Base-Backbone interact. energy: -5.744 local terms energy: -521.759393 where: bonds (distance) C4'-P energy: -115.458 bonds (distance) P-C4' energy: -108.631 flat angles C4'-P-C4' energy: -128.076 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -92.704 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1459.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.611567 (E_RNA) where: Base-Base interactions energy: -920.019 where: short stacking energy: -402.645 Base-Backbone interact. energy: 0.097 local terms energy: -545.688743 where: bonds (distance) C4'-P energy: -118.041 bonds (distance) P-C4' energy: -125.018 flat angles C4'-P-C4' energy: -121.672 flat angles P-C4'-P energy: -76.128 tors. eta vs tors. theta energy: -104.829 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1171.488234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.488234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.500470 (E_RNA) where: Base-Base interactions energy: -748.194 where: short stacking energy: -321.784 Base-Backbone interact. energy: 1.486 local terms energy: -446.792915 where: bonds (distance) C4'-P energy: -124.141 bonds (distance) P-C4' energy: -119.320 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -59.444 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 22.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2420.818730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.818730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.325195 (E_RNA) where: Base-Base interactions energy: -1654.015 where: short stacking energy: -693.226 Base-Backbone interact. energy: -7.733 local terms energy: -761.576450 where: bonds (distance) C4'-P energy: -121.445 bonds (distance) P-C4' energy: -135.426 flat angles C4'-P-C4' energy: -172.250 flat angles P-C4'-P energy: -112.228 tors. eta vs tors. theta energy: -220.227 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2366.365919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.365919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.763791 (E_RNA) where: Base-Base interactions energy: -1627.366 where: short stacking energy: -674.112 Base-Backbone interact. energy: 0.591 local terms energy: -746.988558 where: bonds (distance) C4'-P energy: -143.787 bonds (distance) P-C4' energy: -141.996 flat angles C4'-P-C4' energy: -157.641 flat angles P-C4'-P energy: -91.671 tors. eta vs tors. theta energy: -211.894 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2258.371795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.371795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.896215 (E_RNA) where: Base-Base interactions energy: -1515.585 where: short stacking energy: -639.699 Base-Backbone interact. energy: -5.144 local terms energy: -741.166695 where: bonds (distance) C4'-P energy: -136.051 bonds (distance) P-C4' energy: -146.443 flat angles C4'-P-C4' energy: -150.700 flat angles P-C4'-P energy: -106.840 tors. eta vs tors. theta energy: -201.133 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2114.833168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.833168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.527012 (E_RNA) where: Base-Base interactions energy: -1439.824 where: short stacking energy: -585.432 Base-Backbone interact. energy: -3.614 local terms energy: -673.088949 where: bonds (distance) C4'-P energy: -122.411 bonds (distance) P-C4' energy: -120.624 flat angles C4'-P-C4' energy: -150.458 flat angles P-C4'-P energy: -95.190 tors. eta vs tors. theta energy: -184.406 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2078.795944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.795944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.470445 (E_RNA) where: Base-Base interactions energy: -1433.361 where: short stacking energy: -565.364 Base-Backbone interact. energy: -6.826 local terms energy: -644.283063 where: bonds (distance) C4'-P energy: -119.682 bonds (distance) P-C4' energy: -125.971 flat angles C4'-P-C4' energy: -133.994 flat angles P-C4'-P energy: -93.930 tors. eta vs tors. theta energy: -170.706 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1864.527534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.527534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.414282 (E_RNA) where: Base-Base interactions energy: -1234.923 where: short stacking energy: -558.335 Base-Backbone interact. energy: -3.938 local terms energy: -629.553496 where: bonds (distance) C4'-P energy: -113.887 bonds (distance) P-C4' energy: -128.932 flat angles C4'-P-C4' energy: -127.932 flat angles P-C4'-P energy: -91.459 tors. eta vs tors. theta energy: -167.342 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1582.236788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.236788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.518354 (E_RNA) where: Base-Base interactions energy: -1019.493 where: short stacking energy: -454.020 Base-Backbone interact. energy: -1.962 local terms energy: -566.062988 where: bonds (distance) C4'-P energy: -111.048 bonds (distance) P-C4' energy: -134.298 flat angles C4'-P-C4' energy: -133.485 flat angles P-C4'-P energy: -76.993 tors. eta vs tors. theta energy: -110.239 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1447.931988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.359655 (E_RNA) where: Base-Base interactions energy: -923.252 where: short stacking energy: -407.877 Base-Backbone interact. energy: 3.473 local terms energy: -535.579786 where: bonds (distance) C4'-P energy: -123.211 bonds (distance) P-C4' energy: -112.679 flat angles C4'-P-C4' energy: -110.965 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -121.265 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1435.920992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.920992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.833709 (E_RNA) where: Base-Base interactions energy: -912.454 where: short stacking energy: -404.988 Base-Backbone interact. energy: -3.229 local terms energy: -525.151268 where: bonds (distance) C4'-P energy: -118.855 bonds (distance) P-C4' energy: -112.820 flat angles C4'-P-C4' energy: -120.081 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -107.622 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1188.252609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.252609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.195717 (E_RNA) where: Base-Base interactions energy: -772.318 where: short stacking energy: -333.024 Base-Backbone interact. energy: -1.379 local terms energy: -430.499383 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -97.941 flat angles C4'-P-C4' energy: -105.712 flat angles P-C4'-P energy: -71.674 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 15.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2398.555941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.572995 (E_RNA) where: Base-Base interactions energy: -1626.900 where: short stacking energy: -702.958 Base-Backbone interact. energy: -4.418 local terms energy: -769.254485 where: bonds (distance) C4'-P energy: -134.685 bonds (distance) P-C4' energy: -141.979 flat angles C4'-P-C4' energy: -166.471 flat angles P-C4'-P energy: -109.361 tors. eta vs tors. theta energy: -216.759 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2331.395577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.395577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.514532 (E_RNA) where: Base-Base interactions energy: -1610.489 where: short stacking energy: -696.251 Base-Backbone interact. energy: -1.513 local terms energy: -728.512289 where: bonds (distance) C4'-P energy: -130.934 bonds (distance) P-C4' energy: -131.277 flat angles C4'-P-C4' energy: -156.532 flat angles P-C4'-P energy: -105.530 tors. eta vs tors. theta energy: -204.240 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2222.825329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.825329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.974997 (E_RNA) where: Base-Base interactions energy: -1505.240 where: short stacking energy: -661.089 Base-Backbone interact. energy: -1.991 local terms energy: -719.744106 where: bonds (distance) C4'-P energy: -129.474 bonds (distance) P-C4' energy: -142.854 flat angles C4'-P-C4' energy: -142.989 flat angles P-C4'-P energy: -101.512 tors. eta vs tors. theta energy: -202.915 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2113.043495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.043495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.079279 (E_RNA) where: Base-Base interactions energy: -1435.548 where: short stacking energy: -598.881 Base-Backbone interact. energy: -3.476 local terms energy: -676.054596 where: bonds (distance) C4'-P energy: -112.691 bonds (distance) P-C4' energy: -140.325 flat angles C4'-P-C4' energy: -152.833 flat angles P-C4'-P energy: -90.106 tors. eta vs tors. theta energy: -180.100 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2079.533707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.533707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.822798 (E_RNA) where: Base-Base interactions energy: -1449.217 where: short stacking energy: -600.305 Base-Backbone interact. energy: -5.700 local terms energy: -629.905921 where: bonds (distance) C4'-P energy: -117.839 bonds (distance) P-C4' energy: -118.825 flat angles C4'-P-C4' energy: -134.583 flat angles P-C4'-P energy: -79.083 tors. eta vs tors. theta energy: -179.575 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1895.057998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.057998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.405404 (E_RNA) where: Base-Base interactions energy: -1249.117 where: short stacking energy: -527.189 Base-Backbone interact. energy: -3.466 local terms energy: -644.822364 where: bonds (distance) C4'-P energy: -114.654 bonds (distance) P-C4' energy: -131.114 flat angles C4'-P-C4' energy: -143.911 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -163.720 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1596.798231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.798231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.955108 (E_RNA) where: Base-Base interactions energy: -1008.446 where: short stacking energy: -458.753 Base-Backbone interact. energy: -1.418 local terms energy: -592.091625 where: bonds (distance) C4'-P energy: -131.142 bonds (distance) P-C4' energy: -124.611 flat angles C4'-P-C4' energy: -109.590 flat angles P-C4'-P energy: -107.205 tors. eta vs tors. theta energy: -119.544 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1531.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.059464 (E_RNA) where: Base-Base interactions energy: -996.393 where: short stacking energy: -446.012 Base-Backbone interact. energy: 1.049 local terms energy: -537.715668 where: bonds (distance) C4'-P energy: -115.858 bonds (distance) P-C4' energy: -114.964 flat angles C4'-P-C4' energy: -114.943 flat angles P-C4'-P energy: -87.852 tors. eta vs tors. theta energy: -104.099 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1318.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.085206 (E_RNA) where: Base-Base interactions energy: -877.687 where: short stacking energy: -354.416 Base-Backbone interact. energy: -3.181 local terms energy: -449.217484 where: bonds (distance) C4'-P energy: -90.750 bonds (distance) P-C4' energy: -113.142 flat angles C4'-P-C4' energy: -99.296 flat angles P-C4'-P energy: -70.785 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1217.136690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.136690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.044656 (E_RNA) where: Base-Base interactions energy: -782.999 where: short stacking energy: -320.330 Base-Backbone interact. energy: -4.743 local terms energy: -445.303090 where: bonds (distance) C4'-P energy: -109.842 bonds (distance) P-C4' energy: -95.873 flat angles C4'-P-C4' energy: -101.591 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 15.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2383.514564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.514564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.777768 (E_RNA) where: Base-Base interactions energy: -1635.837 where: short stacking energy: -696.581 Base-Backbone interact. energy: -3.743 local terms energy: -745.197635 where: bonds (distance) C4'-P energy: -133.311 bonds (distance) P-C4' energy: -145.569 flat angles C4'-P-C4' energy: -156.865 flat angles P-C4'-P energy: -90.656 tors. eta vs tors. theta energy: -218.796 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2340.399766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.399766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.073730 (E_RNA) where: Base-Base interactions energy: -1589.179 where: short stacking energy: -690.154 Base-Backbone interact. energy: -1.257 local terms energy: -756.637486 where: bonds (distance) C4'-P energy: -144.077 bonds (distance) P-C4' energy: -137.246 flat angles C4'-P-C4' energy: -156.823 flat angles P-C4'-P energy: -102.214 tors. eta vs tors. theta energy: -216.278 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2226.276014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.276014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.126257 (E_RNA) where: Base-Base interactions energy: -1537.468 where: short stacking energy: -637.396 Base-Backbone interact. energy: -5.648 local terms energy: -684.010365 where: bonds (distance) C4'-P energy: -122.768 bonds (distance) P-C4' energy: -132.592 flat angles C4'-P-C4' energy: -154.997 flat angles P-C4'-P energy: -83.095 tors. eta vs tors. theta energy: -190.559 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2160.376031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.376031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.291104 (E_RNA) where: Base-Base interactions energy: -1475.254 where: short stacking energy: -610.207 Base-Backbone interact. energy: -3.062 local terms energy: -683.975037 where: bonds (distance) C4'-P energy: -128.562 bonds (distance) P-C4' energy: -123.836 flat angles C4'-P-C4' energy: -150.549 flat angles P-C4'-P energy: -107.206 tors. eta vs tors. theta energy: -173.822 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2027.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.938583 (E_RNA) where: Base-Base interactions energy: -1383.696 where: short stacking energy: -557.243 Base-Backbone interact. energy: -4.482 local terms energy: -644.759832 where: bonds (distance) C4'-P energy: -133.885 bonds (distance) P-C4' energy: -126.888 flat angles C4'-P-C4' energy: -133.799 flat angles P-C4'-P energy: -83.674 tors. eta vs tors. theta energy: -166.513 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1835.460153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.460153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.715819 (E_RNA) where: Base-Base interactions energy: -1237.475 where: short stacking energy: -519.722 Base-Backbone interact. energy: -2.543 local terms energy: -598.697324 where: bonds (distance) C4'-P energy: -118.237 bonds (distance) P-C4' energy: -112.306 flat angles C4'-P-C4' energy: -122.396 flat angles P-C4'-P energy: -99.204 tors. eta vs tors. theta energy: -146.554 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1518.964462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.964462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.004949 (E_RNA) where: Base-Base interactions energy: -983.516 where: short stacking energy: -405.317 Base-Backbone interact. energy: 5.338 local terms energy: -544.827002 where: bonds (distance) C4'-P energy: -114.195 bonds (distance) P-C4' energy: -125.893 flat angles C4'-P-C4' energy: -122.312 flat angles P-C4'-P energy: -80.734 tors. eta vs tors. theta energy: -101.692 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1509.083289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.083289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.066875 (E_RNA) where: Base-Base interactions energy: -1002.549 where: short stacking energy: -432.365 Base-Backbone interact. energy: 5.020 local terms energy: -513.537587 where: bonds (distance) C4'-P energy: -103.496 bonds (distance) P-C4' energy: -100.956 flat angles C4'-P-C4' energy: -118.370 flat angles P-C4'-P energy: -70.628 tors. eta vs tors. theta energy: -120.087 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1328.763744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.763744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.970789 (E_RNA) where: Base-Base interactions energy: -870.765 where: short stacking energy: -377.540 Base-Backbone interact. energy: -2.569 local terms energy: -473.637213 where: bonds (distance) C4'-P energy: -122.317 bonds (distance) P-C4' energy: -102.956 flat angles C4'-P-C4' energy: -107.685 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: 18.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1257.650775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.650775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.258139 (E_RNA) where: Base-Base interactions energy: -824.114 where: short stacking energy: -379.882 Base-Backbone interact. energy: 3.659 local terms energy: -454.802899 where: bonds (distance) C4'-P energy: -103.086 bonds (distance) P-C4' energy: -99.949 flat angles C4'-P-C4' energy: -111.146 flat angles P-C4'-P energy: -66.091 tors. eta vs tors. theta energy: -74.531 Dist. restrs. and SS energy: 17.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2390.671017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.671017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.096197 (E_RNA) where: Base-Base interactions energy: -1637.260 where: short stacking energy: -685.871 Base-Backbone interact. energy: -3.324 local terms energy: -751.512425 where: bonds (distance) C4'-P energy: -127.002 bonds (distance) P-C4' energy: -139.611 flat angles C4'-P-C4' energy: -162.661 flat angles P-C4'-P energy: -100.894 tors. eta vs tors. theta energy: -221.344 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2352.089522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.089522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.875480 (E_RNA) where: Base-Base interactions energy: -1599.002 where: short stacking energy: -674.755 Base-Backbone interact. energy: -2.751 local terms energy: -760.122469 where: bonds (distance) C4'-P energy: -144.511 bonds (distance) P-C4' energy: -130.661 flat angles C4'-P-C4' energy: -158.402 flat angles P-C4'-P energy: -104.359 tors. eta vs tors. theta energy: -222.189 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2234.991925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.991925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.406051 (E_RNA) where: Base-Base interactions energy: -1498.642 where: short stacking energy: -638.858 Base-Backbone interact. energy: -3.502 local terms energy: -735.262804 where: bonds (distance) C4'-P energy: -132.819 bonds (distance) P-C4' energy: -139.817 flat angles C4'-P-C4' energy: -156.505 flat angles P-C4'-P energy: -110.636 tors. eta vs tors. theta energy: -195.486 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2155.891178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.891178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.832758 (E_RNA) where: Base-Base interactions energy: -1463.247 where: short stacking energy: -576.669 Base-Backbone interact. energy: -2.749 local terms energy: -692.836712 where: bonds (distance) C4'-P energy: -108.606 bonds (distance) P-C4' energy: -134.658 flat angles C4'-P-C4' energy: -167.319 flat angles P-C4'-P energy: -99.552 tors. eta vs tors. theta energy: -182.702 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2017.159507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.159507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.477301 (E_RNA) where: Base-Base interactions energy: -1381.273 where: short stacking energy: -544.780 Base-Backbone interact. energy: -2.301 local terms energy: -639.902567 where: bonds (distance) C4'-P energy: -131.460 bonds (distance) P-C4' energy: -124.546 flat angles C4'-P-C4' energy: -134.390 flat angles P-C4'-P energy: -81.025 tors. eta vs tors. theta energy: -168.480 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1893.519535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.519535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.740987 (E_RNA) where: Base-Base interactions energy: -1284.430 where: short stacking energy: -543.505 Base-Backbone interact. energy: -2.947 local terms energy: -607.364573 where: bonds (distance) C4'-P energy: -114.635 bonds (distance) P-C4' energy: -113.907 flat angles C4'-P-C4' energy: -134.489 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -151.801 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1602.893314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.893314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.352942 (E_RNA) where: Base-Base interactions energy: -1031.037 where: short stacking energy: -451.552 Base-Backbone interact. energy: 2.264 local terms energy: -580.579944 where: bonds (distance) C4'-P energy: -119.540 bonds (distance) P-C4' energy: -128.470 flat angles C4'-P-C4' energy: -126.590 flat angles P-C4'-P energy: -91.638 tors. eta vs tors. theta energy: -114.343 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1493.862285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.862285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.807939 (E_RNA) where: Base-Base interactions energy: -962.758 where: short stacking energy: -408.073 Base-Backbone interact. energy: -0.191 local terms energy: -533.858673 where: bonds (distance) C4'-P energy: -103.946 bonds (distance) P-C4' energy: -133.860 flat angles C4'-P-C4' energy: -127.134 flat angles P-C4'-P energy: -67.873 tors. eta vs tors. theta energy: -101.045 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1289.108122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.108122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.784764 (E_RNA) where: Base-Base interactions energy: -815.593 where: short stacking energy: -332.178 Base-Backbone interact. energy: -0.902 local terms energy: -494.289216 where: bonds (distance) C4'-P energy: -110.090 bonds (distance) P-C4' energy: -110.240 flat angles C4'-P-C4' energy: -117.631 flat angles P-C4'-P energy: -80.486 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 21.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1289.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.776294 (E_RNA) where: Base-Base interactions energy: -814.537 where: short stacking energy: -333.106 Base-Backbone interact. energy: -0.542 local terms energy: -490.697555 where: bonds (distance) C4'-P energy: -120.484 bonds (distance) P-C4' energy: -123.251 flat angles C4'-P-C4' energy: -106.497 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: 16.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2427.580900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.580900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.187685 (E_RNA) where: Base-Base interactions energy: -1661.877 where: short stacking energy: -686.197 Base-Backbone interact. energy: -6.058 local terms energy: -761.252323 where: bonds (distance) C4'-P energy: -136.462 bonds (distance) P-C4' energy: -134.136 flat angles C4'-P-C4' energy: -160.941 flat angles P-C4'-P energy: -119.990 tors. eta vs tors. theta energy: -209.723 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2337.782238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.782238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.417491 (E_RNA) where: Base-Base interactions energy: -1612.263 where: short stacking energy: -683.809 Base-Backbone interact. energy: -4.524 local terms energy: -730.631106 where: bonds (distance) C4'-P energy: -132.913 bonds (distance) P-C4' energy: -114.299 flat angles C4'-P-C4' energy: -163.621 flat angles P-C4'-P energy: -114.818 tors. eta vs tors. theta energy: -204.979 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2252.448451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.448451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.204566 (E_RNA) where: Base-Base interactions energy: -1538.555 where: short stacking energy: -637.494 Base-Backbone interact. energy: -1.978 local terms energy: -713.670982 where: bonds (distance) C4'-P energy: -127.705 bonds (distance) P-C4' energy: -123.466 flat angles C4'-P-C4' energy: -162.422 flat angles P-C4'-P energy: -105.161 tors. eta vs tors. theta energy: -194.917 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2105.408349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.408349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.968366 (E_RNA) where: Base-Base interactions energy: -1434.362 where: short stacking energy: -568.804 Base-Backbone interact. energy: -4.755 local terms energy: -668.851594 where: bonds (distance) C4'-P energy: -136.479 bonds (distance) P-C4' energy: -127.112 flat angles C4'-P-C4' energy: -137.358 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -182.565 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2060.241325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.717294 (E_RNA) where: Base-Base interactions energy: -1410.184 where: short stacking energy: -551.026 Base-Backbone interact. energy: 8.083 local terms energy: -662.616185 where: bonds (distance) C4'-P energy: -127.930 bonds (distance) P-C4' energy: -131.544 flat angles C4'-P-C4' energy: -132.258 flat angles P-C4'-P energy: -97.578 tors. eta vs tors. theta energy: -173.306 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1825.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.363159 (E_RNA) where: Base-Base interactions energy: -1239.201 where: short stacking energy: -543.970 Base-Backbone interact. energy: -3.960 local terms energy: -586.202663 where: bonds (distance) C4'-P energy: -102.300 bonds (distance) P-C4' energy: -111.904 flat angles C4'-P-C4' energy: -141.919 flat angles P-C4'-P energy: -75.334 tors. eta vs tors. theta energy: -154.745 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1623.852915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.852915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.716785 (E_RNA) where: Base-Base interactions energy: -1003.362 where: short stacking energy: -475.020 Base-Backbone interact. energy: -1.257 local terms energy: -622.097545 where: bonds (distance) C4'-P energy: -131.193 bonds (distance) P-C4' energy: -127.313 flat angles C4'-P-C4' energy: -156.181 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -138.751 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1517.942745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.942745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.222678 (E_RNA) where: Base-Base interactions energy: -981.709 where: short stacking energy: -423.620 Base-Backbone interact. energy: 2.548 local terms energy: -541.061381 where: bonds (distance) C4'-P energy: -121.005 bonds (distance) P-C4' energy: -118.753 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -116.232 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1373.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.862851 (E_RNA) where: Base-Base interactions energy: -913.277 where: short stacking energy: -395.067 Base-Backbone interact. energy: 0.387 local terms energy: -479.972410 where: bonds (distance) C4'-P energy: -101.063 bonds (distance) P-C4' energy: -113.828 flat angles C4'-P-C4' energy: -100.853 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -99.210 Dist. restrs. and SS energy: 19.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1196.152710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.152710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.925022 (E_RNA) where: Base-Base interactions energy: -785.252 where: short stacking energy: -313.626 Base-Backbone interact. energy: -1.780 local terms energy: -431.893691 where: bonds (distance) C4'-P energy: -109.670 bonds (distance) P-C4' energy: -116.660 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 22.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2410.698844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.698844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.657208 (E_RNA) where: Base-Base interactions energy: -1660.376 where: short stacking energy: -670.280 Base-Backbone interact. energy: -4.674 local terms energy: -747.607258 where: bonds (distance) C4'-P energy: -138.640 bonds (distance) P-C4' energy: -133.615 flat angles C4'-P-C4' energy: -158.625 flat angles P-C4'-P energy: -108.331 tors. eta vs tors. theta energy: -208.396 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2352.548283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.548283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.941930 (E_RNA) where: Base-Base interactions energy: -1615.729 where: short stacking energy: -683.044 Base-Backbone interact. energy: -2.708 local terms energy: -743.504233 where: bonds (distance) C4'-P energy: -120.318 bonds (distance) P-C4' energy: -151.701 flat angles C4'-P-C4' energy: -150.876 flat angles P-C4'-P energy: -106.408 tors. eta vs tors. theta energy: -214.201 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2259.130946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.130946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.594733 (E_RNA) where: Base-Base interactions energy: -1549.144 where: short stacking energy: -641.811 Base-Backbone interact. energy: -3.690 local terms energy: -707.761292 where: bonds (distance) C4'-P energy: -147.218 bonds (distance) P-C4' energy: -126.934 flat angles C4'-P-C4' energy: -151.524 flat angles P-C4'-P energy: -91.357 tors. eta vs tors. theta energy: -190.728 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2115.409003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.409003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.961846 (E_RNA) where: Base-Base interactions energy: -1468.897 where: short stacking energy: -617.090 Base-Backbone interact. energy: -1.583 local terms energy: -647.480958 where: bonds (distance) C4'-P energy: -109.062 bonds (distance) P-C4' energy: -124.857 flat angles C4'-P-C4' energy: -131.753 flat angles P-C4'-P energy: -102.351 tors. eta vs tors. theta energy: -179.459 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2014.962160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.962160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.706386 (E_RNA) where: Base-Base interactions energy: -1387.828 where: short stacking energy: -558.791 Base-Backbone interact. energy: 2.042 local terms energy: -635.920071 where: bonds (distance) C4'-P energy: -113.554 bonds (distance) P-C4' energy: -124.496 flat angles C4'-P-C4' energy: -140.385 flat angles P-C4'-P energy: -87.436 tors. eta vs tors. theta energy: -170.049 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1867.542718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.542718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.860457 (E_RNA) where: Base-Base interactions energy: -1243.749 where: short stacking energy: -515.513 Base-Backbone interact. energy: -2.240 local terms energy: -627.870801 where: bonds (distance) C4'-P energy: -116.423 bonds (distance) P-C4' energy: -134.086 flat angles C4'-P-C4' energy: -138.395 flat angles P-C4'-P energy: -79.883 tors. eta vs tors. theta energy: -159.084 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1600.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.161544 (E_RNA) where: Base-Base interactions energy: -1020.362 where: short stacking energy: -407.961 Base-Backbone interact. energy: -1.725 local terms energy: -580.074783 where: bonds (distance) C4'-P energy: -114.016 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -137.097 flat angles P-C4'-P energy: -91.464 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1509.596296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.596296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.156701 (E_RNA) where: Base-Base interactions energy: -981.734 where: short stacking energy: -411.592 Base-Backbone interact. energy: -1.092 local terms energy: -532.330941 where: bonds (distance) C4'-P energy: -110.447 bonds (distance) P-C4' energy: -114.390 flat angles C4'-P-C4' energy: -131.949 flat angles P-C4'-P energy: -72.836 tors. eta vs tors. theta energy: -102.709 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1322.269300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.269300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.934459 (E_RNA) where: Base-Base interactions energy: -853.032 where: short stacking energy: -349.999 Base-Backbone interact. energy: -0.912 local terms energy: -480.990482 where: bonds (distance) C4'-P energy: -130.691 bonds (distance) P-C4' energy: -100.761 flat angles C4'-P-C4' energy: -107.496 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: 12.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1266.634615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.634615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.961409 (E_RNA) where: Base-Base interactions energy: -802.266 where: short stacking energy: -356.111 Base-Backbone interact. energy: -4.456 local terms energy: -471.239807 where: bonds (distance) C4'-P energy: -103.517 bonds (distance) P-C4' energy: -117.123 flat angles C4'-P-C4' energy: -104.684 flat angles P-C4'-P energy: -75.841 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2422.425521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.425521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.233327 (E_RNA) where: Base-Base interactions energy: -1647.708 where: short stacking energy: -674.485 Base-Backbone interact. energy: -2.071 local terms energy: -773.454768 where: bonds (distance) C4'-P energy: -144.115 bonds (distance) P-C4' energy: -139.496 flat angles C4'-P-C4' energy: -156.651 flat angles P-C4'-P energy: -120.585 tors. eta vs tors. theta energy: -212.608 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2341.496286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.496286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.128901 (E_RNA) where: Base-Base interactions energy: -1604.247 where: short stacking energy: -674.439 Base-Backbone interact. energy: -0.809 local terms energy: -746.073013 where: bonds (distance) C4'-P energy: -125.216 bonds (distance) P-C4' energy: -151.763 flat angles C4'-P-C4' energy: -145.986 flat angles P-C4'-P energy: -112.614 tors. eta vs tors. theta energy: -210.494 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2278.225980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.225980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.036797 (E_RNA) where: Base-Base interactions energy: -1572.301 where: short stacking energy: -675.884 Base-Backbone interact. energy: -2.378 local terms energy: -706.358230 where: bonds (distance) C4'-P energy: -124.571 bonds (distance) P-C4' energy: -119.894 flat angles C4'-P-C4' energy: -156.059 flat angles P-C4'-P energy: -106.082 tors. eta vs tors. theta energy: -199.752 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2123.739478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.739478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.626681 (E_RNA) where: Base-Base interactions energy: -1444.498 where: short stacking energy: -618.602 Base-Backbone interact. energy: -2.724 local terms energy: -680.405167 where: bonds (distance) C4'-P energy: -125.214 bonds (distance) P-C4' energy: -122.275 flat angles C4'-P-C4' energy: -145.519 flat angles P-C4'-P energy: -91.914 tors. eta vs tors. theta energy: -195.484 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2048.783334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.783334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.596969 (E_RNA) where: Base-Base interactions energy: -1400.189 where: short stacking energy: -555.771 Base-Backbone interact. energy: -3.550 local terms energy: -650.858172 where: bonds (distance) C4'-P energy: -102.118 bonds (distance) P-C4' energy: -130.809 flat angles C4'-P-C4' energy: -135.984 flat angles P-C4'-P energy: -108.919 tors. eta vs tors. theta energy: -173.029 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1814.522475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.522475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.511767 (E_RNA) where: Base-Base interactions energy: -1221.386 where: short stacking energy: -538.454 Base-Backbone interact. energy: -4.964 local terms energy: -591.161672 where: bonds (distance) C4'-P energy: -107.100 bonds (distance) P-C4' energy: -125.163 flat angles C4'-P-C4' energy: -131.246 flat angles P-C4'-P energy: -84.702 tors. eta vs tors. theta energy: -142.951 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1622.539057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.539057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.089069 (E_RNA) where: Base-Base interactions energy: -1056.289 where: short stacking energy: -455.839 Base-Backbone interact. energy: -3.977 local terms energy: -564.822890 where: bonds (distance) C4'-P energy: -125.057 bonds (distance) P-C4' energy: -117.897 flat angles C4'-P-C4' energy: -131.749 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -121.526 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1528.846244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.846244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.912789 (E_RNA) where: Base-Base interactions energy: -994.142 where: short stacking energy: -439.357 Base-Backbone interact. energy: -2.985 local terms energy: -536.785676 where: bonds (distance) C4'-P energy: -126.739 bonds (distance) P-C4' energy: -113.159 flat angles C4'-P-C4' energy: -117.916 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -116.732 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1327.936908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.936908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.692297 (E_RNA) where: Base-Base interactions energy: -880.671 where: short stacking energy: -365.214 Base-Backbone interact. energy: -1.038 local terms energy: -457.982554 where: bonds (distance) C4'-P energy: -116.571 bonds (distance) P-C4' energy: -107.947 flat angles C4'-P-C4' energy: -105.794 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1293.964909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.964909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.255256 (E_RNA) where: Base-Base interactions energy: -797.563 where: short stacking energy: -349.484 Base-Backbone interact. energy: 0.830 local terms energy: -520.522236 where: bonds (distance) C4'-P energy: -131.872 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -120.115 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 23.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2445.686621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.686621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.442134 (E_RNA) where: Base-Base interactions energy: -1663.811 where: short stacking energy: -710.259 Base-Backbone interact. energy: -6.173 local terms energy: -777.458786 where: bonds (distance) C4'-P energy: -130.138 bonds (distance) P-C4' energy: -145.276 flat angles C4'-P-C4' energy: -167.032 flat angles P-C4'-P energy: -113.646 tors. eta vs tors. theta energy: -221.367 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2310.852776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.852776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.889177 (E_RNA) where: Base-Base interactions energy: -1570.846 where: short stacking energy: -679.796 Base-Backbone interact. energy: -5.647 local terms energy: -743.396090 where: bonds (distance) C4'-P energy: -124.934 bonds (distance) P-C4' energy: -146.171 flat angles C4'-P-C4' energy: -147.667 flat angles P-C4'-P energy: -110.299 tors. eta vs tors. theta energy: -214.325 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2208.862260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.862260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.157396 (E_RNA) where: Base-Base interactions energy: -1488.934 where: short stacking energy: -634.525 Base-Backbone interact. energy: -0.154 local terms energy: -722.069504 where: bonds (distance) C4'-P energy: -133.243 bonds (distance) P-C4' energy: -130.263 flat angles C4'-P-C4' energy: -157.281 flat angles P-C4'-P energy: -88.973 tors. eta vs tors. theta energy: -212.310 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2160.138606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.138606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.739261 (E_RNA) where: Base-Base interactions energy: -1464.195 where: short stacking energy: -611.410 Base-Backbone interact. energy: -2.396 local terms energy: -697.148650 where: bonds (distance) C4'-P energy: -137.916 bonds (distance) P-C4' energy: -127.329 flat angles C4'-P-C4' energy: -140.571 flat angles P-C4'-P energy: -101.208 tors. eta vs tors. theta energy: -190.123 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2050.538055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.538055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.318665 (E_RNA) where: Base-Base interactions energy: -1397.466 where: short stacking energy: -598.841 Base-Backbone interact. energy: -4.033 local terms energy: -662.819019 where: bonds (distance) C4'-P energy: -115.708 bonds (distance) P-C4' energy: -140.308 flat angles C4'-P-C4' energy: -145.018 flat angles P-C4'-P energy: -85.607 tors. eta vs tors. theta energy: -176.179 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1844.064041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.064041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.494737 (E_RNA) where: Base-Base interactions energy: -1227.874 where: short stacking energy: -507.079 Base-Backbone interact. energy: -1.327 local terms energy: -617.294329 where: bonds (distance) C4'-P energy: -131.381 bonds (distance) P-C4' energy: -121.646 flat angles C4'-P-C4' energy: -137.853 flat angles P-C4'-P energy: -80.765 tors. eta vs tors. theta energy: -145.648 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1595.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.089838 (E_RNA) where: Base-Base interactions energy: -1056.780 where: short stacking energy: -476.916 Base-Backbone interact. energy: 1.063 local terms energy: -542.372976 where: bonds (distance) C4'-P energy: -114.173 bonds (distance) P-C4' energy: -118.746 flat angles C4'-P-C4' energy: -121.253 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -122.932 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1480.099304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.099304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.920103 (E_RNA) where: Base-Base interactions energy: -947.097 where: short stacking energy: -400.121 Base-Backbone interact. energy: -0.020 local terms energy: -535.803304 where: bonds (distance) C4'-P energy: -131.273 bonds (distance) P-C4' energy: -105.000 flat angles C4'-P-C4' energy: -126.675 flat angles P-C4'-P energy: -68.812 tors. eta vs tors. theta energy: -104.044 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1292.382509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.382509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.759613 (E_RNA) where: Base-Base interactions energy: -790.152 where: short stacking energy: -316.310 Base-Backbone interact. energy: -3.120 local terms energy: -507.487744 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -128.521 flat angles C4'-P-C4' energy: -131.014 flat angles P-C4'-P energy: -61.651 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1273.970582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.970582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.723146 (E_RNA) where: Base-Base interactions energy: -813.222 where: short stacking energy: -359.042 Base-Backbone interact. energy: -1.769 local terms energy: -483.732543 where: bonds (distance) C4'-P energy: -110.984 bonds (distance) P-C4' energy: -103.230 flat angles C4'-P-C4' energy: -111.694 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: 24.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2401.714705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.714705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.251174 (E_RNA) where: Base-Base interactions energy: -1630.668 where: short stacking energy: -695.672 Base-Backbone interact. energy: -5.310 local terms energy: -768.272645 where: bonds (distance) C4'-P energy: -145.587 bonds (distance) P-C4' energy: -138.529 flat angles C4'-P-C4' energy: -158.064 flat angles P-C4'-P energy: -115.091 tors. eta vs tors. theta energy: -211.003 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2319.506398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.506398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.400692 (E_RNA) where: Base-Base interactions energy: -1590.142 where: short stacking energy: -681.097 Base-Backbone interact. energy: -3.383 local terms energy: -733.875439 where: bonds (distance) C4'-P energy: -143.745 bonds (distance) P-C4' energy: -124.917 flat angles C4'-P-C4' energy: -154.083 flat angles P-C4'-P energy: -103.883 tors. eta vs tors. theta energy: -207.248 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2231.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.859207 (E_RNA) where: Base-Base interactions energy: -1509.208 where: short stacking energy: -647.832 Base-Backbone interact. energy: 0.526 local terms energy: -725.177073 where: bonds (distance) C4'-P energy: -127.498 bonds (distance) P-C4' energy: -136.845 flat angles C4'-P-C4' energy: -153.837 flat angles P-C4'-P energy: -103.286 tors. eta vs tors. theta energy: -203.712 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2137.939583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.939583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.673365 (E_RNA) where: Base-Base interactions energy: -1443.040 where: short stacking energy: -601.892 Base-Backbone interact. energy: -5.154 local terms energy: -691.478846 where: bonds (distance) C4'-P energy: -119.320 bonds (distance) P-C4' energy: -129.245 flat angles C4'-P-C4' energy: -157.051 flat angles P-C4'-P energy: -98.585 tors. eta vs tors. theta energy: -187.279 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2026.452949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.452949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.939424 (E_RNA) where: Base-Base interactions energy: -1411.606 where: short stacking energy: -577.026 Base-Backbone interact. energy: 1.422 local terms energy: -622.755535 where: bonds (distance) C4'-P energy: -120.552 bonds (distance) P-C4' energy: -99.615 flat angles C4'-P-C4' energy: -140.907 flat angles P-C4'-P energy: -101.630 tors. eta vs tors. theta energy: -160.052 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1816.478743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.478743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.989611 (E_RNA) where: Base-Base interactions energy: -1200.729 where: short stacking energy: -516.819 Base-Backbone interact. energy: -3.307 local terms energy: -614.953444 where: bonds (distance) C4'-P energy: -127.429 bonds (distance) P-C4' energy: -133.760 flat angles C4'-P-C4' energy: -129.519 flat angles P-C4'-P energy: -79.531 tors. eta vs tors. theta energy: -144.714 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1625.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.819975 (E_RNA) where: Base-Base interactions energy: -1055.970 where: short stacking energy: -481.692 Base-Backbone interact. energy: -0.627 local terms energy: -575.223358 where: bonds (distance) C4'-P energy: -113.335 bonds (distance) P-C4' energy: -119.650 flat angles C4'-P-C4' energy: -140.318 flat angles P-C4'-P energy: -76.375 tors. eta vs tors. theta energy: -125.546 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1488.256327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.256327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.933112 (E_RNA) where: Base-Base interactions energy: -954.088 where: short stacking energy: -419.230 Base-Backbone interact. energy: 5.176 local terms energy: -543.021937 where: bonds (distance) C4'-P energy: -117.838 bonds (distance) P-C4' energy: -127.939 flat angles C4'-P-C4' energy: -126.649 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -104.484 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1273.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.619771 (E_RNA) where: Base-Base interactions energy: -857.293 where: short stacking energy: -373.467 Base-Backbone interact. energy: -1.423 local terms energy: -431.903723 where: bonds (distance) C4'-P energy: -98.044 bonds (distance) P-C4' energy: -114.847 flat angles C4'-P-C4' energy: -99.056 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 16.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1197.552199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.552199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.614783 (E_RNA) where: Base-Base interactions energy: -775.073 where: short stacking energy: -320.226 Base-Backbone interact. energy: -3.490 local terms energy: -429.052596 where: bonds (distance) C4'-P energy: -107.097 bonds (distance) P-C4' energy: -124.754 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2423.832087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.832087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.078675 (E_RNA) where: Base-Base interactions energy: -1645.010 where: short stacking energy: -730.499 Base-Backbone interact. energy: -3.343 local terms energy: -778.725424 where: bonds (distance) C4'-P energy: -141.906 bonds (distance) P-C4' energy: -143.154 flat angles C4'-P-C4' energy: -161.053 flat angles P-C4'-P energy: -102.831 tors. eta vs tors. theta energy: -229.782 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2330.351380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.351380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.485390 (E_RNA) where: Base-Base interactions energy: -1584.518 where: short stacking energy: -651.661 Base-Backbone interact. energy: -2.519 local terms energy: -751.449206 where: bonds (distance) C4'-P energy: -142.182 bonds (distance) P-C4' energy: -143.087 flat angles C4'-P-C4' energy: -149.100 flat angles P-C4'-P energy: -108.764 tors. eta vs tors. theta energy: -208.317 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2234.816454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.816454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.505335 (E_RNA) where: Base-Base interactions energy: -1500.135 where: short stacking energy: -658.125 Base-Backbone interact. energy: -1.394 local terms energy: -734.976051 where: bonds (distance) C4'-P energy: -139.260 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -157.971 flat angles P-C4'-P energy: -110.881 tors. eta vs tors. theta energy: -202.849 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2192.207021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.207021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.617957 (E_RNA) where: Base-Base interactions energy: -1488.519 where: short stacking energy: -644.344 Base-Backbone interact. energy: -4.494 local terms energy: -701.605011 where: bonds (distance) C4'-P energy: -113.088 bonds (distance) P-C4' energy: -127.227 flat angles C4'-P-C4' energy: -146.559 flat angles P-C4'-P energy: -109.811 tors. eta vs tors. theta energy: -204.921 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2016.497262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.497262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.096263 (E_RNA) where: Base-Base interactions energy: -1367.069 where: short stacking energy: -582.817 Base-Backbone interact. energy: -1.611 local terms energy: -658.416951 where: bonds (distance) C4'-P energy: -121.054 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -153.740 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -160.393 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1817.969816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.969816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.768278 (E_RNA) where: Base-Base interactions energy: -1245.574 where: short stacking energy: -530.177 Base-Backbone interact. energy: -2.005 local terms energy: -573.188902 where: bonds (distance) C4'-P energy: -114.566 bonds (distance) P-C4' energy: -106.805 flat angles C4'-P-C4' energy: -135.063 flat angles P-C4'-P energy: -84.967 tors. eta vs tors. theta energy: -131.787 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1627.293922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.293922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.152629 (E_RNA) where: Base-Base interactions energy: -1063.065 where: short stacking energy: -477.753 Base-Backbone interact. energy: -0.770 local terms energy: -568.317690 where: bonds (distance) C4'-P energy: -109.326 bonds (distance) P-C4' energy: -130.178 flat angles C4'-P-C4' energy: -127.333 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -141.196 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1501.455534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.455534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.159565 (E_RNA) where: Base-Base interactions energy: -980.301 where: short stacking energy: -445.084 Base-Backbone interact. energy: -0.888 local terms energy: -526.970383 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -120.433 flat angles C4'-P-C4' energy: -118.311 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -91.985 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1330.026713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.026713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.896470 (E_RNA) where: Base-Base interactions energy: -847.476 where: short stacking energy: -341.921 Base-Backbone interact. energy: -2.814 local terms energy: -496.606800 where: bonds (distance) C4'-P energy: -119.450 bonds (distance) P-C4' energy: -121.027 flat angles C4'-P-C4' energy: -115.161 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -84.736 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1243.016556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.016556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.006189 (E_RNA) where: Base-Base interactions energy: -819.184 where: short stacking energy: -336.396 Base-Backbone interact. energy: 4.331 local terms energy: -441.152971 where: bonds (distance) C4'-P energy: -103.926 bonds (distance) P-C4' energy: -105.200 flat angles C4'-P-C4' energy: -101.492 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2435.743625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.743625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.564290 (E_RNA) where: Base-Base interactions energy: -1656.469 where: short stacking energy: -691.969 Base-Backbone interact. energy: -5.747 local terms energy: -774.348244 where: bonds (distance) C4'-P energy: -138.427 bonds (distance) P-C4' energy: -140.920 flat angles C4'-P-C4' energy: -161.955 flat angles P-C4'-P energy: -100.318 tors. eta vs tors. theta energy: -232.728 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2337.873203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.873203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.589159 (E_RNA) where: Base-Base interactions energy: -1625.802 where: short stacking energy: -716.151 Base-Backbone interact. energy: -4.059 local terms energy: -714.727941 where: bonds (distance) C4'-P energy: -124.368 bonds (distance) P-C4' energy: -143.396 flat angles C4'-P-C4' energy: -137.180 flat angles P-C4'-P energy: -105.370 tors. eta vs tors. theta energy: -204.413 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2206.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.564117 (E_RNA) where: Base-Base interactions energy: -1496.770 where: short stacking energy: -642.781 Base-Backbone interact. energy: 0.579 local terms energy: -712.373254 where: bonds (distance) C4'-P energy: -137.403 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -148.378 flat angles P-C4'-P energy: -85.462 tors. eta vs tors. theta energy: -206.823 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2147.788231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.413084 (E_RNA) where: Base-Base interactions energy: -1470.364 where: short stacking energy: -619.835 Base-Backbone interact. energy: -1.033 local terms energy: -678.015683 where: bonds (distance) C4'-P energy: -123.523 bonds (distance) P-C4' energy: -116.635 flat angles C4'-P-C4' energy: -149.351 flat angles P-C4'-P energy: -104.481 tors. eta vs tors. theta energy: -184.025 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2036.449022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.449022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.167613 (E_RNA) where: Base-Base interactions energy: -1388.092 where: short stacking energy: -580.302 Base-Backbone interact. energy: -2.363 local terms energy: -652.713187 where: bonds (distance) C4'-P energy: -116.731 bonds (distance) P-C4' energy: -133.622 flat angles C4'-P-C4' energy: -134.111 flat angles P-C4'-P energy: -93.076 tors. eta vs tors. theta energy: -175.172 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1840.522265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.522265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.209747 (E_RNA) where: Base-Base interactions energy: -1216.544 where: short stacking energy: -522.829 Base-Backbone interact. energy: -0.829 local terms energy: -624.836905 where: bonds (distance) C4'-P energy: -121.388 bonds (distance) P-C4' energy: -123.663 flat angles C4'-P-C4' energy: -144.845 flat angles P-C4'-P energy: -94.850 tors. eta vs tors. theta energy: -140.091 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1592.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.346887 (E_RNA) where: Base-Base interactions energy: -1027.956 where: short stacking energy: -441.958 Base-Backbone interact. energy: 4.701 local terms energy: -573.091656 where: bonds (distance) C4'-P energy: -100.196 bonds (distance) P-C4' energy: -116.233 flat angles C4'-P-C4' energy: -138.520 flat angles P-C4'-P energy: -91.306 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1469.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.205732 (E_RNA) where: Base-Base interactions energy: -934.173 where: short stacking energy: -407.020 Base-Backbone interact. energy: -2.979 local terms energy: -545.053255 where: bonds (distance) C4'-P energy: -109.735 bonds (distance) P-C4' energy: -123.071 flat angles C4'-P-C4' energy: -129.884 flat angles P-C4'-P energy: -87.527 tors. eta vs tors. theta energy: -94.836 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1294.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.212473 (E_RNA) where: Base-Base interactions energy: -862.859 where: short stacking energy: -344.602 Base-Backbone interact. energy: -4.781 local terms energy: -437.572697 where: bonds (distance) C4'-P energy: -112.632 bonds (distance) P-C4' energy: -111.900 flat angles C4'-P-C4' energy: -107.563 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1215.379036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.379036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.802971 (E_RNA) where: Base-Base interactions energy: -790.135 where: short stacking energy: -329.883 Base-Backbone interact. energy: 0.789 local terms energy: -450.456740 where: bonds (distance) C4'-P energy: -109.658 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -93.688 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 24.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2421.573497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.573497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.607682 (E_RNA) where: Base-Base interactions energy: -1635.261 where: short stacking energy: -708.898 Base-Backbone interact. energy: -6.097 local terms energy: -781.249602 where: bonds (distance) C4'-P energy: -149.612 bonds (distance) P-C4' energy: -134.057 flat angles C4'-P-C4' energy: -163.168 flat angles P-C4'-P energy: -114.168 tors. eta vs tors. theta energy: -220.245 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2363.439974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.439974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.840144 (E_RNA) where: Base-Base interactions energy: -1597.368 where: short stacking energy: -679.391 Base-Backbone interact. energy: -0.212 local terms energy: -773.260624 where: bonds (distance) C4'-P energy: -140.585 bonds (distance) P-C4' energy: -145.158 flat angles C4'-P-C4' energy: -168.917 flat angles P-C4'-P energy: -102.337 tors. eta vs tors. theta energy: -216.264 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2234.140870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.140870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.670651 (E_RNA) where: Base-Base interactions energy: -1496.892 where: short stacking energy: -630.970 Base-Backbone interact. energy: 1.284 local terms energy: -741.062477 where: bonds (distance) C4'-P energy: -140.205 bonds (distance) P-C4' energy: -143.416 flat angles C4'-P-C4' energy: -143.819 flat angles P-C4'-P energy: -99.766 tors. eta vs tors. theta energy: -213.857 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2151.630270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.630270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.659761 (E_RNA) where: Base-Base interactions energy: -1483.706 where: short stacking energy: -615.177 Base-Backbone interact. energy: -3.562 local terms energy: -667.391688 where: bonds (distance) C4'-P energy: -121.816 bonds (distance) P-C4' energy: -117.091 flat angles C4'-P-C4' energy: -145.207 flat angles P-C4'-P energy: -99.471 tors. eta vs tors. theta energy: -183.806 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2072.824892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.065158 (E_RNA) where: Base-Base interactions energy: -1403.315 where: short stacking energy: -580.510 Base-Backbone interact. energy: -1.560 local terms energy: -675.190132 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -142.036 flat angles C4'-P-C4' energy: -140.909 flat angles P-C4'-P energy: -85.325 tors. eta vs tors. theta energy: -182.494 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1812.408905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.408905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.520732 (E_RNA) where: Base-Base interactions energy: -1222.993 where: short stacking energy: -526.966 Base-Backbone interact. energy: 0.976 local terms energy: -593.503003 where: bonds (distance) C4'-P energy: -108.937 bonds (distance) P-C4' energy: -123.061 flat angles C4'-P-C4' energy: -126.684 flat angles P-C4'-P energy: -77.774 tors. eta vs tors. theta energy: -157.048 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1620.576531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.576531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.798740 (E_RNA) where: Base-Base interactions energy: -1059.762 where: short stacking energy: -470.033 Base-Backbone interact. energy: -3.199 local terms energy: -561.837629 where: bonds (distance) C4'-P energy: -93.218 bonds (distance) P-C4' energy: -122.189 flat angles C4'-P-C4' energy: -149.681 flat angles P-C4'-P energy: -75.001 tors. eta vs tors. theta energy: -121.750 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1396.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.490241 (E_RNA) where: Base-Base interactions energy: -892.457 where: short stacking energy: -361.904 Base-Backbone interact. energy: 4.077 local terms energy: -520.110353 where: bonds (distance) C4'-P energy: -114.105 bonds (distance) P-C4' energy: -135.583 flat angles C4'-P-C4' energy: -112.886 flat angles P-C4'-P energy: -72.439 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1292.299616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.299616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.278855 (E_RNA) where: Base-Base interactions energy: -823.933 where: short stacking energy: -367.083 Base-Backbone interact. energy: 3.318 local terms energy: -489.664325 where: bonds (distance) C4'-P energy: -117.062 bonds (distance) P-C4' energy: -114.835 flat angles C4'-P-C4' energy: -106.575 flat angles P-C4'-P energy: -79.272 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: 17.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1243.907938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.907938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.863243 (E_RNA) where: Base-Base interactions energy: -797.934 where: short stacking energy: -340.212 Base-Backbone interact. energy: -2.632 local terms energy: -455.297484 where: bonds (distance) C4'-P energy: -108.939 bonds (distance) P-C4' energy: -107.044 flat angles C4'-P-C4' energy: -112.843 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2379.671588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.671588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.227470 (E_RNA) where: Base-Base interactions energy: -1626.959 where: short stacking energy: -683.163 Base-Backbone interact. energy: -5.236 local terms energy: -749.032932 where: bonds (distance) C4'-P energy: -143.617 bonds (distance) P-C4' energy: -140.222 flat angles C4'-P-C4' energy: -167.088 flat angles P-C4'-P energy: -92.898 tors. eta vs tors. theta energy: -205.208 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2345.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.855079 (E_RNA) where: Base-Base interactions energy: -1626.054 where: short stacking energy: -674.368 Base-Backbone interact. energy: -2.231 local terms energy: -724.569800 where: bonds (distance) C4'-P energy: -143.806 bonds (distance) P-C4' energy: -128.818 flat angles C4'-P-C4' energy: -141.820 flat angles P-C4'-P energy: -99.220 tors. eta vs tors. theta energy: -210.906 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2229.535946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.535946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.733637 (E_RNA) where: Base-Base interactions energy: -1522.670 where: short stacking energy: -659.038 Base-Backbone interact. energy: -0.948 local terms energy: -712.114941 where: bonds (distance) C4'-P energy: -130.556 bonds (distance) P-C4' energy: -129.069 flat angles C4'-P-C4' energy: -152.697 flat angles P-C4'-P energy: -91.525 tors. eta vs tors. theta energy: -208.269 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2139.163687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.163687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.741837 (E_RNA) where: Base-Base interactions energy: -1439.516 where: short stacking energy: -599.614 Base-Backbone interact. energy: -1.827 local terms energy: -700.398400 where: bonds (distance) C4'-P energy: -111.693 bonds (distance) P-C4' energy: -141.311 flat angles C4'-P-C4' energy: -156.465 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -187.228 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2025.877794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.877794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.282268 (E_RNA) where: Base-Base interactions energy: -1394.828 where: short stacking energy: -577.476 Base-Backbone interact. energy: -0.616 local terms energy: -635.838397 where: bonds (distance) C4'-P energy: -120.380 bonds (distance) P-C4' energy: -111.008 flat angles C4'-P-C4' energy: -139.228 flat angles P-C4'-P energy: -89.132 tors. eta vs tors. theta energy: -176.092 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1831.552517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.552517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.286964 (E_RNA) where: Base-Base interactions energy: -1218.392 where: short stacking energy: -548.859 Base-Backbone interact. energy: -1.186 local terms energy: -613.708964 where: bonds (distance) C4'-P energy: -127.848 bonds (distance) P-C4' energy: -133.184 flat angles C4'-P-C4' energy: -136.127 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -158.743 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1644.351651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.351651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.531251 (E_RNA) where: Base-Base interactions energy: -1080.083 where: short stacking energy: -451.998 Base-Backbone interact. energy: -0.804 local terms energy: -567.644624 where: bonds (distance) C4'-P energy: -119.856 bonds (distance) P-C4' energy: -130.422 flat angles C4'-P-C4' energy: -124.584 flat angles P-C4'-P energy: -68.267 tors. eta vs tors. theta energy: -124.515 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1453.226275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.226275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.944404 (E_RNA) where: Base-Base interactions energy: -943.452 where: short stacking energy: -391.939 Base-Backbone interact. energy: -2.161 local terms energy: -517.331564 where: bonds (distance) C4'-P energy: -111.410 bonds (distance) P-C4' energy: -119.335 flat angles C4'-P-C4' energy: -109.973 flat angles P-C4'-P energy: -82.398 tors. eta vs tors. theta energy: -94.216 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1283.691088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.691088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.932730 (E_RNA) where: Base-Base interactions energy: -828.203 where: short stacking energy: -339.899 Base-Backbone interact. energy: -4.276 local terms energy: -458.453807 where: bonds (distance) C4'-P energy: -107.589 bonds (distance) P-C4' energy: -108.770 flat angles C4'-P-C4' energy: -117.518 flat angles P-C4'-P energy: -55.830 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1242.561180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.561180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.210648 (E_RNA) where: Base-Base interactions energy: -781.346 where: short stacking energy: -325.313 Base-Backbone interact. energy: 3.562 local terms energy: -470.426679 where: bonds (distance) C4'-P energy: -128.482 bonds (distance) P-C4' energy: -109.255 flat angles C4'-P-C4' energy: -99.748 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2362.017543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.017543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.555254 (E_RNA) where: Base-Base interactions energy: -1588.758 where: short stacking energy: -687.220 Base-Backbone interact. energy: -5.608 local terms energy: -772.188690 where: bonds (distance) C4'-P energy: -149.823 bonds (distance) P-C4' energy: -138.588 flat angles C4'-P-C4' energy: -165.857 flat angles P-C4'-P energy: -109.480 tors. eta vs tors. theta energy: -208.440 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2355.119195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.119195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.652994 (E_RNA) where: Base-Base interactions energy: -1631.083 where: short stacking energy: -690.305 Base-Backbone interact. energy: -0.199 local terms energy: -730.371154 where: bonds (distance) C4'-P energy: -138.335 bonds (distance) P-C4' energy: -131.528 flat angles C4'-P-C4' energy: -153.546 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -217.980 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2229.059640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.059640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.409206 (E_RNA) where: Base-Base interactions energy: -1514.090 where: short stacking energy: -660.245 Base-Backbone interact. energy: -3.347 local terms energy: -714.972401 where: bonds (distance) C4'-P energy: -134.225 bonds (distance) P-C4' energy: -136.369 flat angles C4'-P-C4' energy: -141.088 flat angles P-C4'-P energy: -104.571 tors. eta vs tors. theta energy: -198.720 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2175.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.050602 (E_RNA) where: Base-Base interactions energy: -1452.587 where: short stacking energy: -638.194 Base-Backbone interact. energy: -2.453 local terms energy: -723.010044 where: bonds (distance) C4'-P energy: -125.449 bonds (distance) P-C4' energy: -137.073 flat angles C4'-P-C4' energy: -148.283 flat angles P-C4'-P energy: -111.283 tors. eta vs tors. theta energy: -200.923 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2017.704001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.704001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.546302 (E_RNA) where: Base-Base interactions energy: -1371.201 where: short stacking energy: -562.142 Base-Backbone interact. energy: -4.761 local terms energy: -647.584141 where: bonds (distance) C4'-P energy: -134.030 bonds (distance) P-C4' energy: -129.552 flat angles C4'-P-C4' energy: -132.543 flat angles P-C4'-P energy: -77.265 tors. eta vs tors. theta energy: -174.194 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1841.287163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.287163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.332859 (E_RNA) where: Base-Base interactions energy: -1261.130 where: short stacking energy: -560.031 Base-Backbone interact. energy: 1.935 local terms energy: -584.137398 where: bonds (distance) C4'-P energy: -115.246 bonds (distance) P-C4' energy: -111.642 flat angles C4'-P-C4' energy: -126.749 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -160.083 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1694.055099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.055099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.568553 (E_RNA) where: Base-Base interactions energy: -1096.294 where: short stacking energy: -475.400 Base-Backbone interact. energy: 3.846 local terms energy: -606.120053 where: bonds (distance) C4'-P energy: -126.057 bonds (distance) P-C4' energy: -115.832 flat angles C4'-P-C4' energy: -131.431 flat angles P-C4'-P energy: -85.017 tors. eta vs tors. theta energy: -147.783 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1461.994574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.994574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.742971 (E_RNA) where: Base-Base interactions energy: -970.645 where: short stacking energy: -411.130 Base-Backbone interact. energy: -2.290 local terms energy: -492.807892 where: bonds (distance) C4'-P energy: -108.501 bonds (distance) P-C4' energy: -115.416 flat angles C4'-P-C4' energy: -122.633 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1318.189384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.189384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.934857 (E_RNA) where: Base-Base interactions energy: -823.975 where: short stacking energy: -362.019 Base-Backbone interact. energy: 2.533 local terms energy: -511.493044 where: bonds (distance) C4'-P energy: -118.432 bonds (distance) P-C4' energy: -126.842 flat angles C4'-P-C4' energy: -121.576 flat angles P-C4'-P energy: -76.390 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 14.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1240.235153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.235153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.672151 (E_RNA) where: Base-Base interactions energy: -823.568 where: short stacking energy: -355.639 Base-Backbone interact. energy: 1.480 local terms energy: -442.584648 where: bonds (distance) C4'-P energy: -110.830 bonds (distance) P-C4' energy: -97.886 flat angles C4'-P-C4' energy: -104.351 flat angles P-C4'-P energy: -58.034 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: 24.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2423.020160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.020160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.949676 (E_RNA) where: Base-Base interactions energy: -1689.256 where: short stacking energy: -720.714 Base-Backbone interact. energy: -4.906 local terms energy: -736.787520 where: bonds (distance) C4'-P energy: -135.502 bonds (distance) P-C4' energy: -124.973 flat angles C4'-P-C4' energy: -156.291 flat angles P-C4'-P energy: -101.822 tors. eta vs tors. theta energy: -218.199 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2339.565446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.565446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.618051 (E_RNA) where: Base-Base interactions energy: -1577.327 where: short stacking energy: -649.962 Base-Backbone interact. energy: -2.835 local terms energy: -763.456728 where: bonds (distance) C4'-P energy: -130.071 bonds (distance) P-C4' energy: -138.790 flat angles C4'-P-C4' energy: -164.115 flat angles P-C4'-P energy: -115.149 tors. eta vs tors. theta energy: -215.331 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2217.835574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.835574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.116264 (E_RNA) where: Base-Base interactions energy: -1477.400 where: short stacking energy: -643.575 Base-Backbone interact. energy: -4.570 local terms energy: -741.145952 where: bonds (distance) C4'-P energy: -134.526 bonds (distance) P-C4' energy: -134.470 flat angles C4'-P-C4' energy: -156.923 flat angles P-C4'-P energy: -102.743 tors. eta vs tors. theta energy: -212.485 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2180.139107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.139107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.108255 (E_RNA) where: Base-Base interactions energy: -1468.923 where: short stacking energy: -610.646 Base-Backbone interact. energy: -0.069 local terms energy: -713.116763 where: bonds (distance) C4'-P energy: -131.658 bonds (distance) P-C4' energy: -135.133 flat angles C4'-P-C4' energy: -148.944 flat angles P-C4'-P energy: -97.047 tors. eta vs tors. theta energy: -200.335 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2033.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.468206 (E_RNA) where: Base-Base interactions energy: -1408.104 where: short stacking energy: -573.980 Base-Backbone interact. energy: 1.860 local terms energy: -632.224079 where: bonds (distance) C4'-P energy: -123.335 bonds (distance) P-C4' energy: -110.225 flat angles C4'-P-C4' energy: -146.087 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -171.608 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1788.488974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.488974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.240817 (E_RNA) where: Base-Base interactions energy: -1168.313 where: short stacking energy: -500.071 Base-Backbone interact. energy: -3.105 local terms energy: -619.822122 where: bonds (distance) C4'-P energy: -120.581 bonds (distance) P-C4' energy: -127.471 flat angles C4'-P-C4' energy: -151.132 flat angles P-C4'-P energy: -81.457 tors. eta vs tors. theta energy: -139.181 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1635.950385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.950385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.827184 (E_RNA) where: Base-Base interactions energy: -1053.562 where: short stacking energy: -457.763 Base-Backbone interact. energy: -2.376 local terms energy: -582.888723 where: bonds (distance) C4'-P energy: -124.937 bonds (distance) P-C4' energy: -122.455 flat angles C4'-P-C4' energy: -137.789 flat angles P-C4'-P energy: -69.482 tors. eta vs tors. theta energy: -128.226 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1489.236607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.472372 (E_RNA) where: Base-Base interactions energy: -987.454 where: short stacking energy: -415.143 Base-Backbone interact. energy: 1.411 local terms energy: -507.429738 where: bonds (distance) C4'-P energy: -98.603 bonds (distance) P-C4' energy: -92.180 flat angles C4'-P-C4' energy: -132.540 flat angles P-C4'-P energy: -76.450 tors. eta vs tors. theta energy: -107.658 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1383.489054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.489054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.938864 (E_RNA) where: Base-Base interactions energy: -903.836 where: short stacking energy: -397.293 Base-Backbone interact. energy: 3.715 local terms energy: -490.817840 where: bonds (distance) C4'-P energy: -95.015 bonds (distance) P-C4' energy: -114.896 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -95.254 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1265.332676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.332676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.838240 (E_RNA) where: Base-Base interactions energy: -801.032 where: short stacking energy: -333.342 Base-Backbone interact. energy: -1.631 local terms energy: -476.174771 where: bonds (distance) C4'-P energy: -115.988 bonds (distance) P-C4' energy: -108.346 flat angles C4'-P-C4' energy: -111.335 flat angles P-C4'-P energy: -75.848 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 13.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2399.222437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.222437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.839242 (E_RNA) where: Base-Base interactions energy: -1671.304 where: short stacking energy: -702.716 Base-Backbone interact. energy: -2.600 local terms energy: -732.934469 where: bonds (distance) C4'-P energy: -130.228 bonds (distance) P-C4' energy: -125.025 flat angles C4'-P-C4' energy: -160.576 flat angles P-C4'-P energy: -106.803 tors. eta vs tors. theta energy: -210.302 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2345.862222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.862222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.250803 (E_RNA) where: Base-Base interactions energy: -1607.061 where: short stacking energy: -669.437 Base-Backbone interact. energy: -6.845 local terms energy: -736.344797 where: bonds (distance) C4'-P energy: -125.841 bonds (distance) P-C4' energy: -136.898 flat angles C4'-P-C4' energy: -154.911 flat angles P-C4'-P energy: -97.878 tors. eta vs tors. theta energy: -220.817 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2202.897909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.897909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.520691 (E_RNA) where: Base-Base interactions energy: -1507.205 where: short stacking energy: -633.685 Base-Backbone interact. energy: -3.569 local terms energy: -694.746462 where: bonds (distance) C4'-P energy: -127.981 bonds (distance) P-C4' energy: -124.395 flat angles C4'-P-C4' energy: -140.223 flat angles P-C4'-P energy: -94.401 tors. eta vs tors. theta energy: -207.746 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2158.648612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.648612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.880885 (E_RNA) where: Base-Base interactions energy: -1465.326 where: short stacking energy: -608.745 Base-Backbone interact. energy: 5.936 local terms energy: -702.490671 where: bonds (distance) C4'-P energy: -123.111 bonds (distance) P-C4' energy: -145.831 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -104.556 tors. eta vs tors. theta energy: -191.797 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1986.695031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.695031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.403505 (E_RNA) where: Base-Base interactions energy: -1321.607 where: short stacking energy: -554.862 Base-Backbone interact. energy: -4.307 local terms energy: -672.489881 where: bonds (distance) C4'-P energy: -127.647 bonds (distance) P-C4' energy: -141.651 flat angles C4'-P-C4' energy: -145.579 flat angles P-C4'-P energy: -95.562 tors. eta vs tors. theta energy: -162.051 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1842.647985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.647985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.031787 (E_RNA) where: Base-Base interactions energy: -1218.139 where: short stacking energy: -539.726 Base-Backbone interact. energy: 0.936 local terms energy: -627.829319 where: bonds (distance) C4'-P energy: -125.902 bonds (distance) P-C4' energy: -137.221 flat angles C4'-P-C4' energy: -134.065 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -152.422 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1693.061758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.061758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.803341 (E_RNA) where: Base-Base interactions energy: -1145.609 where: short stacking energy: -515.517 Base-Backbone interact. energy: -4.087 local terms energy: -545.107137 where: bonds (distance) C4'-P energy: -109.811 bonds (distance) P-C4' energy: -89.348 flat angles C4'-P-C4' energy: -121.969 flat angles P-C4'-P energy: -91.705 tors. eta vs tors. theta energy: -132.273 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1453.152361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.152361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.696045 (E_RNA) where: Base-Base interactions energy: -957.192 where: short stacking energy: -408.995 Base-Backbone interact. energy: 3.846 local terms energy: -508.350687 where: bonds (distance) C4'-P energy: -111.250 bonds (distance) P-C4' energy: -120.320 flat angles C4'-P-C4' energy: -117.257 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -98.950 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1392.453449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.453449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.474543 (E_RNA) where: Base-Base interactions energy: -904.402 where: short stacking energy: -371.917 Base-Backbone interact. energy: -0.384 local terms energy: -494.688789 where: bonds (distance) C4'-P energy: -103.298 bonds (distance) P-C4' energy: -116.650 flat angles C4'-P-C4' energy: -107.660 flat angles P-C4'-P energy: -76.108 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1286.231071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.231071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.755809 (E_RNA) where: Base-Base interactions energy: -818.653 where: short stacking energy: -348.070 Base-Backbone interact. energy: 3.170 local terms energy: -486.272529 where: bonds (distance) C4'-P energy: -98.608 bonds (distance) P-C4' energy: -107.062 flat angles C4'-P-C4' energy: -136.374 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: 15.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2402.517214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.517214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.225205 (E_RNA) where: Base-Base interactions energy: -1649.218 where: short stacking energy: -710.069 Base-Backbone interact. energy: -3.734 local terms energy: -754.273671 where: bonds (distance) C4'-P energy: -136.195 bonds (distance) P-C4' energy: -144.164 flat angles C4'-P-C4' energy: -154.926 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -225.410 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2313.807438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.807438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.302313 (E_RNA) where: Base-Base interactions energy: -1573.986 where: short stacking energy: -670.896 Base-Backbone interact. energy: -4.684 local terms energy: -740.631841 where: bonds (distance) C4'-P energy: -126.846 bonds (distance) P-C4' energy: -139.233 flat angles C4'-P-C4' energy: -160.545 flat angles P-C4'-P energy: -108.425 tors. eta vs tors. theta energy: -205.582 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2214.031958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.031958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.835800 (E_RNA) where: Base-Base interactions energy: -1507.605 where: short stacking energy: -654.662 Base-Backbone interact. energy: 0.429 local terms energy: -711.660061 where: bonds (distance) C4'-P energy: -125.073 bonds (distance) P-C4' energy: -132.160 flat angles C4'-P-C4' energy: -149.651 flat angles P-C4'-P energy: -106.712 tors. eta vs tors. theta energy: -198.065 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2152.038613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.038613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.048857 (E_RNA) where: Base-Base interactions energy: -1474.606 where: short stacking energy: -597.112 Base-Backbone interact. energy: -5.872 local terms energy: -673.570950 where: bonds (distance) C4'-P energy: -128.960 bonds (distance) P-C4' energy: -127.231 flat angles C4'-P-C4' energy: -136.118 flat angles P-C4'-P energy: -94.899 tors. eta vs tors. theta energy: -186.362 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1992.098416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.098416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.643627 (E_RNA) where: Base-Base interactions energy: -1330.612 where: short stacking energy: -559.076 Base-Backbone interact. energy: -1.507 local terms energy: -668.524835 where: bonds (distance) C4'-P energy: -128.051 bonds (distance) P-C4' energy: -141.192 flat angles C4'-P-C4' energy: -130.868 flat angles P-C4'-P energy: -90.785 tors. eta vs tors. theta energy: -177.629 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1805.701427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.701427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.502459 (E_RNA) where: Base-Base interactions energy: -1189.204 where: short stacking energy: -537.227 Base-Backbone interact. energy: -0.054 local terms energy: -619.243908 where: bonds (distance) C4'-P energy: -119.477 bonds (distance) P-C4' energy: -99.827 flat angles C4'-P-C4' energy: -152.555 flat angles P-C4'-P energy: -84.366 tors. eta vs tors. theta energy: -163.019 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1687.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.737710 (E_RNA) where: Base-Base interactions energy: -1110.076 where: short stacking energy: -487.345 Base-Backbone interact. energy: 0.445 local terms energy: -580.106421 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -120.884 flat angles C4'-P-C4' energy: -120.426 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -139.732 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1460.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.766209 (E_RNA) where: Base-Base interactions energy: -947.918 where: short stacking energy: -415.609 Base-Backbone interact. energy: 2.256 local terms energy: -520.104475 where: bonds (distance) C4'-P energy: -107.347 bonds (distance) P-C4' energy: -112.064 flat angles C4'-P-C4' energy: -126.864 flat angles P-C4'-P energy: -79.086 tors. eta vs tors. theta energy: -94.744 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1385.858715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.858715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.888865 (E_RNA) where: Base-Base interactions energy: -922.549 where: short stacking energy: -382.157 Base-Backbone interact. energy: 2.802 local terms energy: -470.141647 where: bonds (distance) C4'-P energy: -75.850 bonds (distance) P-C4' energy: -111.522 flat angles C4'-P-C4' energy: -118.616 flat angles P-C4'-P energy: -70.801 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1249.097545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.097545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.260743 (E_RNA) where: Base-Base interactions energy: -824.461 where: short stacking energy: -340.195 Base-Backbone interact. energy: -1.237 local terms energy: -441.562652 where: bonds (distance) C4'-P energy: -103.430 bonds (distance) P-C4' energy: -120.845 flat angles C4'-P-C4' energy: -105.503 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 18.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2391.782051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.782051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.753891 (E_RNA) where: Base-Base interactions energy: -1626.739 where: short stacking energy: -696.212 Base-Backbone interact. energy: -4.637 local terms energy: -765.377395 where: bonds (distance) C4'-P energy: -136.780 bonds (distance) P-C4' energy: -136.922 flat angles C4'-P-C4' energy: -151.009 flat angles P-C4'-P energy: -119.427 tors. eta vs tors. theta energy: -221.240 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2340.622139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.622139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.061905 (E_RNA) where: Base-Base interactions energy: -1575.373 where: short stacking energy: -689.712 Base-Backbone interact. energy: -2.161 local terms energy: -768.527644 where: bonds (distance) C4'-P energy: -142.694 bonds (distance) P-C4' energy: -139.208 flat angles C4'-P-C4' energy: -162.280 flat angles P-C4'-P energy: -106.980 tors. eta vs tors. theta energy: -217.365 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2260.495725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.495725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.582729 (E_RNA) where: Base-Base interactions energy: -1521.728 where: short stacking energy: -643.479 Base-Backbone interact. energy: -1.292 local terms energy: -741.563230 where: bonds (distance) C4'-P energy: -133.598 bonds (distance) P-C4' energy: -144.842 flat angles C4'-P-C4' energy: -148.336 flat angles P-C4'-P energy: -106.714 tors. eta vs tors. theta energy: -208.074 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2126.347838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.347838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.369812 (E_RNA) where: Base-Base interactions energy: -1437.247 where: short stacking energy: -597.025 Base-Backbone interact. energy: -3.770 local terms energy: -686.352665 where: bonds (distance) C4'-P energy: -118.250 bonds (distance) P-C4' energy: -148.264 flat angles C4'-P-C4' energy: -142.484 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -194.022 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2011.443349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.443349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.402338 (E_RNA) where: Base-Base interactions energy: -1414.735 where: short stacking energy: -589.847 Base-Backbone interact. energy: 5.740 local terms energy: -614.407036 where: bonds (distance) C4'-P energy: -118.575 bonds (distance) P-C4' energy: -108.790 flat angles C4'-P-C4' energy: -124.707 flat angles P-C4'-P energy: -85.548 tors. eta vs tors. theta energy: -176.787 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1843.207612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.207612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.000056 (E_RNA) where: Base-Base interactions energy: -1255.076 where: short stacking energy: -529.793 Base-Backbone interact. energy: 1.457 local terms energy: -592.381086 where: bonds (distance) C4'-P energy: -108.841 bonds (distance) P-C4' energy: -119.508 flat angles C4'-P-C4' energy: -139.174 flat angles P-C4'-P energy: -80.535 tors. eta vs tors. theta energy: -144.324 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1736.751365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.751365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.781137 (E_RNA) where: Base-Base interactions energy: -1108.695 where: short stacking energy: -519.335 Base-Backbone interact. energy: -2.601 local terms energy: -628.484875 where: bonds (distance) C4'-P energy: -124.747 bonds (distance) P-C4' energy: -129.189 flat angles C4'-P-C4' energy: -133.311 flat angles P-C4'-P energy: -94.082 tors. eta vs tors. theta energy: -147.157 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1448.629585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.629585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.448249 (E_RNA) where: Base-Base interactions energy: -936.683 where: short stacking energy: -388.057 Base-Backbone interact. energy: 2.194 local terms energy: -519.959208 where: bonds (distance) C4'-P energy: -126.128 bonds (distance) P-C4' energy: -123.118 flat angles C4'-P-C4' energy: -118.988 flat angles P-C4'-P energy: -70.889 tors. eta vs tors. theta energy: -80.836 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1413.806651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.806651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.064628 (E_RNA) where: Base-Base interactions energy: -926.098 where: short stacking energy: -387.724 Base-Backbone interact. energy: -2.974 local terms energy: -490.992405 where: bonds (distance) C4'-P energy: -126.498 bonds (distance) P-C4' energy: -120.596 flat angles C4'-P-C4' energy: -92.473 flat angles P-C4'-P energy: -64.994 tors. eta vs tors. theta energy: -86.431 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1288.685859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.685859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.194672 (E_RNA) where: Base-Base interactions energy: -842.372 where: short stacking energy: -354.874 Base-Backbone interact. energy: -3.800 local terms energy: -455.022898 where: bonds (distance) C4'-P energy: -104.722 bonds (distance) P-C4' energy: -106.028 flat angles C4'-P-C4' energy: -100.222 flat angles P-C4'-P energy: -70.791 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2415.905315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.905315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.876733 (E_RNA) where: Base-Base interactions energy: -1678.027 where: short stacking energy: -722.894 Base-Backbone interact. energy: -2.538 local terms energy: -742.311880 where: bonds (distance) C4'-P energy: -143.162 bonds (distance) P-C4' energy: -119.505 flat angles C4'-P-C4' energy: -157.384 flat angles P-C4'-P energy: -99.874 tors. eta vs tors. theta energy: -222.387 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2279.172538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.172538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.299066 (E_RNA) where: Base-Base interactions energy: -1542.935 where: short stacking energy: -630.960 Base-Backbone interact. energy: -1.156 local terms energy: -740.207715 where: bonds (distance) C4'-P energy: -124.431 bonds (distance) P-C4' energy: -141.166 flat angles C4'-P-C4' energy: -167.960 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -204.570 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2237.421539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.421539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.813532 (E_RNA) where: Base-Base interactions energy: -1503.061 where: short stacking energy: -657.807 Base-Backbone interact. energy: -3.584 local terms energy: -734.168525 where: bonds (distance) C4'-P energy: -119.458 bonds (distance) P-C4' energy: -145.011 flat angles C4'-P-C4' energy: -150.091 flat angles P-C4'-P energy: -100.800 tors. eta vs tors. theta energy: -218.808 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2166.950050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.950050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.231824 (E_RNA) where: Base-Base interactions energy: -1486.118 where: short stacking energy: -630.367 Base-Backbone interact. energy: -1.112 local terms energy: -682.002219 where: bonds (distance) C4'-P energy: -128.901 bonds (distance) P-C4' energy: -122.816 flat angles C4'-P-C4' energy: -140.272 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -205.106 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2015.370788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.370788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.850095 (E_RNA) where: Base-Base interactions energy: -1378.632 where: short stacking energy: -549.110 Base-Backbone interact. energy: -4.360 local terms energy: -642.857984 where: bonds (distance) C4'-P energy: -115.600 bonds (distance) P-C4' energy: -140.452 flat angles C4'-P-C4' energy: -133.616 flat angles P-C4'-P energy: -99.558 tors. eta vs tors. theta energy: -153.632 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1817.772537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.772537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.868822 (E_RNA) where: Base-Base interactions energy: -1225.348 where: short stacking energy: -557.607 Base-Backbone interact. energy: -0.135 local terms energy: -595.386439 where: bonds (distance) C4'-P energy: -120.942 bonds (distance) P-C4' energy: -115.654 flat angles C4'-P-C4' energy: -146.462 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -157.263 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1682.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.014968 (E_RNA) where: Base-Base interactions energy: -1118.976 where: short stacking energy: -457.889 Base-Backbone interact. energy: 0.418 local terms energy: -567.456976 where: bonds (distance) C4'-P energy: -127.258 bonds (distance) P-C4' energy: -123.948 flat angles C4'-P-C4' energy: -117.053 flat angles P-C4'-P energy: -86.706 tors. eta vs tors. theta energy: -112.493 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1449.680107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.680107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.916748 (E_RNA) where: Base-Base interactions energy: -962.875 where: short stacking energy: -397.248 Base-Backbone interact. energy: 0.523 local terms energy: -496.564232 where: bonds (distance) C4'-P energy: -102.949 bonds (distance) P-C4' energy: -126.310 flat angles C4'-P-C4' energy: -122.795 flat angles P-C4'-P energy: -63.440 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1366.718476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.718476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.881791 (E_RNA) where: Base-Base interactions energy: -875.460 where: short stacking energy: -365.364 Base-Backbone interact. energy: -1.166 local terms energy: -501.255904 where: bonds (distance) C4'-P energy: -109.197 bonds (distance) P-C4' energy: -125.230 flat angles C4'-P-C4' energy: -116.330 flat angles P-C4'-P energy: -75.002 tors. eta vs tors. theta energy: -75.498 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1293.583784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.583784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.191422 (E_RNA) where: Base-Base interactions energy: -854.426 where: short stacking energy: -358.009 Base-Backbone interact. energy: 3.822 local terms energy: -458.587329 where: bonds (distance) C4'-P energy: -106.937 bonds (distance) P-C4' energy: -115.543 flat angles C4'-P-C4' energy: -107.398 flat angles P-C4'-P energy: -62.686 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2399.031926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.031926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.386403 (E_RNA) where: Base-Base interactions energy: -1657.057 where: short stacking energy: -689.605 Base-Backbone interact. energy: -5.591 local terms energy: -738.738084 where: bonds (distance) C4'-P energy: -124.664 bonds (distance) P-C4' energy: -133.931 flat angles C4'-P-C4' energy: -154.600 flat angles P-C4'-P energy: -102.343 tors. eta vs tors. theta energy: -223.200 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2357.399761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.399761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.757835 (E_RNA) where: Base-Base interactions energy: -1596.685 where: short stacking energy: -672.263 Base-Backbone interact. energy: -2.680 local terms energy: -759.392172 where: bonds (distance) C4'-P energy: -139.697 bonds (distance) P-C4' energy: -141.417 flat angles C4'-P-C4' energy: -165.213 flat angles P-C4'-P energy: -108.230 tors. eta vs tors. theta energy: -204.836 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2217.636488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.636488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.980034 (E_RNA) where: Base-Base interactions energy: -1531.565 where: short stacking energy: -668.829 Base-Backbone interact. energy: -3.125 local terms energy: -687.290737 where: bonds (distance) C4'-P energy: -103.121 bonds (distance) P-C4' energy: -131.460 flat angles C4'-P-C4' energy: -158.941 flat angles P-C4'-P energy: -91.359 tors. eta vs tors. theta energy: -202.409 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2077.457480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.457480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.755645 (E_RNA) where: Base-Base interactions energy: -1431.610 where: short stacking energy: -597.671 Base-Backbone interact. energy: -6.519 local terms energy: -643.626184 where: bonds (distance) C4'-P energy: -119.002 bonds (distance) P-C4' energy: -131.307 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -81.089 tors. eta vs tors. theta energy: -175.656 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2010.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.770124 (E_RNA) where: Base-Base interactions energy: -1367.978 where: short stacking energy: -571.020 Base-Backbone interact. energy: -4.635 local terms energy: -649.157261 where: bonds (distance) C4'-P energy: -115.966 bonds (distance) P-C4' energy: -123.993 flat angles C4'-P-C4' energy: -140.634 flat angles P-C4'-P energy: -90.112 tors. eta vs tors. theta energy: -178.452 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1804.398387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.398387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.654794 (E_RNA) where: Base-Base interactions energy: -1207.379 where: short stacking energy: -511.582 Base-Backbone interact. energy: -3.557 local terms energy: -594.718252 where: bonds (distance) C4'-P energy: -128.551 bonds (distance) P-C4' energy: -101.533 flat angles C4'-P-C4' energy: -134.657 flat angles P-C4'-P energy: -77.647 tors. eta vs tors. theta energy: -152.330 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1708.384039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.384039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.796379 (E_RNA) where: Base-Base interactions energy: -1153.546 where: short stacking energy: -477.234 Base-Backbone interact. energy: 12.961 local terms energy: -570.211034 where: bonds (distance) C4'-P energy: -108.505 bonds (distance) P-C4' energy: -116.910 flat angles C4'-P-C4' energy: -134.580 flat angles P-C4'-P energy: -83.003 tors. eta vs tors. theta energy: -127.212 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1415.524432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.524432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.496060 (E_RNA) where: Base-Base interactions energy: -929.445 where: short stacking energy: -387.639 Base-Backbone interact. energy: 0.150 local terms energy: -498.201151 where: bonds (distance) C4'-P energy: -117.254 bonds (distance) P-C4' energy: -104.479 flat angles C4'-P-C4' energy: -123.053 flat angles P-C4'-P energy: -69.518 tors. eta vs tors. theta energy: -83.897 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1339.589219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.589219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.558159 (E_RNA) where: Base-Base interactions energy: -848.046 where: short stacking energy: -362.500 Base-Backbone interact. energy: -3.569 local terms energy: -501.942358 where: bonds (distance) C4'-P energy: -101.021 bonds (distance) P-C4' energy: -117.806 flat angles C4'-P-C4' energy: -124.004 flat angles P-C4'-P energy: -77.662 tors. eta vs tors. theta energy: -81.449 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1332.998785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.998785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.957921 (E_RNA) where: Base-Base interactions energy: -864.316 where: short stacking energy: -346.717 Base-Backbone interact. energy: -0.207 local terms energy: -477.435166 where: bonds (distance) C4'-P energy: -107.667 bonds (distance) P-C4' energy: -105.478 flat angles C4'-P-C4' energy: -120.872 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2385.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.211899 (E_RNA) where: Base-Base interactions energy: -1626.052 where: short stacking energy: -671.891 Base-Backbone interact. energy: -6.643 local terms energy: -756.517337 where: bonds (distance) C4'-P energy: -142.545 bonds (distance) P-C4' energy: -129.693 flat angles C4'-P-C4' energy: -161.115 flat angles P-C4'-P energy: -104.923 tors. eta vs tors. theta energy: -218.241 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2357.237639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.237639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.064149 (E_RNA) where: Base-Base interactions energy: -1599.287 where: short stacking energy: -662.334 Base-Backbone interact. energy: -1.774 local terms energy: -758.003328 where: bonds (distance) C4'-P energy: -135.756 bonds (distance) P-C4' energy: -137.583 flat angles C4'-P-C4' energy: -148.045 flat angles P-C4'-P energy: -115.158 tors. eta vs tors. theta energy: -221.462 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2203.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.125294 (E_RNA) where: Base-Base interactions energy: -1498.934 where: short stacking energy: -654.014 Base-Backbone interact. energy: 1.747 local terms energy: -711.938709 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -126.896 flat angles C4'-P-C4' energy: -153.733 flat angles P-C4'-P energy: -94.129 tors. eta vs tors. theta energy: -193.983 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2114.280630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.280630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.711732 (E_RNA) where: Base-Base interactions energy: -1439.276 where: short stacking energy: -624.159 Base-Backbone interact. energy: 2.491 local terms energy: -679.927408 where: bonds (distance) C4'-P energy: -124.592 bonds (distance) P-C4' energy: -129.770 flat angles C4'-P-C4' energy: -145.697 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -186.810 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2013.898780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.898780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.304518 (E_RNA) where: Base-Base interactions energy: -1399.061 where: short stacking energy: -573.024 Base-Backbone interact. energy: -2.604 local terms energy: -619.639737 where: bonds (distance) C4'-P energy: -115.240 bonds (distance) P-C4' energy: -112.479 flat angles C4'-P-C4' energy: -131.947 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -173.312 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1736.739930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.739930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.448947 (E_RNA) where: Base-Base interactions energy: -1151.998 where: short stacking energy: -500.764 Base-Backbone interact. energy: -1.655 local terms energy: -587.796414 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -104.887 flat angles C4'-P-C4' energy: -130.701 flat angles P-C4'-P energy: -90.365 tors. eta vs tors. theta energy: -147.134 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1721.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.446973 (E_RNA) where: Base-Base interactions energy: -1158.523 where: short stacking energy: -480.480 Base-Backbone interact. energy: -3.191 local terms energy: -561.732606 where: bonds (distance) C4'-P energy: -101.676 bonds (distance) P-C4' energy: -115.522 flat angles C4'-P-C4' energy: -123.057 flat angles P-C4'-P energy: -84.576 tors. eta vs tors. theta energy: -136.901 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1410.009565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.009565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.202595 (E_RNA) where: Base-Base interactions energy: -921.287 where: short stacking energy: -406.063 Base-Backbone interact. energy: 2.937 local terms energy: -496.852844 where: bonds (distance) C4'-P energy: -105.353 bonds (distance) P-C4' energy: -112.994 flat angles C4'-P-C4' energy: -121.162 flat angles P-C4'-P energy: -65.694 tors. eta vs tors. theta energy: -91.649 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1440.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.091158 (E_RNA) where: Base-Base interactions energy: -943.481 where: short stacking energy: -410.190 Base-Backbone interact. energy: -1.664 local terms energy: -502.945880 where: bonds (distance) C4'-P energy: -105.369 bonds (distance) P-C4' energy: -120.927 flat angles C4'-P-C4' energy: -122.065 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -105.506 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1333.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.065577 (E_RNA) where: Base-Base interactions energy: -853.576 where: short stacking energy: -352.494 Base-Backbone interact. energy: -2.959 local terms energy: -485.530806 where: bonds (distance) C4'-P energy: -114.332 bonds (distance) P-C4' energy: -113.535 flat angles C4'-P-C4' energy: -109.395 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -75.778 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2420.167935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.167935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.181000 (E_RNA) where: Base-Base interactions energy: -1649.971 where: short stacking energy: -695.070 Base-Backbone interact. energy: -2.198 local terms energy: -771.012144 where: bonds (distance) C4'-P energy: -144.634 bonds (distance) P-C4' energy: -129.207 flat angles C4'-P-C4' energy: -171.315 flat angles P-C4'-P energy: -106.794 tors. eta vs tors. theta energy: -219.063 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2357.387018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.387018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.744587 (E_RNA) where: Base-Base interactions energy: -1607.992 where: short stacking energy: -700.380 Base-Backbone interact. energy: -3.483 local terms energy: -748.269477 where: bonds (distance) C4'-P energy: -138.560 bonds (distance) P-C4' energy: -130.583 flat angles C4'-P-C4' energy: -152.565 flat angles P-C4'-P energy: -109.490 tors. eta vs tors. theta energy: -217.072 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2244.220885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.220885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.303288 (E_RNA) where: Base-Base interactions energy: -1518.814 where: short stacking energy: -651.588 Base-Backbone interact. energy: -4.145 local terms energy: -725.343529 where: bonds (distance) C4'-P energy: -121.009 bonds (distance) P-C4' energy: -133.027 flat angles C4'-P-C4' energy: -153.710 flat angles P-C4'-P energy: -100.920 tors. eta vs tors. theta energy: -216.677 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2158.581370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.581370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.273329 (E_RNA) where: Base-Base interactions energy: -1472.726 where: short stacking energy: -648.185 Base-Backbone interact. energy: 0.822 local terms energy: -688.369210 where: bonds (distance) C4'-P energy: -120.271 bonds (distance) P-C4' energy: -145.241 flat angles C4'-P-C4' energy: -137.190 flat angles P-C4'-P energy: -87.464 tors. eta vs tors. theta energy: -198.204 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2045.678078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.678078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.577653 (E_RNA) where: Base-Base interactions energy: -1399.814 where: short stacking energy: -591.775 Base-Backbone interact. energy: -3.531 local terms energy: -653.233159 where: bonds (distance) C4'-P energy: -126.062 bonds (distance) P-C4' energy: -119.535 flat angles C4'-P-C4' energy: -138.558 flat angles P-C4'-P energy: -89.696 tors. eta vs tors. theta energy: -179.381 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1689.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.618399 (E_RNA) where: Base-Base interactions energy: -1123.260 where: short stacking energy: -474.671 Base-Backbone interact. energy: 6.123 local terms energy: -587.482059 where: bonds (distance) C4'-P energy: -120.036 bonds (distance) P-C4' energy: -119.265 flat angles C4'-P-C4' energy: -129.273 flat angles P-C4'-P energy: -88.019 tors. eta vs tors. theta energy: -130.888 Dist. restrs. and SS energy: 15.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1641.457932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.457932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.512319 (E_RNA) where: Base-Base interactions energy: -1101.793 where: short stacking energy: -453.659 Base-Backbone interact. energy: 1.900 local terms energy: -543.619117 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -114.602 flat angles C4'-P-C4' energy: -125.073 flat angles P-C4'-P energy: -87.718 tors. eta vs tors. theta energy: -117.578 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1493.763189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.763189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.159732 (E_RNA) where: Base-Base interactions energy: -966.801 where: short stacking energy: -409.520 Base-Backbone interact. energy: -0.758 local terms energy: -532.600022 where: bonds (distance) C4'-P energy: -111.757 bonds (distance) P-C4' energy: -127.922 flat angles C4'-P-C4' energy: -114.171 flat angles P-C4'-P energy: -70.359 tors. eta vs tors. theta energy: -108.391 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1314.971011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.971011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.431102 (E_RNA) where: Base-Base interactions energy: -857.393 where: short stacking energy: -386.417 Base-Backbone interact. energy: -0.580 local terms energy: -465.458106 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -107.267 flat angles C4'-P-C4' energy: -105.418 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1271.117152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.117152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.420234 (E_RNA) where: Base-Base interactions energy: -832.935 where: short stacking energy: -335.245 Base-Backbone interact. energy: 6.352 local terms energy: -450.837130 where: bonds (distance) C4'-P energy: -117.508 bonds (distance) P-C4' energy: -97.204 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2443.988332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.988332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.290519 (E_RNA) where: Base-Base interactions energy: -1674.092 where: short stacking energy: -690.639 Base-Backbone interact. energy: -5.563 local terms energy: -766.635108 where: bonds (distance) C4'-P energy: -137.065 bonds (distance) P-C4' energy: -137.321 flat angles C4'-P-C4' energy: -161.114 flat angles P-C4'-P energy: -116.845 tors. eta vs tors. theta energy: -214.289 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2294.620629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.620629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.767450 (E_RNA) where: Base-Base interactions energy: -1555.423 where: short stacking energy: -631.426 Base-Backbone interact. energy: -3.444 local terms energy: -736.900681 where: bonds (distance) C4'-P energy: -135.251 bonds (distance) P-C4' energy: -130.994 flat angles C4'-P-C4' energy: -165.182 flat angles P-C4'-P energy: -103.967 tors. eta vs tors. theta energy: -201.506 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2236.880183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.880183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.941244 (E_RNA) where: Base-Base interactions energy: -1517.791 where: short stacking energy: -651.880 Base-Backbone interact. energy: -5.276 local terms energy: -718.874731 where: bonds (distance) C4'-P energy: -125.326 bonds (distance) P-C4' energy: -141.793 flat angles C4'-P-C4' energy: -140.771 flat angles P-C4'-P energy: -115.055 tors. eta vs tors. theta energy: -195.929 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2141.744166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.744166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.251397 (E_RNA) where: Base-Base interactions energy: -1460.066 where: short stacking energy: -605.522 Base-Backbone interact. energy: -2.369 local terms energy: -680.816966 where: bonds (distance) C4'-P energy: -128.164 bonds (distance) P-C4' energy: -120.876 flat angles C4'-P-C4' energy: -146.886 flat angles P-C4'-P energy: -99.626 tors. eta vs tors. theta energy: -185.265 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1996.905113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.305737 (E_RNA) where: Base-Base interactions energy: -1396.258 where: short stacking energy: -564.555 Base-Backbone interact. energy: 0.730 local terms energy: -610.778451 where: bonds (distance) C4'-P energy: -114.625 bonds (distance) P-C4' energy: -118.599 flat angles C4'-P-C4' energy: -135.531 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -154.576 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1729.812816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.385230 (E_RNA) where: Base-Base interactions energy: -1109.336 where: short stacking energy: -486.443 Base-Backbone interact. energy: -4.054 local terms energy: -622.995393 where: bonds (distance) C4'-P energy: -125.941 bonds (distance) P-C4' energy: -127.509 flat angles C4'-P-C4' energy: -142.066 flat angles P-C4'-P energy: -77.302 tors. eta vs tors. theta energy: -150.177 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1722.831715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.831715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.984878 (E_RNA) where: Base-Base interactions energy: -1120.312 where: short stacking energy: -507.121 Base-Backbone interact. energy: -0.330 local terms energy: -605.342475 where: bonds (distance) C4'-P energy: -125.378 bonds (distance) P-C4' energy: -118.194 flat angles C4'-P-C4' energy: -130.081 flat angles P-C4'-P energy: -84.557 tors. eta vs tors. theta energy: -147.133 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1454.816855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.477440 (E_RNA) where: Base-Base interactions energy: -935.712 where: short stacking energy: -416.579 Base-Backbone interact. energy: -2.320 local terms energy: -524.445796 where: bonds (distance) C4'-P energy: -98.836 bonds (distance) P-C4' energy: -135.487 flat angles C4'-P-C4' energy: -127.449 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -94.489 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1360.597432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.597432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.196094 (E_RNA) where: Base-Base interactions energy: -881.203 where: short stacking energy: -397.470 Base-Backbone interact. energy: 0.199 local terms energy: -484.191787 where: bonds (distance) C4'-P energy: -96.966 bonds (distance) P-C4' energy: -112.668 flat angles C4'-P-C4' energy: -105.414 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -100.316 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1256.581673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.581673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.350312 (E_RNA) where: Base-Base interactions energy: -794.118 where: short stacking energy: -362.813 Base-Backbone interact. energy: 0.879 local terms energy: -482.110648 where: bonds (distance) C4'-P energy: -115.519 bonds (distance) P-C4' energy: -96.225 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -88.953 Dist. restrs. and SS energy: 18.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2426.471613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.471613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.604536 (E_RNA) where: Base-Base interactions energy: -1648.129 where: short stacking energy: -709.503 Base-Backbone interact. energy: -4.901 local terms energy: -774.574240 where: bonds (distance) C4'-P energy: -134.538 bonds (distance) P-C4' energy: -156.695 flat angles C4'-P-C4' energy: -161.055 flat angles P-C4'-P energy: -114.218 tors. eta vs tors. theta energy: -208.068 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2313.439247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.439247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.749713 (E_RNA) where: Base-Base interactions energy: -1547.632 where: short stacking energy: -665.189 Base-Backbone interact. energy: -3.339 local terms energy: -767.778845 where: bonds (distance) C4'-P energy: -145.722 bonds (distance) P-C4' energy: -133.706 flat angles C4'-P-C4' energy: -150.675 flat angles P-C4'-P energy: -128.481 tors. eta vs tors. theta energy: -209.194 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2252.432405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.432405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.416203 (E_RNA) where: Base-Base interactions energy: -1521.336 where: short stacking energy: -646.126 Base-Backbone interact. energy: -3.466 local terms energy: -731.614826 where: bonds (distance) C4'-P energy: -134.301 bonds (distance) P-C4' energy: -142.430 flat angles C4'-P-C4' energy: -144.316 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -213.287 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2108.861490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.861490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.639406 (E_RNA) where: Base-Base interactions energy: -1436.805 where: short stacking energy: -623.638 Base-Backbone interact. energy: 0.198 local terms energy: -675.032463 where: bonds (distance) C4'-P energy: -125.506 bonds (distance) P-C4' energy: -131.854 flat angles C4'-P-C4' energy: -132.880 flat angles P-C4'-P energy: -106.433 tors. eta vs tors. theta energy: -178.359 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2031.587160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.587160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.137707 (E_RNA) where: Base-Base interactions energy: -1382.109 where: short stacking energy: -575.142 Base-Backbone interact. energy: -6.429 local terms energy: -656.599261 where: bonds (distance) C4'-P energy: -113.085 bonds (distance) P-C4' energy: -134.621 flat angles C4'-P-C4' energy: -136.423 flat angles P-C4'-P energy: -97.053 tors. eta vs tors. theta energy: -175.417 Dist. restrs. and SS energy: 13.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1778.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.862603 (E_RNA) where: Base-Base interactions energy: -1186.860 where: short stacking energy: -512.813 Base-Backbone interact. energy: -0.131 local terms energy: -599.871202 where: bonds (distance) C4'-P energy: -125.072 bonds (distance) P-C4' energy: -129.515 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -74.433 tors. eta vs tors. theta energy: -137.918 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1710.429162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.429162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.605430 (E_RNA) where: Base-Base interactions energy: -1130.622 where: short stacking energy: -470.637 Base-Backbone interact. energy: 2.427 local terms energy: -584.411325 where: bonds (distance) C4'-P energy: -105.360 bonds (distance) P-C4' energy: -134.876 flat angles C4'-P-C4' energy: -124.214 flat angles P-C4'-P energy: -81.492 tors. eta vs tors. theta energy: -138.470 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1422.718245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.718245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.901623 (E_RNA) where: Base-Base interactions energy: -936.282 where: short stacking energy: -387.331 Base-Backbone interact. energy: 2.634 local terms energy: -492.254284 where: bonds (distance) C4'-P energy: -108.248 bonds (distance) P-C4' energy: -109.984 flat angles C4'-P-C4' energy: -109.368 flat angles P-C4'-P energy: -73.357 tors. eta vs tors. theta energy: -91.297 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1302.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.540051 (E_RNA) where: Base-Base interactions energy: -834.431 where: short stacking energy: -338.446 Base-Backbone interact. energy: 1.627 local terms energy: -477.735781 where: bonds (distance) C4'-P energy: -103.484 bonds (distance) P-C4' energy: -105.220 flat angles C4'-P-C4' energy: -114.876 flat angles P-C4'-P energy: -66.990 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1270.017992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.017992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.280558 (E_RNA) where: Base-Base interactions energy: -816.930 where: short stacking energy: -351.986 Base-Backbone interact. energy: 3.298 local terms energy: -469.648080 where: bonds (distance) C4'-P energy: -116.975 bonds (distance) P-C4' energy: -117.228 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -64.509 tors. eta vs tors. theta energy: -87.908 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2395.003662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.003662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.724424 (E_RNA) where: Base-Base interactions energy: -1634.882 where: short stacking energy: -697.978 Base-Backbone interact. energy: 0.969 local terms energy: -762.812005 where: bonds (distance) C4'-P energy: -145.385 bonds (distance) P-C4' energy: -135.046 flat angles C4'-P-C4' energy: -164.254 flat angles P-C4'-P energy: -103.210 tors. eta vs tors. theta energy: -214.917 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2327.874740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.874740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.451410 (E_RNA) where: Base-Base interactions energy: -1591.505 where: short stacking energy: -677.396 Base-Backbone interact. energy: 2.544 local terms energy: -742.491111 where: bonds (distance) C4'-P energy: -127.497 bonds (distance) P-C4' energy: -153.973 flat angles C4'-P-C4' energy: -144.271 flat angles P-C4'-P energy: -104.548 tors. eta vs tors. theta energy: -212.202 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2243.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.519444 (E_RNA) where: Base-Base interactions energy: -1532.712 where: short stacking energy: -636.629 Base-Backbone interact. energy: 1.928 local terms energy: -716.735005 where: bonds (distance) C4'-P energy: -144.874 bonds (distance) P-C4' energy: -129.781 flat angles C4'-P-C4' energy: -158.676 flat angles P-C4'-P energy: -83.619 tors. eta vs tors. theta energy: -199.785 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2099.554746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.554746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.167923 (E_RNA) where: Base-Base interactions energy: -1427.645 where: short stacking energy: -599.627 Base-Backbone interact. energy: -3.542 local terms energy: -669.980879 where: bonds (distance) C4'-P energy: -136.225 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -138.125 flat angles P-C4'-P energy: -88.804 tors. eta vs tors. theta energy: -170.010 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1969.052205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.052205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.825011 (E_RNA) where: Base-Base interactions energy: -1342.460 where: short stacking energy: -552.661 Base-Backbone interact. energy: -3.572 local terms energy: -632.792753 where: bonds (distance) C4'-P energy: -117.204 bonds (distance) P-C4' energy: -136.520 flat angles C4'-P-C4' energy: -126.424 flat angles P-C4'-P energy: -91.485 tors. eta vs tors. theta energy: -161.159 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1786.566985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.566985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.614711 (E_RNA) where: Base-Base interactions energy: -1196.992 where: short stacking energy: -510.864 Base-Backbone interact. energy: 2.329 local terms energy: -595.951344 where: bonds (distance) C4'-P energy: -110.710 bonds (distance) P-C4' energy: -113.266 flat angles C4'-P-C4' energy: -127.467 flat angles P-C4'-P energy: -86.925 tors. eta vs tors. theta energy: -157.583 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1651.517524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.517524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.117643 (E_RNA) where: Base-Base interactions energy: -1128.467 where: short stacking energy: -454.793 Base-Backbone interact. energy: 0.081 local terms energy: -525.731466 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -103.554 flat angles C4'-P-C4' energy: -125.175 flat angles P-C4'-P energy: -71.083 tors. eta vs tors. theta energy: -111.907 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1449.062758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.062758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.510972 (E_RNA) where: Base-Base interactions energy: -950.530 where: short stacking energy: -383.623 Base-Backbone interact. energy: 8.029 local terms energy: -511.010363 where: bonds (distance) C4'-P energy: -119.502 bonds (distance) P-C4' energy: -101.023 flat angles C4'-P-C4' energy: -119.573 flat angles P-C4'-P energy: -83.170 tors. eta vs tors. theta energy: -87.743 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1370.461074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.461074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.094909 (E_RNA) where: Base-Base interactions energy: -869.007 where: short stacking energy: -372.582 Base-Backbone interact. energy: -0.244 local terms energy: -513.843832 where: bonds (distance) C4'-P energy: -132.347 bonds (distance) P-C4' energy: -117.330 flat angles C4'-P-C4' energy: -114.051 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 12.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1250.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.385608 (E_RNA) where: Base-Base interactions energy: -787.247 where: short stacking energy: -342.715 Base-Backbone interact. energy: -4.002 local terms energy: -476.136751 where: bonds (distance) C4'-P energy: -103.989 bonds (distance) P-C4' energy: -126.562 flat angles C4'-P-C4' energy: -126.114 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 16.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2407.800426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.800426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.606456 (E_RNA) where: Base-Base interactions energy: -1634.999 where: short stacking energy: -695.555 Base-Backbone interact. energy: -3.988 local terms energy: -770.619427 where: bonds (distance) C4'-P energy: -136.526 bonds (distance) P-C4' energy: -149.840 flat angles C4'-P-C4' energy: -158.503 flat angles P-C4'-P energy: -110.708 tors. eta vs tors. theta energy: -215.043 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2333.805312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.805312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.321442 (E_RNA) where: Base-Base interactions energy: -1590.047 where: short stacking energy: -667.503 Base-Backbone interact. energy: -4.911 local terms energy: -744.362965 where: bonds (distance) C4'-P energy: -128.726 bonds (distance) P-C4' energy: -134.628 flat angles C4'-P-C4' energy: -166.670 flat angles P-C4'-P energy: -101.927 tors. eta vs tors. theta energy: -212.412 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2241.802130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.802130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.466199 (E_RNA) where: Base-Base interactions energy: -1535.104 where: short stacking energy: -654.329 Base-Backbone interact. energy: -0.657 local terms energy: -710.705713 where: bonds (distance) C4'-P energy: -128.986 bonds (distance) P-C4' energy: -140.659 flat angles C4'-P-C4' energy: -152.972 flat angles P-C4'-P energy: -88.894 tors. eta vs tors. theta energy: -199.195 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2110.668915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.668915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.595691 (E_RNA) where: Base-Base interactions energy: -1466.612 where: short stacking energy: -637.072 Base-Backbone interact. energy: -2.428 local terms energy: -643.555402 where: bonds (distance) C4'-P energy: -122.745 bonds (distance) P-C4' energy: -128.594 flat angles C4'-P-C4' energy: -142.398 flat angles P-C4'-P energy: -79.792 tors. eta vs tors. theta energy: -170.027 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1972.820024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.820024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.324350 (E_RNA) where: Base-Base interactions energy: -1319.806 where: short stacking energy: -558.508 Base-Backbone interact. energy: -1.748 local terms energy: -660.770255 where: bonds (distance) C4'-P energy: -116.842 bonds (distance) P-C4' energy: -145.267 flat angles C4'-P-C4' energy: -144.344 flat angles P-C4'-P energy: -97.753 tors. eta vs tors. theta energy: -156.565 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1789.707709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.707709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.979549 (E_RNA) where: Base-Base interactions energy: -1187.190 where: short stacking energy: -512.226 Base-Backbone interact. energy: 1.384 local terms energy: -608.174023 where: bonds (distance) C4'-P energy: -109.269 bonds (distance) P-C4' energy: -134.285 flat angles C4'-P-C4' energy: -136.739 flat angles P-C4'-P energy: -87.098 tors. eta vs tors. theta energy: -140.783 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1640.666509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.666509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.954085 (E_RNA) where: Base-Base interactions energy: -1076.747 where: short stacking energy: -435.039 Base-Backbone interact. energy: -3.461 local terms energy: -562.745933 where: bonds (distance) C4'-P energy: -119.948 bonds (distance) P-C4' energy: -113.412 flat angles C4'-P-C4' energy: -134.555 flat angles P-C4'-P energy: -75.305 tors. eta vs tors. theta energy: -119.526 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1445.116900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.116900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.097615 (E_RNA) where: Base-Base interactions energy: -925.135 where: short stacking energy: -396.735 Base-Backbone interact. energy: -2.785 local terms energy: -525.177650 where: bonds (distance) C4'-P energy: -110.384 bonds (distance) P-C4' energy: -112.473 flat angles C4'-P-C4' energy: -124.116 flat angles P-C4'-P energy: -71.105 tors. eta vs tors. theta energy: -107.100 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1339.929551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.929551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.984839 (E_RNA) where: Base-Base interactions energy: -853.610 where: short stacking energy: -369.986 Base-Backbone interact. energy: 4.688 local terms energy: -505.063486 where: bonds (distance) C4'-P energy: -102.847 bonds (distance) P-C4' energy: -121.682 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -65.830 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1248.834832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.834832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.626629 (E_RNA) where: Base-Base interactions energy: -818.010 where: short stacking energy: -360.349 Base-Backbone interact. energy: -2.314 local terms energy: -445.302140 where: bonds (distance) C4'-P energy: -115.643 bonds (distance) P-C4' energy: -98.762 flat angles C4'-P-C4' energy: -96.419 flat angles P-C4'-P energy: -66.973 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 16.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2396.455870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.455870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.181745 (E_RNA) where: Base-Base interactions energy: -1647.285 where: short stacking energy: -693.061 Base-Backbone interact. energy: -3.740 local terms energy: -749.157297 where: bonds (distance) C4'-P energy: -134.683 bonds (distance) P-C4' energy: -142.901 flat angles C4'-P-C4' energy: -151.194 flat angles P-C4'-P energy: -99.053 tors. eta vs tors. theta energy: -221.326 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2317.082295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.082295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.105181 (E_RNA) where: Base-Base interactions energy: -1587.908 where: short stacking energy: -680.883 Base-Backbone interact. energy: 1.378 local terms energy: -736.575392 where: bonds (distance) C4'-P energy: -116.097 bonds (distance) P-C4' energy: -138.713 flat angles C4'-P-C4' energy: -157.087 flat angles P-C4'-P energy: -115.021 tors. eta vs tors. theta energy: -209.657 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2257.234021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.234021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.920516 (E_RNA) where: Base-Base interactions energy: -1550.321 where: short stacking energy: -649.765 Base-Backbone interact. energy: 3.281 local terms energy: -713.880135 where: bonds (distance) C4'-P energy: -121.989 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -147.062 flat angles P-C4'-P energy: -108.716 tors. eta vs tors. theta energy: -202.536 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2111.652665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.652665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.551546 (E_RNA) where: Base-Base interactions energy: -1437.305 where: short stacking energy: -576.689 Base-Backbone interact. energy: -3.525 local terms energy: -672.721281 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -119.677 flat angles C4'-P-C4' energy: -150.513 flat angles P-C4'-P energy: -83.144 tors. eta vs tors. theta energy: -186.023 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1926.890802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.890802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.083029 (E_RNA) where: Base-Base interactions energy: -1323.211 where: short stacking energy: -514.217 Base-Backbone interact. energy: -0.958 local terms energy: -614.914241 where: bonds (distance) C4'-P energy: -132.387 bonds (distance) P-C4' energy: -131.751 flat angles C4'-P-C4' energy: -134.227 flat angles P-C4'-P energy: -78.265 tors. eta vs tors. theta energy: -138.285 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1796.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.835761 (E_RNA) where: Base-Base interactions energy: -1197.631 where: short stacking energy: -521.216 Base-Backbone interact. energy: -0.923 local terms energy: -600.281537 where: bonds (distance) C4'-P energy: -105.994 bonds (distance) P-C4' energy: -124.762 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -75.229 tors. eta vs tors. theta energy: -151.310 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1626.156240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.156240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.723488 (E_RNA) where: Base-Base interactions energy: -1028.850 where: short stacking energy: -459.188 Base-Backbone interact. energy: -3.639 local terms energy: -596.234525 where: bonds (distance) C4'-P energy: -118.306 bonds (distance) P-C4' energy: -133.250 flat angles C4'-P-C4' energy: -136.620 flat angles P-C4'-P energy: -85.561 tors. eta vs tors. theta energy: -122.497 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1468.359540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.359540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.787565 (E_RNA) where: Base-Base interactions energy: -964.637 where: short stacking energy: -443.464 Base-Backbone interact. energy: -2.932 local terms energy: -514.218272 where: bonds (distance) C4'-P energy: -77.155 bonds (distance) P-C4' energy: -110.318 flat angles C4'-P-C4' energy: -134.239 flat angles P-C4'-P energy: -86.706 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1345.164924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.164924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.637814 (E_RNA) where: Base-Base interactions energy: -829.440 where: short stacking energy: -359.900 Base-Backbone interact. energy: -4.706 local terms energy: -526.491767 where: bonds (distance) C4'-P energy: -129.446 bonds (distance) P-C4' energy: -128.596 flat angles C4'-P-C4' energy: -124.059 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -78.475 Dist. restrs. and SS energy: 15.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1262.852587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.852587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.843324 (E_RNA) where: Base-Base interactions energy: -785.760 where: short stacking energy: -348.681 Base-Backbone interact. energy: -0.934 local terms energy: -492.150066 where: bonds (distance) C4'-P energy: -116.111 bonds (distance) P-C4' energy: -133.730 flat angles C4'-P-C4' energy: -88.706 flat angles P-C4'-P energy: -70.508 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2397.014335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.014335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.834159 (E_RNA) where: Base-Base interactions energy: -1640.997 where: short stacking energy: -711.750 Base-Backbone interact. energy: -3.917 local terms energy: -753.919341 where: bonds (distance) C4'-P energy: -144.309 bonds (distance) P-C4' energy: -132.162 flat angles C4'-P-C4' energy: -154.600 flat angles P-C4'-P energy: -105.939 tors. eta vs tors. theta energy: -216.910 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2351.293424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.293424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.019279 (E_RNA) where: Base-Base interactions energy: -1595.868 where: short stacking energy: -697.158 Base-Backbone interact. energy: -4.279 local terms energy: -756.872037 where: bonds (distance) C4'-P energy: -134.420 bonds (distance) P-C4' energy: -140.345 flat angles C4'-P-C4' energy: -149.776 flat angles P-C4'-P energy: -117.730 tors. eta vs tors. theta energy: -214.602 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2256.835653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.834187 (E_RNA) where: Base-Base interactions energy: -1522.798 where: short stacking energy: -659.005 Base-Backbone interact. energy: -4.920 local terms energy: -733.116508 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -134.240 flat angles C4'-P-C4' energy: -150.220 flat angles P-C4'-P energy: -102.889 tors. eta vs tors. theta energy: -213.087 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2130.216519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.216519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.881877 (E_RNA) where: Base-Base interactions energy: -1473.956 where: short stacking energy: -598.906 Base-Backbone interact. energy: -5.948 local terms energy: -651.977957 where: bonds (distance) C4'-P energy: -113.753 bonds (distance) P-C4' energy: -125.202 flat angles C4'-P-C4' energy: -147.115 flat angles P-C4'-P energy: -79.170 tors. eta vs tors. theta energy: -186.737 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1977.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.277228 (E_RNA) where: Base-Base interactions energy: -1348.922 where: short stacking energy: -545.698 Base-Backbone interact. energy: 0.614 local terms energy: -637.969004 where: bonds (distance) C4'-P energy: -125.780 bonds (distance) P-C4' energy: -127.648 flat angles C4'-P-C4' energy: -136.080 flat angles P-C4'-P energy: -82.739 tors. eta vs tors. theta energy: -165.722 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1734.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.729879 (E_RNA) where: Base-Base interactions energy: -1176.771 where: short stacking energy: -524.873 Base-Backbone interact. energy: -2.703 local terms energy: -558.256438 where: bonds (distance) C4'-P energy: -111.089 bonds (distance) P-C4' energy: -107.944 flat angles C4'-P-C4' energy: -125.054 flat angles P-C4'-P energy: -82.072 tors. eta vs tors. theta energy: -132.098 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1619.294000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.294000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.048850 (E_RNA) where: Base-Base interactions energy: -1060.502 where: short stacking energy: -443.694 Base-Backbone interact. energy: -1.032 local terms energy: -559.514969 where: bonds (distance) C4'-P energy: -116.941 bonds (distance) P-C4' energy: -120.000 flat angles C4'-P-C4' energy: -119.755 flat angles P-C4'-P energy: -91.355 tors. eta vs tors. theta energy: -111.464 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1453.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.102407 (E_RNA) where: Base-Base interactions energy: -952.717 where: short stacking energy: -425.197 Base-Backbone interact. energy: 0.526 local terms energy: -511.911753 where: bonds (distance) C4'-P energy: -116.316 bonds (distance) P-C4' energy: -119.085 flat angles C4'-P-C4' energy: -117.266 flat angles P-C4'-P energy: -67.440 tors. eta vs tors. theta energy: -91.804 Dist. restrs. and SS energy: 10.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1313.631532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.631532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.442618 (E_RNA) where: Base-Base interactions energy: -839.555 where: short stacking energy: -327.161 Base-Backbone interact. energy: -2.499 local terms energy: -479.388383 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -97.922 flat angles C4'-P-C4' energy: -103.161 flat angles P-C4'-P energy: -63.398 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1257.954747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.954747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.459314 (E_RNA) where: Base-Base interactions energy: -825.753 where: short stacking energy: -362.761 Base-Backbone interact. energy: 2.563 local terms energy: -447.269332 where: bonds (distance) C4'-P energy: -103.904 bonds (distance) P-C4' energy: -105.220 flat angles C4'-P-C4' energy: -105.287 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: 12.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2375.743952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.743952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.150520 (E_RNA) where: Base-Base interactions energy: -1614.118 where: short stacking energy: -686.202 Base-Backbone interact. energy: -7.299 local terms energy: -759.733388 where: bonds (distance) C4'-P energy: -138.999 bonds (distance) P-C4' energy: -136.811 flat angles C4'-P-C4' energy: -165.340 flat angles P-C4'-P energy: -109.674 tors. eta vs tors. theta energy: -208.910 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2351.593634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.593634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.691794 (E_RNA) where: Base-Base interactions energy: -1630.735 where: short stacking energy: -675.785 Base-Backbone interact. energy: -3.492 local terms energy: -719.464552 where: bonds (distance) C4'-P energy: -127.816 bonds (distance) P-C4' energy: -137.297 flat angles C4'-P-C4' energy: -154.622 flat angles P-C4'-P energy: -95.498 tors. eta vs tors. theta energy: -204.231 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2216.425704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.425704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.242568 (E_RNA) where: Base-Base interactions energy: -1523.473 where: short stacking energy: -649.925 Base-Backbone interact. energy: -0.955 local terms energy: -695.814637 where: bonds (distance) C4'-P energy: -133.199 bonds (distance) P-C4' energy: -118.538 flat angles C4'-P-C4' energy: -151.358 flat angles P-C4'-P energy: -88.564 tors. eta vs tors. theta energy: -204.156 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2136.940533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.940533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.470320 (E_RNA) where: Base-Base interactions energy: -1470.552 where: short stacking energy: -614.473 Base-Backbone interact. energy: -4.703 local terms energy: -663.215914 where: bonds (distance) C4'-P energy: -122.397 bonds (distance) P-C4' energy: -130.684 flat angles C4'-P-C4' energy: -132.320 flat angles P-C4'-P energy: -86.184 tors. eta vs tors. theta energy: -191.631 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1994.353862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.353862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.759933 (E_RNA) where: Base-Base interactions energy: -1359.477 where: short stacking energy: -561.267 Base-Backbone interact. energy: -4.256 local terms energy: -644.026325 where: bonds (distance) C4'-P energy: -120.998 bonds (distance) P-C4' energy: -127.618 flat angles C4'-P-C4' energy: -135.530 flat angles P-C4'-P energy: -94.503 tors. eta vs tors. theta energy: -165.377 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1734.274828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.274828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.610617 (E_RNA) where: Base-Base interactions energy: -1152.249 where: short stacking energy: -489.322 Base-Backbone interact. energy: -3.298 local terms energy: -584.063446 where: bonds (distance) C4'-P energy: -115.702 bonds (distance) P-C4' energy: -129.933 flat angles C4'-P-C4' energy: -129.921 flat angles P-C4'-P energy: -83.300 tors. eta vs tors. theta energy: -125.207 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1617.318831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.318831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.468652 (E_RNA) where: Base-Base interactions energy: -1061.236 where: short stacking energy: -440.687 Base-Backbone interact. energy: -1.197 local terms energy: -557.035836 where: bonds (distance) C4'-P energy: -124.896 bonds (distance) P-C4' energy: -105.490 flat angles C4'-P-C4' energy: -132.525 flat angles P-C4'-P energy: -69.750 tors. eta vs tors. theta energy: -124.375 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1459.350297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.350297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.234325 (E_RNA) where: Base-Base interactions energy: -955.849 where: short stacking energy: -425.506 Base-Backbone interact. energy: -0.449 local terms energy: -511.936916 where: bonds (distance) C4'-P energy: -112.180 bonds (distance) P-C4' energy: -112.129 flat angles C4'-P-C4' energy: -116.992 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -110.695 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1379.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.537067 (E_RNA) where: Base-Base interactions energy: -901.586 where: short stacking energy: -384.100 Base-Backbone interact. energy: -3.483 local terms energy: -479.468376 where: bonds (distance) C4'-P energy: -105.539 bonds (distance) P-C4' energy: -103.974 flat angles C4'-P-C4' energy: -104.575 flat angles P-C4'-P energy: -69.901 tors. eta vs tors. theta energy: -95.479 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1348.738668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.738668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.441469 (E_RNA) where: Base-Base interactions energy: -902.334 where: short stacking energy: -357.388 Base-Backbone interact. energy: 2.127 local terms energy: -455.234088 where: bonds (distance) C4'-P energy: -108.702 bonds (distance) P-C4' energy: -104.301 flat angles C4'-P-C4' energy: -104.731 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2384.486981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.486981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.006521 (E_RNA) where: Base-Base interactions energy: -1633.492 where: short stacking energy: -668.645 Base-Backbone interact. energy: -7.370 local terms energy: -749.145216 where: bonds (distance) C4'-P energy: -132.521 bonds (distance) P-C4' energy: -142.677 flat angles C4'-P-C4' energy: -153.768 flat angles P-C4'-P energy: -111.467 tors. eta vs tors. theta energy: -208.713 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2348.016319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.016319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.949426 (E_RNA) where: Base-Base interactions energy: -1633.650 where: short stacking energy: -692.688 Base-Backbone interact. energy: 0.153 local terms energy: -717.452363 where: bonds (distance) C4'-P energy: -117.562 bonds (distance) P-C4' energy: -135.486 flat angles C4'-P-C4' energy: -146.313 flat angles P-C4'-P energy: -100.113 tors. eta vs tors. theta energy: -217.978 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2249.133546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.133546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.234294 (E_RNA) where: Base-Base interactions energy: -1541.383 where: short stacking energy: -662.598 Base-Backbone interact. energy: -4.187 local terms energy: -707.663680 where: bonds (distance) C4'-P energy: -133.923 bonds (distance) P-C4' energy: -116.193 flat angles C4'-P-C4' energy: -152.336 flat angles P-C4'-P energy: -98.864 tors. eta vs tors. theta energy: -206.348 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2122.178950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.178950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.112277 (E_RNA) where: Base-Base interactions energy: -1466.224 where: short stacking energy: -621.312 Base-Backbone interact. energy: -2.672 local terms energy: -655.216556 where: bonds (distance) C4'-P energy: -121.992 bonds (distance) P-C4' energy: -126.164 flat angles C4'-P-C4' energy: -137.063 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -177.948 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1995.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.117580 (E_RNA) where: Base-Base interactions energy: -1339.826 where: short stacking energy: -581.254 Base-Backbone interact. energy: -0.515 local terms energy: -662.776622 where: bonds (distance) C4'-P energy: -111.591 bonds (distance) P-C4' energy: -138.137 flat angles C4'-P-C4' energy: -153.110 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -172.029 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1743.378860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.378860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.141901 (E_RNA) where: Base-Base interactions energy: -1186.108 where: short stacking energy: -470.589 Base-Backbone interact. energy: -2.161 local terms energy: -556.873601 where: bonds (distance) C4'-P energy: -96.574 bonds (distance) P-C4' energy: -114.345 flat angles C4'-P-C4' energy: -133.558 flat angles P-C4'-P energy: -90.735 tors. eta vs tors. theta energy: -121.661 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1607.675208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.675208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.557131 (E_RNA) where: Base-Base interactions energy: -1061.738 where: short stacking energy: -434.259 Base-Backbone interact. energy: -1.788 local terms energy: -547.031108 where: bonds (distance) C4'-P energy: -128.287 bonds (distance) P-C4' energy: -119.375 flat angles C4'-P-C4' energy: -130.145 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1462.303481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.303481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.697096 (E_RNA) where: Base-Base interactions energy: -940.387 where: short stacking energy: -404.965 Base-Backbone interact. energy: -0.206 local terms energy: -526.104096 where: bonds (distance) C4'-P energy: -94.001 bonds (distance) P-C4' energy: -126.691 flat angles C4'-P-C4' energy: -130.230 flat angles P-C4'-P energy: -81.688 tors. eta vs tors. theta energy: -93.494 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1437.165045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.165045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.036263 (E_RNA) where: Base-Base interactions energy: -979.774 where: short stacking energy: -406.634 Base-Backbone interact. energy: 0.336 local terms energy: -464.598475 where: bonds (distance) C4'-P energy: -94.987 bonds (distance) P-C4' energy: -106.431 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -78.660 tors. eta vs tors. theta energy: -89.180 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1316.842291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.842291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.144866 (E_RNA) where: Base-Base interactions energy: -856.697 where: short stacking energy: -365.857 Base-Backbone interact. energy: 1.778 local terms energy: -477.225372 where: bonds (distance) C4'-P energy: -107.808 bonds (distance) P-C4' energy: -124.336 flat angles C4'-P-C4' energy: -112.480 flat angles P-C4'-P energy: -74.522 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 15.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2449.964405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.964405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.255071 (E_RNA) where: Base-Base interactions energy: -1674.573 where: short stacking energy: -726.640 Base-Backbone interact. energy: 1.386 local terms energy: -779.067694 where: bonds (distance) C4'-P energy: -148.625 bonds (distance) P-C4' energy: -155.296 flat angles C4'-P-C4' energy: -144.196 flat angles P-C4'-P energy: -106.791 tors. eta vs tors. theta energy: -224.160 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2325.955905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.955905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.370350 (E_RNA) where: Base-Base interactions energy: -1566.552 where: short stacking energy: -646.716 Base-Backbone interact. energy: -4.190 local terms energy: -761.628627 where: bonds (distance) C4'-P energy: -140.594 bonds (distance) P-C4' energy: -130.971 flat angles C4'-P-C4' energy: -153.918 flat angles P-C4'-P energy: -113.531 tors. eta vs tors. theta energy: -222.616 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2221.932517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.932517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.999305 (E_RNA) where: Base-Base interactions energy: -1502.063 where: short stacking energy: -652.520 Base-Backbone interact. energy: -4.376 local terms energy: -719.560737 where: bonds (distance) C4'-P energy: -139.360 bonds (distance) P-C4' energy: -134.095 flat angles C4'-P-C4' energy: -158.035 flat angles P-C4'-P energy: -82.558 tors. eta vs tors. theta energy: -205.512 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2132.576782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.576782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.495084 (E_RNA) where: Base-Base interactions energy: -1466.831 where: short stacking energy: -621.509 Base-Backbone interact. energy: -2.898 local terms energy: -664.766191 where: bonds (distance) C4'-P energy: -114.768 bonds (distance) P-C4' energy: -131.127 flat angles C4'-P-C4' energy: -149.956 flat angles P-C4'-P energy: -75.262 tors. eta vs tors. theta energy: -193.653 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1978.713842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.713842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.462747 (E_RNA) where: Base-Base interactions energy: -1344.415 where: short stacking energy: -580.833 Base-Backbone interact. energy: 0.093 local terms energy: -644.141235 where: bonds (distance) C4'-P energy: -121.820 bonds (distance) P-C4' energy: -122.877 flat angles C4'-P-C4' energy: -138.164 flat angles P-C4'-P energy: -87.239 tors. eta vs tors. theta energy: -174.042 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1791.075713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.075713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.622397 (E_RNA) where: Base-Base interactions energy: -1200.324 where: short stacking energy: -510.045 Base-Backbone interact. energy: 0.494 local terms energy: -592.792106 where: bonds (distance) C4'-P energy: -100.771 bonds (distance) P-C4' energy: -126.550 flat angles C4'-P-C4' energy: -139.874 flat angles P-C4'-P energy: -84.107 tors. eta vs tors. theta energy: -141.490 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1612.297152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.297152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.202081 (E_RNA) where: Base-Base interactions energy: -1052.189 where: short stacking energy: -437.421 Base-Backbone interact. energy: -3.084 local terms energy: -559.929757 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -128.858 flat angles C4'-P-C4' energy: -134.276 flat angles P-C4'-P energy: -73.533 tors. eta vs tors. theta energy: -110.365 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1437.451889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.451889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.611083 (E_RNA) where: Base-Base interactions energy: -934.924 where: short stacking energy: -401.967 Base-Backbone interact. energy: 2.373 local terms energy: -516.059633 where: bonds (distance) C4'-P energy: -116.527 bonds (distance) P-C4' energy: -96.881 flat angles C4'-P-C4' energy: -125.229 flat angles P-C4'-P energy: -79.097 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1426.356249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.356249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.874454 (E_RNA) where: Base-Base interactions energy: -967.899 where: short stacking energy: -380.973 Base-Backbone interact. energy: -0.306 local terms energy: -462.669895 where: bonds (distance) C4'-P energy: -107.929 bonds (distance) P-C4' energy: -115.320 flat angles C4'-P-C4' energy: -117.782 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1281.735776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.735776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.315906 (E_RNA) where: Base-Base interactions energy: -833.287 where: short stacking energy: -359.900 Base-Backbone interact. energy: 6.354 local terms energy: -465.382491 where: bonds (distance) C4'-P energy: -115.559 bonds (distance) P-C4' energy: -122.947 flat angles C4'-P-C4' energy: -96.066 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2402.237365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.237365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.189797 (E_RNA) where: Base-Base interactions energy: -1648.434 where: short stacking energy: -704.639 Base-Backbone interact. energy: -1.479 local terms energy: -754.276431 where: bonds (distance) C4'-P energy: -117.299 bonds (distance) P-C4' energy: -130.280 flat angles C4'-P-C4' energy: -159.734 flat angles P-C4'-P energy: -124.152 tors. eta vs tors. theta energy: -222.812 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2332.367319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.367319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.072677 (E_RNA) where: Base-Base interactions energy: -1578.947 where: short stacking energy: -665.711 Base-Backbone interact. energy: -4.712 local terms energy: -751.414544 where: bonds (distance) C4'-P energy: -133.781 bonds (distance) P-C4' energy: -157.233 flat angles C4'-P-C4' energy: -147.474 flat angles P-C4'-P energy: -105.891 tors. eta vs tors. theta energy: -207.036 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2192.013540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.013540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.149831 (E_RNA) where: Base-Base interactions energy: -1509.793 where: short stacking energy: -668.638 Base-Backbone interact. energy: -3.346 local terms energy: -684.011249 where: bonds (distance) C4'-P energy: -113.539 bonds (distance) P-C4' energy: -125.859 flat angles C4'-P-C4' energy: -145.925 flat angles P-C4'-P energy: -95.027 tors. eta vs tors. theta energy: -203.662 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2106.515918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.515918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.341430 (E_RNA) where: Base-Base interactions energy: -1459.065 where: short stacking energy: -620.155 Base-Backbone interact. energy: -1.222 local terms energy: -649.054647 where: bonds (distance) C4'-P energy: -122.884 bonds (distance) P-C4' energy: -127.328 flat angles C4'-P-C4' energy: -150.189 flat angles P-C4'-P energy: -75.209 tors. eta vs tors. theta energy: -173.443 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1987.535818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.535818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.612570 (E_RNA) where: Base-Base interactions energy: -1346.323 where: short stacking energy: -578.736 Base-Backbone interact. energy: -5.180 local terms energy: -650.109029 where: bonds (distance) C4'-P energy: -100.756 bonds (distance) P-C4' energy: -135.375 flat angles C4'-P-C4' energy: -140.371 flat angles P-C4'-P energy: -96.947 tors. eta vs tors. theta energy: -176.659 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1802.067889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.067889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.233914 (E_RNA) where: Base-Base interactions energy: -1204.336 where: short stacking energy: -505.696 Base-Backbone interact. energy: -0.610 local terms energy: -599.287677 where: bonds (distance) C4'-P energy: -119.931 bonds (distance) P-C4' energy: -118.042 flat angles C4'-P-C4' energy: -139.333 flat angles P-C4'-P energy: -93.759 tors. eta vs tors. theta energy: -128.223 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1585.434877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.434877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.685467 (E_RNA) where: Base-Base interactions energy: -1048.969 where: short stacking energy: -460.326 Base-Backbone interact. energy: 0.032 local terms energy: -539.748154 where: bonds (distance) C4'-P energy: -112.113 bonds (distance) P-C4' energy: -109.347 flat angles C4'-P-C4' energy: -126.906 flat angles P-C4'-P energy: -74.561 tors. eta vs tors. theta energy: -116.822 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1533.389497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.389497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.241597 (E_RNA) where: Base-Base interactions energy: -1011.635 where: short stacking energy: -447.623 Base-Backbone interact. energy: 0.313 local terms energy: -525.920201 where: bonds (distance) C4'-P energy: -107.820 bonds (distance) P-C4' energy: -113.240 flat angles C4'-P-C4' energy: -134.598 flat angles P-C4'-P energy: -68.316 tors. eta vs tors. theta energy: -101.947 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1377.493729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.493729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.688916 (E_RNA) where: Base-Base interactions energy: -923.507 where: short stacking energy: -394.644 Base-Backbone interact. energy: 0.903 local terms energy: -463.085598 where: bonds (distance) C4'-P energy: -99.547 bonds (distance) P-C4' energy: -107.395 flat angles C4'-P-C4' energy: -108.451 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -95.530 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1247.751482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.751482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.231473 (E_RNA) where: Base-Base interactions energy: -821.071 where: short stacking energy: -337.588 Base-Backbone interact. energy: 7.293 local terms energy: -448.453642 where: bonds (distance) C4'-P energy: -111.295 bonds (distance) P-C4' energy: -126.366 flat angles C4'-P-C4' energy: -101.723 flat angles P-C4'-P energy: -62.643 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 14.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2397.885481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.885481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.130512 (E_RNA) where: Base-Base interactions energy: -1642.314 where: short stacking energy: -688.805 Base-Backbone interact. energy: 5.445 local terms energy: -763.261544 where: bonds (distance) C4'-P energy: -151.382 bonds (distance) P-C4' energy: -147.232 flat angles C4'-P-C4' energy: -152.390 flat angles P-C4'-P energy: -104.563 tors. eta vs tors. theta energy: -207.695 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2326.501394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.501394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.038172 (E_RNA) where: Base-Base interactions energy: -1596.734 where: short stacking energy: -669.603 Base-Backbone interact. energy: -2.266 local terms energy: -732.037887 where: bonds (distance) C4'-P energy: -141.115 bonds (distance) P-C4' energy: -135.766 flat angles C4'-P-C4' energy: -149.492 flat angles P-C4'-P energy: -102.089 tors. eta vs tors. theta energy: -203.576 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2218.267405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.267405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.590427 (E_RNA) where: Base-Base interactions energy: -1527.765 where: short stacking energy: -669.910 Base-Backbone interact. energy: 3.369 local terms energy: -698.194538 where: bonds (distance) C4'-P energy: -134.606 bonds (distance) P-C4' energy: -129.232 flat angles C4'-P-C4' energy: -159.095 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -197.485 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2075.916726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.916726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.000229 (E_RNA) where: Base-Base interactions energy: -1429.415 where: short stacking energy: -597.979 Base-Backbone interact. energy: 2.185 local terms energy: -651.770084 where: bonds (distance) C4'-P energy: -119.544 bonds (distance) P-C4' energy: -121.256 flat angles C4'-P-C4' energy: -154.554 flat angles P-C4'-P energy: -84.648 tors. eta vs tors. theta energy: -171.769 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1923.919791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.919791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.691088 (E_RNA) where: Base-Base interactions energy: -1308.787 where: short stacking energy: -531.837 Base-Backbone interact. energy: -4.612 local terms energy: -623.292258 where: bonds (distance) C4'-P energy: -120.895 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -138.672 flat angles P-C4'-P energy: -77.467 tors. eta vs tors. theta energy: -154.251 Dist. restrs. and SS energy: 12.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1790.011397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.011397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.692929 (E_RNA) where: Base-Base interactions energy: -1189.358 where: short stacking energy: -525.093 Base-Backbone interact. energy: 2.728 local terms energy: -605.063347 where: bonds (distance) C4'-P energy: -119.255 bonds (distance) P-C4' energy: -123.560 flat angles C4'-P-C4' energy: -119.629 flat angles P-C4'-P energy: -91.786 tors. eta vs tors. theta energy: -150.833 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1617.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.512275 (E_RNA) where: Base-Base interactions energy: -1036.438 where: short stacking energy: -485.508 Base-Backbone interact. energy: -1.926 local terms energy: -582.148741 where: bonds (distance) C4'-P energy: -117.798 bonds (distance) P-C4' energy: -134.714 flat angles C4'-P-C4' energy: -127.797 flat angles P-C4'-P energy: -80.634 tors. eta vs tors. theta energy: -121.206 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1509.430640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.430640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.272782 (E_RNA) where: Base-Base interactions energy: -1005.971 where: short stacking energy: -414.242 Base-Backbone interact. energy: -0.156 local terms energy: -508.146307 where: bonds (distance) C4'-P energy: -104.577 bonds (distance) P-C4' energy: -118.842 flat angles C4'-P-C4' energy: -104.546 flat angles P-C4'-P energy: -74.063 tors. eta vs tors. theta energy: -106.119 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1371.061800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.423235 (E_RNA) where: Base-Base interactions energy: -877.661 where: short stacking energy: -399.493 Base-Backbone interact. energy: 12.339 local terms energy: -517.101004 where: bonds (distance) C4'-P energy: -103.944 bonds (distance) P-C4' energy: -128.342 flat angles C4'-P-C4' energy: -103.549 flat angles P-C4'-P energy: -85.174 tors. eta vs tors. theta energy: -96.092 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1199.913615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.913615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.158168 (E_RNA) where: Base-Base interactions energy: -791.055 where: short stacking energy: -340.651 Base-Backbone interact. energy: 12.607 local terms energy: -444.710546 where: bonds (distance) C4'-P energy: -81.797 bonds (distance) P-C4' energy: -119.648 flat angles C4'-P-C4' energy: -124.715 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 23.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2441.318574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.318574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.363381 (E_RNA) where: Base-Base interactions energy: -1669.071 where: short stacking energy: -719.958 Base-Backbone interact. energy: -4.462 local terms energy: -769.830198 where: bonds (distance) C4'-P energy: -147.895 bonds (distance) P-C4' energy: -139.965 flat angles C4'-P-C4' energy: -160.042 flat angles P-C4'-P energy: -104.438 tors. eta vs tors. theta energy: -217.490 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2316.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.900231 (E_RNA) where: Base-Base interactions energy: -1584.830 where: short stacking energy: -673.181 Base-Backbone interact. energy: -5.219 local terms energy: -737.851375 where: bonds (distance) C4'-P energy: -138.941 bonds (distance) P-C4' energy: -139.472 flat angles C4'-P-C4' energy: -144.436 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -219.243 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2205.586224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.586224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.810319 (E_RNA) where: Base-Base interactions energy: -1475.325 where: short stacking energy: -633.508 Base-Backbone interact. energy: -4.299 local terms energy: -730.186598 where: bonds (distance) C4'-P energy: -138.132 bonds (distance) P-C4' energy: -136.669 flat angles C4'-P-C4' energy: -149.684 flat angles P-C4'-P energy: -99.123 tors. eta vs tors. theta energy: -206.578 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2137.584682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.584682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.376158 (E_RNA) where: Base-Base interactions energy: -1480.815 where: short stacking energy: -596.877 Base-Backbone interact. energy: 1.244 local terms energy: -659.804805 where: bonds (distance) C4'-P energy: -115.237 bonds (distance) P-C4' energy: -136.445 flat angles C4'-P-C4' energy: -139.640 flat angles P-C4'-P energy: -98.664 tors. eta vs tors. theta energy: -169.818 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1885.747679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.747679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.503460 (E_RNA) where: Base-Base interactions energy: -1275.354 where: short stacking energy: -559.853 Base-Backbone interact. energy: -3.854 local terms energy: -619.296180 where: bonds (distance) C4'-P energy: -120.515 bonds (distance) P-C4' energy: -116.015 flat angles C4'-P-C4' energy: -132.661 flat angles P-C4'-P energy: -91.595 tors. eta vs tors. theta energy: -158.510 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1819.187809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.187809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.853216 (E_RNA) where: Base-Base interactions energy: -1202.257 where: short stacking energy: -516.729 Base-Backbone interact. energy: 3.180 local terms energy: -621.776256 where: bonds (distance) C4'-P energy: -122.073 bonds (distance) P-C4' energy: -128.155 flat angles C4'-P-C4' energy: -128.675 flat angles P-C4'-P energy: -81.440 tors. eta vs tors. theta energy: -161.434 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1665.285507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.285507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.368057 (E_RNA) where: Base-Base interactions energy: -1104.942 where: short stacking energy: -470.772 Base-Backbone interact. energy: -1.141 local terms energy: -561.285680 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -107.787 flat angles C4'-P-C4' energy: -136.182 flat angles P-C4'-P energy: -85.899 tors. eta vs tors. theta energy: -117.406 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1547.543618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.543618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.695468 (E_RNA) where: Base-Base interactions energy: -1036.129 where: short stacking energy: -442.770 Base-Backbone interact. energy: 2.848 local terms energy: -518.414553 where: bonds (distance) C4'-P energy: -110.739 bonds (distance) P-C4' energy: -99.910 flat angles C4'-P-C4' energy: -128.568 flat angles P-C4'-P energy: -69.103 tors. eta vs tors. theta energy: -110.096 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1359.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.408099 (E_RNA) where: Base-Base interactions energy: -889.692 where: short stacking energy: -382.291 Base-Backbone interact. energy: 2.781 local terms energy: -479.497670 where: bonds (distance) C4'-P energy: -95.647 bonds (distance) P-C4' energy: -117.102 flat angles C4'-P-C4' energy: -115.201 flat angles P-C4'-P energy: -59.241 tors. eta vs tors. theta energy: -92.307 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1190.560667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.560667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.336524 (E_RNA) where: Base-Base interactions energy: -772.358 where: short stacking energy: -338.062 Base-Backbone interact. energy: -3.314 local terms energy: -439.664818 where: bonds (distance) C4'-P energy: -113.392 bonds (distance) P-C4' energy: -111.457 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 24.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2439.285123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.285123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.289105 (E_RNA) where: Base-Base interactions energy: -1661.563 where: short stacking energy: -711.335 Base-Backbone interact. energy: -1.555 local terms energy: -779.170965 where: bonds (distance) C4'-P energy: -134.721 bonds (distance) P-C4' energy: -154.252 flat angles C4'-P-C4' energy: -165.506 flat angles P-C4'-P energy: -110.008 tors. eta vs tors. theta energy: -214.684 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2311.317672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.317672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.395050 (E_RNA) where: Base-Base interactions energy: -1574.379 where: short stacking energy: -640.099 Base-Backbone interact. energy: -3.188 local terms energy: -736.828012 where: bonds (distance) C4'-P energy: -137.700 bonds (distance) P-C4' energy: -134.711 flat angles C4'-P-C4' energy: -165.609 flat angles P-C4'-P energy: -108.606 tors. eta vs tors. theta energy: -190.201 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2183.348327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.348327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.925477 (E_RNA) where: Base-Base interactions energy: -1496.321 where: short stacking energy: -623.573 Base-Backbone interact. energy: -6.042 local terms energy: -684.563065 where: bonds (distance) C4'-P energy: -109.825 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -143.176 flat angles P-C4'-P energy: -100.169 tors. eta vs tors. theta energy: -192.257 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2095.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.700541 (E_RNA) where: Base-Base interactions energy: -1434.329 where: short stacking energy: -601.581 Base-Backbone interact. energy: -4.995 local terms energy: -658.377123 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -125.083 flat angles C4'-P-C4' energy: -145.790 flat angles P-C4'-P energy: -86.653 tors. eta vs tors. theta energy: -179.986 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1873.630994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.630994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.978690 (E_RNA) where: Base-Base interactions energy: -1288.349 where: short stacking energy: -544.043 Base-Backbone interact. energy: 7.187 local terms energy: -603.816757 where: bonds (distance) C4'-P energy: -116.383 bonds (distance) P-C4' energy: -117.172 flat angles C4'-P-C4' energy: -129.553 flat angles P-C4'-P energy: -87.297 tors. eta vs tors. theta energy: -153.412 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1766.436512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.436512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.356765 (E_RNA) where: Base-Base interactions energy: -1163.902 where: short stacking energy: -513.237 Base-Backbone interact. energy: -0.051 local terms energy: -604.403596 where: bonds (distance) C4'-P energy: -134.049 bonds (distance) P-C4' energy: -123.751 flat angles C4'-P-C4' energy: -131.556 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -138.854 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1590.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.207334 (E_RNA) where: Base-Base interactions energy: -1064.133 where: short stacking energy: -455.108 Base-Backbone interact. energy: -4.222 local terms energy: -523.852069 where: bonds (distance) C4'-P energy: -105.505 bonds (distance) P-C4' energy: -104.238 flat angles C4'-P-C4' energy: -129.536 flat angles P-C4'-P energy: -70.672 tors. eta vs tors. theta energy: -113.901 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1499.448071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.448071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.678955 (E_RNA) where: Base-Base interactions energy: -956.804 where: short stacking energy: -411.915 Base-Backbone interact. energy: -2.296 local terms energy: -544.578131 where: bonds (distance) C4'-P energy: -115.278 bonds (distance) P-C4' energy: -124.522 flat angles C4'-P-C4' energy: -133.645 flat angles P-C4'-P energy: -71.515 tors. eta vs tors. theta energy: -99.618 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1359.517505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.517505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.713349 (E_RNA) where: Base-Base interactions energy: -873.543 where: short stacking energy: -374.739 Base-Backbone interact. energy: 1.797 local terms energy: -491.967169 where: bonds (distance) C4'-P energy: -109.761 bonds (distance) P-C4' energy: -112.798 flat angles C4'-P-C4' energy: -117.941 flat angles P-C4'-P energy: -61.517 tors. eta vs tors. theta energy: -89.950 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1178.090486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.090486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.813966 (E_RNA) where: Base-Base interactions energy: -751.436 where: short stacking energy: -316.442 Base-Backbone interact. energy: -0.301 local terms energy: -440.077496 where: bonds (distance) C4'-P energy: -100.155 bonds (distance) P-C4' energy: -122.239 flat angles C4'-P-C4' energy: -100.395 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2444.788000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.788000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.186463 (E_RNA) where: Base-Base interactions energy: -1693.718 where: short stacking energy: -721.716 Base-Backbone interact. energy: -2.497 local terms energy: -750.971864 where: bonds (distance) C4'-P energy: -136.826 bonds (distance) P-C4' energy: -135.236 flat angles C4'-P-C4' energy: -164.626 flat angles P-C4'-P energy: -93.420 tors. eta vs tors. theta energy: -220.864 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2310.567667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.567667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.861030 (E_RNA) where: Base-Base interactions energy: -1573.741 where: short stacking energy: -655.585 Base-Backbone interact. energy: -3.211 local terms energy: -736.908193 where: bonds (distance) C4'-P energy: -136.547 bonds (distance) P-C4' energy: -141.142 flat angles C4'-P-C4' energy: -154.917 flat angles P-C4'-P energy: -106.389 tors. eta vs tors. theta energy: -197.913 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2205.997966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.997966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.342733 (E_RNA) where: Base-Base interactions energy: -1469.173 where: short stacking energy: -635.543 Base-Backbone interact. energy: -8.117 local terms energy: -734.052741 where: bonds (distance) C4'-P energy: -127.708 bonds (distance) P-C4' energy: -140.381 flat angles C4'-P-C4' energy: -164.340 flat angles P-C4'-P energy: -107.206 tors. eta vs tors. theta energy: -194.418 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2135.996886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.996886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.416899 (E_RNA) where: Base-Base interactions energy: -1458.228 where: short stacking energy: -613.036 Base-Backbone interact. energy: -3.110 local terms energy: -678.078511 where: bonds (distance) C4'-P energy: -139.475 bonds (distance) P-C4' energy: -139.129 flat angles C4'-P-C4' energy: -147.466 flat angles P-C4'-P energy: -80.955 tors. eta vs tors. theta energy: -171.054 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1893.870119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.870119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.775827 (E_RNA) where: Base-Base interactions energy: -1255.692 where: short stacking energy: -540.172 Base-Backbone interact. energy: -0.056 local terms energy: -650.028458 where: bonds (distance) C4'-P energy: -132.585 bonds (distance) P-C4' energy: -129.797 flat angles C4'-P-C4' energy: -127.664 flat angles P-C4'-P energy: -89.657 tors. eta vs tors. theta energy: -170.324 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1828.882925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.882925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.129532 (E_RNA) where: Base-Base interactions energy: -1214.549 where: short stacking energy: -539.465 Base-Backbone interact. energy: -0.250 local terms energy: -616.330367 where: bonds (distance) C4'-P energy: -128.630 bonds (distance) P-C4' energy: -128.157 flat angles C4'-P-C4' energy: -130.383 flat angles P-C4'-P energy: -72.311 tors. eta vs tors. theta energy: -156.849 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1678.200785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.200785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.581963 (E_RNA) where: Base-Base interactions energy: -1108.138 where: short stacking energy: -472.264 Base-Backbone interact. energy: -2.250 local terms energy: -570.194257 where: bonds (distance) C4'-P energy: -123.689 bonds (distance) P-C4' energy: -117.964 flat angles C4'-P-C4' energy: -127.423 flat angles P-C4'-P energy: -75.616 tors. eta vs tors. theta energy: -125.503 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1530.117453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.117453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.005760 (E_RNA) where: Base-Base interactions energy: -1000.712 where: short stacking energy: -416.040 Base-Backbone interact. energy: -0.071 local terms energy: -531.222800 where: bonds (distance) C4'-P energy: -114.558 bonds (distance) P-C4' energy: -118.241 flat angles C4'-P-C4' energy: -104.563 flat angles P-C4'-P energy: -89.279 tors. eta vs tors. theta energy: -104.581 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1306.761856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.761856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.131663 (E_RNA) where: Base-Base interactions energy: -844.923 where: short stacking energy: -392.205 Base-Backbone interact. energy: -2.075 local terms energy: -472.133347 where: bonds (distance) C4'-P energy: -120.458 bonds (distance) P-C4' energy: -110.459 flat angles C4'-P-C4' energy: -103.306 flat angles P-C4'-P energy: -53.626 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1166.313678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.313678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.823057 (E_RNA) where: Base-Base interactions energy: -746.298 where: short stacking energy: -335.134 Base-Backbone interact. energy: -1.723 local terms energy: -441.801522 where: bonds (distance) C4'-P energy: -94.607 bonds (distance) P-C4' energy: -110.800 flat angles C4'-P-C4' energy: -117.640 flat angles P-C4'-P energy: -65.155 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 23.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2401.663676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.663676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.061830 (E_RNA) where: Base-Base interactions energy: -1656.494 where: short stacking energy: -692.194 Base-Backbone interact. energy: 0.471 local terms energy: -749.039300 where: bonds (distance) C4'-P energy: -134.101 bonds (distance) P-C4' energy: -128.681 flat angles C4'-P-C4' energy: -154.832 flat angles P-C4'-P energy: -112.775 tors. eta vs tors. theta energy: -218.650 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2360.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.290566 (E_RNA) where: Base-Base interactions energy: -1596.028 where: short stacking energy: -679.973 Base-Backbone interact. energy: -0.649 local terms energy: -767.613532 where: bonds (distance) C4'-P energy: -131.423 bonds (distance) P-C4' energy: -141.005 flat angles C4'-P-C4' energy: -164.133 flat angles P-C4'-P energy: -115.142 tors. eta vs tors. theta energy: -215.911 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2219.841509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.841509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.012755 (E_RNA) where: Base-Base interactions energy: -1505.334 where: short stacking energy: -625.339 Base-Backbone interact. energy: -3.870 local terms energy: -714.809085 where: bonds (distance) C4'-P energy: -110.377 bonds (distance) P-C4' energy: -145.246 flat angles C4'-P-C4' energy: -152.926 flat angles P-C4'-P energy: -100.612 tors. eta vs tors. theta energy: -205.647 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2156.223128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.223128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.506912 (E_RNA) where: Base-Base interactions energy: -1478.049 where: short stacking energy: -612.703 Base-Backbone interact. energy: 2.538 local terms energy: -681.995883 where: bonds (distance) C4'-P energy: -118.175 bonds (distance) P-C4' energy: -130.198 flat angles C4'-P-C4' energy: -159.721 flat angles P-C4'-P energy: -87.898 tors. eta vs tors. theta energy: -186.004 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1876.265359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.265359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.439167 (E_RNA) where: Base-Base interactions energy: -1251.004 where: short stacking energy: -519.136 Base-Backbone interact. energy: -1.442 local terms energy: -635.993121 where: bonds (distance) C4'-P energy: -133.605 bonds (distance) P-C4' energy: -123.800 flat angles C4'-P-C4' energy: -137.267 flat angles P-C4'-P energy: -94.055 tors. eta vs tors. theta energy: -147.266 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1864.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.491381 (E_RNA) where: Base-Base interactions energy: -1225.637 where: short stacking energy: -518.641 Base-Backbone interact. energy: -0.996 local terms energy: -641.858614 where: bonds (distance) C4'-P energy: -125.005 bonds (distance) P-C4' energy: -135.607 flat angles C4'-P-C4' energy: -139.448 flat angles P-C4'-P energy: -82.884 tors. eta vs tors. theta energy: -158.914 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1642.249903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.249903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.531385 (E_RNA) where: Base-Base interactions energy: -1073.611 where: short stacking energy: -451.607 Base-Backbone interact. energy: 0.393 local terms energy: -571.312679 where: bonds (distance) C4'-P energy: -124.183 bonds (distance) P-C4' energy: -131.364 flat angles C4'-P-C4' energy: -117.280 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -120.847 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1469.712296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.712296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.787802 (E_RNA) where: Base-Base interactions energy: -970.652 where: short stacking energy: -380.275 Base-Backbone interact. energy: 1.416 local terms energy: -502.551313 where: bonds (distance) C4'-P energy: -109.561 bonds (distance) P-C4' energy: -122.582 flat angles C4'-P-C4' energy: -112.160 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -86.458 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1361.817607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.817607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.487595 (E_RNA) where: Base-Base interactions energy: -865.153 where: short stacking energy: -367.233 Base-Backbone interact. energy: -5.911 local terms energy: -502.424059 where: bonds (distance) C4'-P energy: -128.304 bonds (distance) P-C4' energy: -88.268 flat angles C4'-P-C4' energy: -119.653 flat angles P-C4'-P energy: -62.551 tors. eta vs tors. theta energy: -103.648 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1166.659063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.659063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.719663 (E_RNA) where: Base-Base interactions energy: -725.926 where: short stacking energy: -291.047 Base-Backbone interact. energy: 3.368 local terms energy: -458.161503 where: bonds (distance) C4'-P energy: -113.464 bonds (distance) P-C4' energy: -111.403 flat angles C4'-P-C4' energy: -116.099 flat angles P-C4'-P energy: -63.862 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 14.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2440.452268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.452268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.556846 (E_RNA) where: Base-Base interactions energy: -1696.868 where: short stacking energy: -704.312 Base-Backbone interact. energy: -6.704 local terms energy: -738.984854 where: bonds (distance) C4'-P energy: -125.111 bonds (distance) P-C4' energy: -140.066 flat angles C4'-P-C4' energy: -148.672 flat angles P-C4'-P energy: -104.832 tors. eta vs tors. theta energy: -220.303 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2290.475865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.475865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.956136 (E_RNA) where: Base-Base interactions energy: -1601.641 where: short stacking energy: -659.031 Base-Backbone interact. energy: 2.381 local terms energy: -699.696108 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -127.767 flat angles C4'-P-C4' energy: -145.074 flat angles P-C4'-P energy: -98.810 tors. eta vs tors. theta energy: -204.998 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2234.950431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.950431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.478613 (E_RNA) where: Base-Base interactions energy: -1504.717 where: short stacking energy: -659.700 Base-Backbone interact. energy: -5.023 local terms energy: -728.738643 where: bonds (distance) C4'-P energy: -131.877 bonds (distance) P-C4' energy: -134.496 flat angles C4'-P-C4' energy: -162.774 flat angles P-C4'-P energy: -94.502 tors. eta vs tors. theta energy: -205.090 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2110.132302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.132302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.331988 (E_RNA) where: Base-Base interactions energy: -1461.331 where: short stacking energy: -598.065 Base-Backbone interact. energy: -3.993 local terms energy: -647.008321 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -125.467 flat angles C4'-P-C4' energy: -136.474 flat angles P-C4'-P energy: -92.598 tors. eta vs tors. theta energy: -174.027 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1883.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.892223 (E_RNA) where: Base-Base interactions energy: -1259.655 where: short stacking energy: -539.960 Base-Backbone interact. energy: 1.872 local terms energy: -640.109763 where: bonds (distance) C4'-P energy: -119.516 bonds (distance) P-C4' energy: -129.704 flat angles C4'-P-C4' energy: -146.728 flat angles P-C4'-P energy: -96.542 tors. eta vs tors. theta energy: -147.619 Dist. restrs. and SS energy: 14.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1872.517974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.517974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.790714 (E_RNA) where: Base-Base interactions energy: -1251.240 where: short stacking energy: -567.290 Base-Backbone interact. energy: -2.213 local terms energy: -622.337095 where: bonds (distance) C4'-P energy: -107.038 bonds (distance) P-C4' energy: -125.639 flat angles C4'-P-C4' energy: -148.632 flat angles P-C4'-P energy: -80.668 tors. eta vs tors. theta energy: -160.361 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1592.184379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.672307 (E_RNA) where: Base-Base interactions energy: -1026.726 where: short stacking energy: -430.940 Base-Backbone interact. energy: 1.726 local terms energy: -572.672347 where: bonds (distance) C4'-P energy: -108.275 bonds (distance) P-C4' energy: -128.072 flat angles C4'-P-C4' energy: -133.555 flat angles P-C4'-P energy: -91.724 tors. eta vs tors. theta energy: -111.047 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1529.842969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.842969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.720092 (E_RNA) where: Base-Base interactions energy: -979.073 where: short stacking energy: -427.148 Base-Backbone interact. energy: 0.507 local terms energy: -555.153884 where: bonds (distance) C4'-P energy: -103.827 bonds (distance) P-C4' energy: -126.886 flat angles C4'-P-C4' energy: -131.137 flat angles P-C4'-P energy: -81.757 tors. eta vs tors. theta energy: -111.547 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1371.095922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.095922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.810863 (E_RNA) where: Base-Base interactions energy: -920.837 where: short stacking energy: -361.775 Base-Backbone interact. energy: -3.324 local terms energy: -448.650249 where: bonds (distance) C4'-P energy: -111.606 bonds (distance) P-C4' energy: -94.355 flat angles C4'-P-C4' energy: -102.637 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1130.477607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.477607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.974024 (E_RNA) where: Base-Base interactions energy: -709.741 where: short stacking energy: -325.298 Base-Backbone interact. energy: 3.834 local terms energy: -452.066710 where: bonds (distance) C4'-P energy: -107.734 bonds (distance) P-C4' energy: -122.383 flat angles C4'-P-C4' energy: -96.966 flat angles P-C4'-P energy: -75.832 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 27.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2451.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.203619 (E_RNA) where: Base-Base interactions energy: -1691.019 where: short stacking energy: -731.318 Base-Backbone interact. energy: -7.910 local terms energy: -755.275298 where: bonds (distance) C4'-P energy: -141.162 bonds (distance) P-C4' energy: -134.732 flat angles C4'-P-C4' energy: -154.658 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -221.687 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2312.629797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.629797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.517031 (E_RNA) where: Base-Base interactions energy: -1579.530 where: short stacking energy: -650.969 Base-Backbone interact. energy: -6.170 local terms energy: -730.817105 where: bonds (distance) C4'-P energy: -137.156 bonds (distance) P-C4' energy: -138.440 flat angles C4'-P-C4' energy: -144.356 flat angles P-C4'-P energy: -100.436 tors. eta vs tors. theta energy: -210.429 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2202.346440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.346440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.991358 (E_RNA) where: Base-Base interactions energy: -1501.165 where: short stacking energy: -623.178 Base-Backbone interact. energy: -3.619 local terms energy: -701.207964 where: bonds (distance) C4'-P energy: -122.058 bonds (distance) P-C4' energy: -136.857 flat angles C4'-P-C4' energy: -148.624 flat angles P-C4'-P energy: -88.799 tors. eta vs tors. theta energy: -204.870 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2103.635368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.635368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.522254 (E_RNA) where: Base-Base interactions energy: -1473.662 where: short stacking energy: -595.174 Base-Backbone interact. energy: -3.062 local terms energy: -628.797419 where: bonds (distance) C4'-P energy: -115.249 bonds (distance) P-C4' energy: -133.423 flat angles C4'-P-C4' energy: -121.123 flat angles P-C4'-P energy: -95.291 tors. eta vs tors. theta energy: -163.711 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1881.169487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.169487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.424092 (E_RNA) where: Base-Base interactions energy: -1285.771 where: short stacking energy: -508.586 Base-Backbone interact. energy: 2.911 local terms energy: -613.564572 where: bonds (distance) C4'-P energy: -135.603 bonds (distance) P-C4' energy: -128.284 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -91.058 tors. eta vs tors. theta energy: -129.098 Dist. restrs. and SS energy: 15.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1899.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.450485 (E_RNA) where: Base-Base interactions energy: -1262.206 where: short stacking energy: -536.219 Base-Backbone interact. energy: -0.690 local terms energy: -638.554067 where: bonds (distance) C4'-P energy: -124.624 bonds (distance) P-C4' energy: -117.686 flat angles C4'-P-C4' energy: -130.668 flat angles P-C4'-P energy: -97.398 tors. eta vs tors. theta energy: -168.179 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1651.412422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.412422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.065395 (E_RNA) where: Base-Base interactions energy: -1081.448 where: short stacking energy: -478.104 Base-Backbone interact. energy: 5.054 local terms energy: -579.671593 where: bonds (distance) C4'-P energy: -128.936 bonds (distance) P-C4' energy: -126.042 flat angles C4'-P-C4' energy: -131.822 flat angles P-C4'-P energy: -76.387 tors. eta vs tors. theta energy: -116.484 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1570.239639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.239639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.809718 (E_RNA) where: Base-Base interactions energy: -1031.988 where: short stacking energy: -456.310 Base-Backbone interact. energy: 0.987 local terms energy: -543.809434 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -124.106 flat angles C4'-P-C4' energy: -129.217 flat angles P-C4'-P energy: -69.307 tors. eta vs tors. theta energy: -105.581 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1373.657560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.657560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.508397 (E_RNA) where: Base-Base interactions energy: -913.332 where: short stacking energy: -344.849 Base-Backbone interact. energy: 1.181 local terms energy: -466.357820 where: bonds (distance) C4'-P energy: -102.091 bonds (distance) P-C4' energy: -96.634 flat angles C4'-P-C4' energy: -102.660 flat angles P-C4'-P energy: -79.787 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1142.869961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.869961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.078884 (E_RNA) where: Base-Base interactions energy: -718.532 where: short stacking energy: -310.374 Base-Backbone interact. energy: 4.997 local terms energy: -461.543375 where: bonds (distance) C4'-P energy: -102.099 bonds (distance) P-C4' energy: -119.429 flat angles C4'-P-C4' energy: -106.589 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: 32.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2431.144108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.144108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.286267 (E_RNA) where: Base-Base interactions energy: -1666.831 where: short stacking energy: -717.665 Base-Backbone interact. energy: 2.412 local terms energy: -770.867460 where: bonds (distance) C4'-P energy: -137.448 bonds (distance) P-C4' energy: -136.284 flat angles C4'-P-C4' energy: -152.958 flat angles P-C4'-P energy: -116.041 tors. eta vs tors. theta energy: -228.138 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2325.410731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.410731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.845875 (E_RNA) where: Base-Base interactions energy: -1580.318 where: short stacking energy: -674.532 Base-Backbone interact. energy: -2.450 local terms energy: -749.078325 where: bonds (distance) C4'-P energy: -138.229 bonds (distance) P-C4' energy: -129.166 flat angles C4'-P-C4' energy: -162.555 flat angles P-C4'-P energy: -101.057 tors. eta vs tors. theta energy: -218.072 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2230.343126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.343126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.996533 (E_RNA) where: Base-Base interactions energy: -1533.795 where: short stacking energy: -664.396 Base-Backbone interact. energy: -6.694 local terms energy: -694.507162 where: bonds (distance) C4'-P energy: -140.218 bonds (distance) P-C4' energy: -125.156 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -83.146 tors. eta vs tors. theta energy: -201.876 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2081.523471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.523471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.068064 (E_RNA) where: Base-Base interactions energy: -1391.587 where: short stacking energy: -584.550 Base-Backbone interact. energy: -2.036 local terms energy: -690.445881 where: bonds (distance) C4'-P energy: -138.311 bonds (distance) P-C4' energy: -138.589 flat angles C4'-P-C4' energy: -146.378 flat angles P-C4'-P energy: -98.693 tors. eta vs tors. theta energy: -168.475 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1892.707420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.707420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.364733 (E_RNA) where: Base-Base interactions energy: -1287.054 where: short stacking energy: -518.409 Base-Backbone interact. energy: -6.411 local terms energy: -614.899462 where: bonds (distance) C4'-P energy: -118.417 bonds (distance) P-C4' energy: -128.085 flat angles C4'-P-C4' energy: -128.362 flat angles P-C4'-P energy: -102.467 tors. eta vs tors. theta energy: -137.568 Dist. restrs. and SS energy: 15.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1905.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.239175 (E_RNA) where: Base-Base interactions energy: -1279.292 where: short stacking energy: -529.182 Base-Backbone interact. energy: 1.106 local terms energy: -630.053229 where: bonds (distance) C4'-P energy: -109.681 bonds (distance) P-C4' energy: -116.645 flat angles C4'-P-C4' energy: -150.272 flat angles P-C4'-P energy: -87.140 tors. eta vs tors. theta energy: -166.315 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1693.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.050274 (E_RNA) where: Base-Base interactions energy: -1129.730 where: short stacking energy: -507.126 Base-Backbone interact. energy: 4.495 local terms energy: -572.814962 where: bonds (distance) C4'-P energy: -109.518 bonds (distance) P-C4' energy: -105.107 flat angles C4'-P-C4' energy: -141.232 flat angles P-C4'-P energy: -86.656 tors. eta vs tors. theta energy: -130.302 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1533.042434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.042434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.873832 (E_RNA) where: Base-Base interactions energy: -1002.910 where: short stacking energy: -435.743 Base-Backbone interact. energy: 2.082 local terms energy: -535.045759 where: bonds (distance) C4'-P energy: -108.260 bonds (distance) P-C4' energy: -106.516 flat angles C4'-P-C4' energy: -131.188 flat angles P-C4'-P energy: -67.253 tors. eta vs tors. theta energy: -121.829 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1450.713440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.713440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.081300 (E_RNA) where: Base-Base interactions energy: -907.197 where: short stacking energy: -397.089 Base-Backbone interact. energy: 0.892 local terms energy: -546.776064 where: bonds (distance) C4'-P energy: -123.268 bonds (distance) P-C4' energy: -123.923 flat angles C4'-P-C4' energy: -120.061 flat angles P-C4'-P energy: -75.403 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1187.844002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.844002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.993239 (E_RNA) where: Base-Base interactions energy: -777.539 where: short stacking energy: -310.161 Base-Backbone interact. energy: -0.261 local terms energy: -431.192548 where: bonds (distance) C4'-P energy: -107.179 bonds (distance) P-C4' energy: -116.642 flat angles C4'-P-C4' energy: -93.537 flat angles P-C4'-P energy: -72.112 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 21.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2432.280669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.280669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.106446 (E_RNA) where: Base-Base interactions energy: -1665.756 where: short stacking energy: -722.381 Base-Backbone interact. energy: -2.916 local terms energy: -768.434307 where: bonds (distance) C4'-P energy: -133.501 bonds (distance) P-C4' energy: -143.547 flat angles C4'-P-C4' energy: -161.076 flat angles P-C4'-P energy: -101.335 tors. eta vs tors. theta energy: -228.975 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2341.690839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.690839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.049012 (E_RNA) where: Base-Base interactions energy: -1609.787 where: short stacking energy: -662.780 Base-Backbone interact. energy: -4.853 local terms energy: -734.409120 where: bonds (distance) C4'-P energy: -129.996 bonds (distance) P-C4' energy: -141.039 flat angles C4'-P-C4' energy: -151.661 flat angles P-C4'-P energy: -104.983 tors. eta vs tors. theta energy: -206.730 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2156.986759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.986759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.995615 (E_RNA) where: Base-Base interactions energy: -1500.638 where: short stacking energy: -627.600 Base-Backbone interact. energy: -8.443 local terms energy: -649.914742 where: bonds (distance) C4'-P energy: -115.478 bonds (distance) P-C4' energy: -128.013 flat angles C4'-P-C4' energy: -138.711 flat angles P-C4'-P energy: -93.599 tors. eta vs tors. theta energy: -174.113 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2120.102815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.102815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.852456 (E_RNA) where: Base-Base interactions energy: -1464.601 where: short stacking energy: -611.391 Base-Backbone interact. energy: -4.376 local terms energy: -652.875296 where: bonds (distance) C4'-P energy: -115.744 bonds (distance) P-C4' energy: -123.879 flat angles C4'-P-C4' energy: -124.106 flat angles P-C4'-P energy: -92.525 tors. eta vs tors. theta energy: -196.622 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2012.583405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.583405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.968646 (E_RNA) where: Base-Base interactions energy: -1350.378 where: short stacking energy: -586.589 Base-Backbone interact. energy: -1.340 local terms energy: -662.250595 where: bonds (distance) C4'-P energy: -122.414 bonds (distance) P-C4' energy: -139.006 flat angles C4'-P-C4' energy: -122.540 flat angles P-C4'-P energy: -107.030 tors. eta vs tors. theta energy: -171.261 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1789.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.540925 (E_RNA) where: Base-Base interactions energy: -1202.652 where: short stacking energy: -517.895 Base-Backbone interact. energy: -4.828 local terms energy: -595.061526 where: bonds (distance) C4'-P energy: -117.856 bonds (distance) P-C4' energy: -132.334 flat angles C4'-P-C4' energy: -130.053 flat angles P-C4'-P energy: -75.066 tors. eta vs tors. theta energy: -139.752 Dist. restrs. and SS energy: 12.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1664.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.654122 (E_RNA) where: Base-Base interactions energy: -1069.250 where: short stacking energy: -439.698 Base-Backbone interact. energy: 2.767 local terms energy: -600.171382 where: bonds (distance) C4'-P energy: -122.134 bonds (distance) P-C4' energy: -137.544 flat angles C4'-P-C4' energy: -150.743 flat angles P-C4'-P energy: -84.666 tors. eta vs tors. theta energy: -105.085 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1584.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.403667 (E_RNA) where: Base-Base interactions energy: -1052.481 where: short stacking energy: -431.753 Base-Backbone interact. energy: -0.536 local terms energy: -534.386634 where: bonds (distance) C4'-P energy: -109.115 bonds (distance) P-C4' energy: -107.433 flat angles C4'-P-C4' energy: -125.620 flat angles P-C4'-P energy: -75.325 tors. eta vs tors. theta energy: -116.893 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1422.079422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.079422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.233648 (E_RNA) where: Base-Base interactions energy: -916.313 where: short stacking energy: -396.042 Base-Backbone interact. energy: 7.406 local terms energy: -519.327341 where: bonds (distance) C4'-P energy: -92.590 bonds (distance) P-C4' energy: -130.842 flat angles C4'-P-C4' energy: -128.552 flat angles P-C4'-P energy: -75.720 tors. eta vs tors. theta energy: -91.623 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1192.602999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.602999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.148134 (E_RNA) where: Base-Base interactions energy: -772.317 where: short stacking energy: -305.198 Base-Backbone interact. energy: -0.977 local terms energy: -433.854762 where: bonds (distance) C4'-P energy: -90.478 bonds (distance) P-C4' energy: -115.721 flat angles C4'-P-C4' energy: -110.761 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2438.043701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.043701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.434178 (E_RNA) where: Base-Base interactions energy: -1678.777 where: short stacking energy: -690.624 Base-Backbone interact. energy: -3.100 local terms energy: -762.557704 where: bonds (distance) C4'-P energy: -142.815 bonds (distance) P-C4' energy: -138.113 flat angles C4'-P-C4' energy: -148.745 flat angles P-C4'-P energy: -108.754 tors. eta vs tors. theta energy: -224.131 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2305.636206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.636206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.409829 (E_RNA) where: Base-Base interactions energy: -1541.569 where: short stacking energy: -635.263 Base-Backbone interact. energy: -2.076 local terms energy: -768.764209 where: bonds (distance) C4'-P energy: -142.388 bonds (distance) P-C4' energy: -156.101 flat angles C4'-P-C4' energy: -160.259 flat angles P-C4'-P energy: -102.826 tors. eta vs tors. theta energy: -207.189 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2178.291933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.291933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.181701 (E_RNA) where: Base-Base interactions energy: -1485.835 where: short stacking energy: -607.873 Base-Backbone interact. energy: -2.961 local terms energy: -691.385834 where: bonds (distance) C4'-P energy: -118.114 bonds (distance) P-C4' energy: -125.037 flat angles C4'-P-C4' energy: -154.515 flat angles P-C4'-P energy: -116.907 tors. eta vs tors. theta energy: -176.813 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2115.914193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.914193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.307740 (E_RNA) where: Base-Base interactions energy: -1446.762 where: short stacking energy: -630.589 Base-Backbone interact. energy: 1.273 local terms energy: -672.818777 where: bonds (distance) C4'-P energy: -119.734 bonds (distance) P-C4' energy: -133.102 flat angles C4'-P-C4' energy: -133.400 flat angles P-C4'-P energy: -104.358 tors. eta vs tors. theta energy: -182.224 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1991.196269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.196269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.678310 (E_RNA) where: Base-Base interactions energy: -1330.784 where: short stacking energy: -561.365 Base-Backbone interact. energy: 0.080 local terms energy: -661.974216 where: bonds (distance) C4'-P energy: -122.076 bonds (distance) P-C4' energy: -124.967 flat angles C4'-P-C4' energy: -137.053 flat angles P-C4'-P energy: -98.334 tors. eta vs tors. theta energy: -179.544 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1746.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.317631 (E_RNA) where: Base-Base interactions energy: -1135.726 where: short stacking energy: -510.840 Base-Backbone interact. energy: -0.070 local terms energy: -613.521252 where: bonds (distance) C4'-P energy: -132.638 bonds (distance) P-C4' energy: -108.709 flat angles C4'-P-C4' energy: -139.752 flat angles P-C4'-P energy: -94.744 tors. eta vs tors. theta energy: -137.678 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1745.879352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.879352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.592429 (E_RNA) where: Base-Base interactions energy: -1161.255 where: short stacking energy: -480.503 Base-Backbone interact. energy: 1.007 local terms energy: -599.344741 where: bonds (distance) C4'-P energy: -136.940 bonds (distance) P-C4' energy: -114.632 flat angles C4'-P-C4' energy: -131.953 flat angles P-C4'-P energy: -84.926 tors. eta vs tors. theta energy: -130.894 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1493.919295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.709545 (E_RNA) where: Base-Base interactions energy: -947.679 where: short stacking energy: -419.717 Base-Backbone interact. energy: 3.007 local terms energy: -554.037533 where: bonds (distance) C4'-P energy: -115.503 bonds (distance) P-C4' energy: -121.904 flat angles C4'-P-C4' energy: -135.920 flat angles P-C4'-P energy: -74.915 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1383.864619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.864619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.522701 (E_RNA) where: Base-Base interactions energy: -927.350 where: short stacking energy: -376.098 Base-Backbone interact. energy: 7.318 local terms energy: -467.491284 where: bonds (distance) C4'-P energy: -115.036 bonds (distance) P-C4' energy: -119.872 flat angles C4'-P-C4' energy: -115.533 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -80.998 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1188.214853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.214853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.954573 (E_RNA) where: Base-Base interactions energy: -747.510 where: short stacking energy: -306.190 Base-Backbone interact. energy: -3.340 local terms energy: -453.104452 where: bonds (distance) C4'-P energy: -101.948 bonds (distance) P-C4' energy: -135.820 flat angles C4'-P-C4' energy: -111.309 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 15.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2385.743781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.743781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.508998 (E_RNA) where: Base-Base interactions energy: -1621.735 where: short stacking energy: -671.906 Base-Backbone interact. energy: -5.438 local terms energy: -765.336194 where: bonds (distance) C4'-P energy: -140.814 bonds (distance) P-C4' energy: -128.882 flat angles C4'-P-C4' energy: -167.381 flat angles P-C4'-P energy: -111.086 tors. eta vs tors. theta energy: -217.173 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2358.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.830343 (E_RNA) where: Base-Base interactions energy: -1620.891 where: short stacking energy: -683.631 Base-Backbone interact. energy: -1.129 local terms energy: -741.810293 where: bonds (distance) C4'-P energy: -145.291 bonds (distance) P-C4' energy: -127.581 flat angles C4'-P-C4' energy: -148.515 flat angles P-C4'-P energy: -99.975 tors. eta vs tors. theta energy: -220.449 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2180.706277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.706277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.571685 (E_RNA) where: Base-Base interactions energy: -1498.537 where: short stacking energy: -605.580 Base-Backbone interact. energy: 1.169 local terms energy: -687.203660 where: bonds (distance) C4'-P energy: -152.175 bonds (distance) P-C4' energy: -134.337 flat angles C4'-P-C4' energy: -143.529 flat angles P-C4'-P energy: -84.333 tors. eta vs tors. theta energy: -172.829 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2098.310887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.310887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.794055 (E_RNA) where: Base-Base interactions energy: -1430.300 where: short stacking energy: -620.393 Base-Backbone interact. energy: -5.527 local terms energy: -663.966706 where: bonds (distance) C4'-P energy: -113.940 bonds (distance) P-C4' energy: -143.971 flat angles C4'-P-C4' energy: -127.228 flat angles P-C4'-P energy: -92.811 tors. eta vs tors. theta energy: -186.017 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1983.625482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.625482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.100271 (E_RNA) where: Base-Base interactions energy: -1332.498 where: short stacking energy: -577.797 Base-Backbone interact. energy: 1.117 local terms energy: -653.719542 where: bonds (distance) C4'-P energy: -127.960 bonds (distance) P-C4' energy: -113.473 flat angles C4'-P-C4' energy: -145.211 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -168.733 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1737.305564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.305564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.448571 (E_RNA) where: Base-Base interactions energy: -1141.752 where: short stacking energy: -504.240 Base-Backbone interact. energy: 3.685 local terms energy: -601.381975 where: bonds (distance) C4'-P energy: -111.202 bonds (distance) P-C4' energy: -118.334 flat angles C4'-P-C4' energy: -133.533 flat angles P-C4'-P energy: -72.712 tors. eta vs tors. theta energy: -165.602 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1671.785691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.785691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.036535 (E_RNA) where: Base-Base interactions energy: -1134.313 where: short stacking energy: -469.720 Base-Backbone interact. energy: -2.107 local terms energy: -545.616191 where: bonds (distance) C4'-P energy: -99.934 bonds (distance) P-C4' energy: -114.183 flat angles C4'-P-C4' energy: -121.171 flat angles P-C4'-P energy: -88.697 tors. eta vs tors. theta energy: -121.632 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1503.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.260692 (E_RNA) where: Base-Base interactions energy: -951.185 where: short stacking energy: -427.457 Base-Backbone interact. energy: -0.223 local terms energy: -558.852261 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -127.676 flat angles C4'-P-C4' energy: -122.209 flat angles P-C4'-P energy: -75.916 tors. eta vs tors. theta energy: -118.341 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1416.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.445956 (E_RNA) where: Base-Base interactions energy: -906.971 where: short stacking energy: -362.437 Base-Backbone interact. energy: -3.563 local terms energy: -509.912529 where: bonds (distance) C4'-P energy: -122.570 bonds (distance) P-C4' energy: -115.401 flat angles C4'-P-C4' energy: -100.716 flat angles P-C4'-P energy: -80.583 tors. eta vs tors. theta energy: -90.642 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1239.583128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.583128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.482461 (E_RNA) where: Base-Base interactions energy: -796.891 where: short stacking energy: -344.764 Base-Backbone interact. energy: -0.068 local terms energy: -464.523688 where: bonds (distance) C4'-P energy: -110.628 bonds (distance) P-C4' energy: -123.934 flat angles C4'-P-C4' energy: -126.026 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 21.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2364.732458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.732458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.792758 (E_RNA) where: Base-Base interactions energy: -1608.290 where: short stacking energy: -675.172 Base-Backbone interact. energy: -6.319 local terms energy: -752.184285 where: bonds (distance) C4'-P energy: -131.282 bonds (distance) P-C4' energy: -138.944 flat angles C4'-P-C4' energy: -160.544 flat angles P-C4'-P energy: -110.991 tors. eta vs tors. theta energy: -210.423 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2351.313846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.313846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.415608 (E_RNA) where: Base-Base interactions energy: -1637.523 where: short stacking energy: -696.287 Base-Backbone interact. energy: 0.890 local terms energy: -721.782019 where: bonds (distance) C4'-P energy: -139.835 bonds (distance) P-C4' energy: -121.851 flat angles C4'-P-C4' energy: -139.822 flat angles P-C4'-P energy: -103.789 tors. eta vs tors. theta energy: -216.484 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2211.578637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.578637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.096428 (E_RNA) where: Base-Base interactions energy: -1529.538 where: short stacking energy: -598.941 Base-Backbone interact. energy: -0.077 local terms energy: -683.480736 where: bonds (distance) C4'-P energy: -141.184 bonds (distance) P-C4' energy: -127.707 flat angles C4'-P-C4' energy: -131.527 flat angles P-C4'-P energy: -104.676 tors. eta vs tors. theta energy: -178.387 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2119.654332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.654332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.670935 (E_RNA) where: Base-Base interactions energy: -1428.051 where: short stacking energy: -603.468 Base-Backbone interact. energy: -4.242 local terms energy: -691.378421 where: bonds (distance) C4'-P energy: -134.487 bonds (distance) P-C4' energy: -123.881 flat angles C4'-P-C4' energy: -152.406 flat angles P-C4'-P energy: -91.820 tors. eta vs tors. theta energy: -188.784 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1949.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.571181 (E_RNA) where: Base-Base interactions energy: -1275.103 where: short stacking energy: -587.227 Base-Backbone interact. energy: -4.933 local terms energy: -671.535676 where: bonds (distance) C4'-P energy: -112.982 bonds (distance) P-C4' energy: -130.371 flat angles C4'-P-C4' energy: -153.015 flat angles P-C4'-P energy: -99.991 tors. eta vs tors. theta energy: -175.177 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1789.438412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.438412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.617626 (E_RNA) where: Base-Base interactions energy: -1161.399 where: short stacking energy: -503.141 Base-Backbone interact. energy: -3.229 local terms energy: -626.989674 where: bonds (distance) C4'-P energy: -109.210 bonds (distance) P-C4' energy: -125.524 flat angles C4'-P-C4' energy: -153.146 flat angles P-C4'-P energy: -97.614 tors. eta vs tors. theta energy: -141.497 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1663.268542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.268542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.477859 (E_RNA) where: Base-Base interactions energy: -1095.579 where: short stacking energy: -483.626 Base-Backbone interact. energy: -1.011 local terms energy: -577.887861 where: bonds (distance) C4'-P energy: -121.367 bonds (distance) P-C4' energy: -116.527 flat angles C4'-P-C4' energy: -141.713 flat angles P-C4'-P energy: -74.463 tors. eta vs tors. theta energy: -123.818 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1535.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.437125 (E_RNA) where: Base-Base interactions energy: -990.148 where: short stacking energy: -429.870 Base-Backbone interact. energy: 1.976 local terms energy: -555.265328 where: bonds (distance) C4'-P energy: -125.637 bonds (distance) P-C4' energy: -110.552 flat angles C4'-P-C4' energy: -120.389 flat angles P-C4'-P energy: -86.536 tors. eta vs tors. theta energy: -112.151 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1456.162336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.162336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.741091 (E_RNA) where: Base-Base interactions energy: -954.307 where: short stacking energy: -402.299 Base-Backbone interact. energy: -5.951 local terms energy: -499.483405 where: bonds (distance) C4'-P energy: -109.482 bonds (distance) P-C4' energy: -102.453 flat angles C4'-P-C4' energy: -105.931 flat angles P-C4'-P energy: -84.007 tors. eta vs tors. theta energy: -97.611 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1219.281441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.281441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.897422 (E_RNA) where: Base-Base interactions energy: -808.545 where: short stacking energy: -328.770 Base-Backbone interact. energy: 0.833 local terms energy: -431.185829 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -104.670 flat angles C4'-P-C4' energy: -111.832 flat angles P-C4'-P energy: -68.556 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 19.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2417.226757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.226757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.158603 (E_RNA) where: Base-Base interactions energy: -1654.228 where: short stacking energy: -711.315 Base-Backbone interact. energy: -4.814 local terms energy: -764.116379 where: bonds (distance) C4'-P energy: -142.696 bonds (distance) P-C4' energy: -127.983 flat angles C4'-P-C4' energy: -153.061 flat angles P-C4'-P energy: -115.880 tors. eta vs tors. theta energy: -224.496 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2326.309736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.309736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.014302 (E_RNA) where: Base-Base interactions energy: -1585.020 where: short stacking energy: -687.447 Base-Backbone interact. energy: -5.385 local terms energy: -741.608841 where: bonds (distance) C4'-P energy: -114.631 bonds (distance) P-C4' energy: -124.656 flat angles C4'-P-C4' energy: -154.723 flat angles P-C4'-P energy: -118.639 tors. eta vs tors. theta energy: -228.960 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2214.451740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.451740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.567359 (E_RNA) where: Base-Base interactions energy: -1534.181 where: short stacking energy: -622.287 Base-Backbone interact. energy: -2.506 local terms energy: -679.880485 where: bonds (distance) C4'-P energy: -129.483 bonds (distance) P-C4' energy: -126.724 flat angles C4'-P-C4' energy: -145.253 flat angles P-C4'-P energy: -97.517 tors. eta vs tors. theta energy: -180.903 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2122.679445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.679445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.942791 (E_RNA) where: Base-Base interactions energy: -1408.596 where: short stacking energy: -609.092 Base-Backbone interact. energy: -0.850 local terms energy: -715.496725 where: bonds (distance) C4'-P energy: -118.826 bonds (distance) P-C4' energy: -132.328 flat angles C4'-P-C4' energy: -158.402 flat angles P-C4'-P energy: -106.542 tors. eta vs tors. theta energy: -199.398 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1955.812392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.812392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.335554 (E_RNA) where: Base-Base interactions energy: -1315.021 where: short stacking energy: -575.310 Base-Backbone interact. energy: -2.404 local terms energy: -646.910900 where: bonds (distance) C4'-P energy: -134.458 bonds (distance) P-C4' energy: -96.137 flat angles C4'-P-C4' energy: -137.998 flat angles P-C4'-P energy: -104.797 tors. eta vs tors. theta energy: -173.521 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1783.690473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.690473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.998166 (E_RNA) where: Base-Base interactions energy: -1190.996 where: short stacking energy: -525.010 Base-Backbone interact. energy: 1.270 local terms energy: -597.272129 where: bonds (distance) C4'-P energy: -107.034 bonds (distance) P-C4' energy: -118.116 flat angles C4'-P-C4' energy: -139.453 flat angles P-C4'-P energy: -84.338 tors. eta vs tors. theta energy: -148.331 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1540.783789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.783789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.489435 (E_RNA) where: Base-Base interactions energy: -971.128 where: short stacking energy: -424.092 Base-Backbone interact. energy: -4.087 local terms energy: -569.274475 where: bonds (distance) C4'-P energy: -125.381 bonds (distance) P-C4' energy: -119.269 flat angles C4'-P-C4' energy: -119.185 flat angles P-C4'-P energy: -83.931 tors. eta vs tors. theta energy: -121.509 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1532.166070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.166070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.078165 (E_RNA) where: Base-Base interactions energy: -1008.180 where: short stacking energy: -455.768 Base-Backbone interact. energy: -1.059 local terms energy: -537.839852 where: bonds (distance) C4'-P energy: -109.966 bonds (distance) P-C4' energy: -126.054 flat angles C4'-P-C4' energy: -127.636 flat angles P-C4'-P energy: -62.888 tors. eta vs tors. theta energy: -111.296 Dist. restrs. and SS energy: 14.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1452.158912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.158912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.677267 (E_RNA) where: Base-Base interactions energy: -954.784 where: short stacking energy: -424.529 Base-Backbone interact. energy: 2.652 local terms energy: -508.546026 where: bonds (distance) C4'-P energy: -119.742 bonds (distance) P-C4' energy: -125.180 flat angles C4'-P-C4' energy: -116.275 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -98.512 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1193.091334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.091334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.546029 (E_RNA) where: Base-Base interactions energy: -717.985 where: short stacking energy: -279.069 Base-Backbone interact. energy: -0.740 local terms energy: -495.820981 where: bonds (distance) C4'-P energy: -103.429 bonds (distance) P-C4' energy: -129.137 flat angles C4'-P-C4' energy: -128.964 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 21.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2436.837044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.837044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.803586 (E_RNA) where: Base-Base interactions energy: -1678.325 where: short stacking energy: -716.055 Base-Backbone interact. energy: 1.183 local terms energy: -764.661352 where: bonds (distance) C4'-P energy: -133.793 bonds (distance) P-C4' energy: -140.270 flat angles C4'-P-C4' energy: -161.691 flat angles P-C4'-P energy: -109.018 tors. eta vs tors. theta energy: -219.889 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2337.943368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.943368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.724907 (E_RNA) where: Base-Base interactions energy: -1585.417 where: short stacking energy: -691.712 Base-Backbone interact. energy: -4.334 local terms energy: -754.974177 where: bonds (distance) C4'-P energy: -119.526 bonds (distance) P-C4' energy: -129.195 flat angles C4'-P-C4' energy: -161.876 flat angles P-C4'-P energy: -115.373 tors. eta vs tors. theta energy: -229.004 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2219.236518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.236518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.768709 (E_RNA) where: Base-Base interactions energy: -1509.846 where: short stacking energy: -637.286 Base-Backbone interact. energy: -4.801 local terms energy: -706.122547 where: bonds (distance) C4'-P energy: -131.972 bonds (distance) P-C4' energy: -121.492 flat angles C4'-P-C4' energy: -152.460 flat angles P-C4'-P energy: -100.772 tors. eta vs tors. theta energy: -199.426 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2145.799986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.799986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.100294 (E_RNA) where: Base-Base interactions energy: -1463.035 where: short stacking energy: -627.643 Base-Backbone interact. energy: -3.609 local terms energy: -681.455846 where: bonds (distance) C4'-P energy: -114.348 bonds (distance) P-C4' energy: -128.852 flat angles C4'-P-C4' energy: -147.530 flat angles P-C4'-P energy: -96.660 tors. eta vs tors. theta energy: -194.066 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1904.127791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.999151 (E_RNA) where: Base-Base interactions energy: -1261.281 where: short stacking energy: -542.818 Base-Backbone interact. energy: -3.808 local terms energy: -641.909988 where: bonds (distance) C4'-P energy: -115.832 bonds (distance) P-C4' energy: -117.332 flat angles C4'-P-C4' energy: -145.957 flat angles P-C4'-P energy: -99.793 tors. eta vs tors. theta energy: -162.996 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1783.261956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.261956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.889451 (E_RNA) where: Base-Base interactions energy: -1165.622 where: short stacking energy: -501.317 Base-Backbone interact. energy: 1.062 local terms energy: -620.328856 where: bonds (distance) C4'-P energy: -119.631 bonds (distance) P-C4' energy: -137.374 flat angles C4'-P-C4' energy: -142.757 flat angles P-C4'-P energy: -75.114 tors. eta vs tors. theta energy: -145.454 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1563.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.802285 (E_RNA) where: Base-Base interactions energy: -991.908 where: short stacking energy: -413.209 Base-Backbone interact. energy: -1.782 local terms energy: -571.111765 where: bonds (distance) C4'-P energy: -105.148 bonds (distance) P-C4' energy: -133.917 flat angles C4'-P-C4' energy: -121.858 flat angles P-C4'-P energy: -95.845 tors. eta vs tors. theta energy: -114.344 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1571.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.340016 (E_RNA) where: Base-Base interactions energy: -1015.204 where: short stacking energy: -442.850 Base-Backbone interact. energy: 1.090 local terms energy: -573.225815 where: bonds (distance) C4'-P energy: -103.609 bonds (distance) P-C4' energy: -117.193 flat angles C4'-P-C4' energy: -136.472 flat angles P-C4'-P energy: -95.442 tors. eta vs tors. theta energy: -120.509 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1419.497849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.497849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.024678 (E_RNA) where: Base-Base interactions energy: -907.110 where: short stacking energy: -386.947 Base-Backbone interact. energy: 3.606 local terms energy: -522.520748 where: bonds (distance) C4'-P energy: -112.856 bonds (distance) P-C4' energy: -114.883 flat angles C4'-P-C4' energy: -118.984 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1146.234308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.234308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.376977 (E_RNA) where: Base-Base interactions energy: -751.408 where: short stacking energy: -335.503 Base-Backbone interact. energy: -3.098 local terms energy: -405.871274 where: bonds (distance) C4'-P energy: -86.568 bonds (distance) P-C4' energy: -111.257 flat angles C4'-P-C4' energy: -98.951 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 14.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2417.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.791646 (E_RNA) where: Base-Base interactions energy: -1671.366 where: short stacking energy: -727.887 Base-Backbone interact. energy: -3.323 local terms energy: -748.103203 where: bonds (distance) C4'-P energy: -123.803 bonds (distance) P-C4' energy: -133.778 flat angles C4'-P-C4' energy: -157.822 flat angles P-C4'-P energy: -110.729 tors. eta vs tors. theta energy: -221.971 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2359.090249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.090249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.066639 (E_RNA) where: Base-Base interactions energy: -1596.487 where: short stacking energy: -673.971 Base-Backbone interact. energy: -1.309 local terms energy: -764.270348 where: bonds (distance) C4'-P energy: -144.811 bonds (distance) P-C4' energy: -143.660 flat angles C4'-P-C4' energy: -163.046 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -209.418 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2212.428388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.428388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.651867 (E_RNA) where: Base-Base interactions energy: -1506.129 where: short stacking energy: -608.463 Base-Backbone interact. energy: -2.846 local terms energy: -705.677545 where: bonds (distance) C4'-P energy: -128.029 bonds (distance) P-C4' energy: -134.506 flat angles C4'-P-C4' energy: -152.400 flat angles P-C4'-P energy: -90.290 tors. eta vs tors. theta energy: -200.454 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2172.560800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.560800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.246532 (E_RNA) where: Base-Base interactions energy: -1463.689 where: short stacking energy: -630.222 Base-Backbone interact. energy: -0.005 local terms energy: -711.552517 where: bonds (distance) C4'-P energy: -131.149 bonds (distance) P-C4' energy: -144.471 flat angles C4'-P-C4' energy: -147.695 flat angles P-C4'-P energy: -97.669 tors. eta vs tors. theta energy: -190.568 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1965.791885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.791885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.112336 (E_RNA) where: Base-Base interactions energy: -1287.822 where: short stacking energy: -559.551 Base-Backbone interact. energy: -0.891 local terms energy: -678.399079 where: bonds (distance) C4'-P energy: -115.697 bonds (distance) P-C4' energy: -142.217 flat angles C4'-P-C4' energy: -145.765 flat angles P-C4'-P energy: -97.118 tors. eta vs tors. theta energy: -177.603 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1646.023107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.023107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.273816 (E_RNA) where: Base-Base interactions energy: -1081.836 where: short stacking energy: -485.911 Base-Backbone interact. energy: 1.069 local terms energy: -567.505885 where: bonds (distance) C4'-P energy: -105.291 bonds (distance) P-C4' energy: -129.558 flat angles C4'-P-C4' energy: -123.730 flat angles P-C4'-P energy: -77.618 tors. eta vs tors. theta energy: -131.310 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1582.573393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.573393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.633138 (E_RNA) where: Base-Base interactions energy: -1034.964 where: short stacking energy: -436.946 Base-Backbone interact. energy: -5.585 local terms energy: -550.083870 where: bonds (distance) C4'-P energy: -96.834 bonds (distance) P-C4' energy: -118.865 flat angles C4'-P-C4' energy: -134.549 flat angles P-C4'-P energy: -86.438 tors. eta vs tors. theta energy: -113.398 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1506.592354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.592354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.732267 (E_RNA) where: Base-Base interactions energy: -993.424 where: short stacking energy: -400.173 Base-Backbone interact. energy: -0.941 local terms energy: -516.366799 where: bonds (distance) C4'-P energy: -103.405 bonds (distance) P-C4' energy: -125.597 flat angles C4'-P-C4' energy: -123.848 flat angles P-C4'-P energy: -73.308 tors. eta vs tors. theta energy: -90.209 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1414.659061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.659061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.128012 (E_RNA) where: Base-Base interactions energy: -930.263 where: short stacking energy: -409.428 Base-Backbone interact. energy: 1.455 local terms energy: -496.319451 where: bonds (distance) C4'-P energy: -119.481 bonds (distance) P-C4' energy: -114.388 flat angles C4'-P-C4' energy: -126.911 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -83.574 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1182.807468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.807468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.167127 (E_RNA) where: Base-Base interactions energy: -765.315 where: short stacking energy: -322.800 Base-Backbone interact. energy: -2.433 local terms energy: -436.419513 where: bonds (distance) C4'-P energy: -94.452 bonds (distance) P-C4' energy: -118.311 flat angles C4'-P-C4' energy: -103.452 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 21.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2417.171481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.171481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.655885 (E_RNA) where: Base-Base interactions energy: -1658.311 where: short stacking energy: -706.272 Base-Backbone interact. energy: -2.191 local terms energy: -762.154101 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -141.818 flat angles C4'-P-C4' energy: -174.340 flat angles P-C4'-P energy: -105.404 tors. eta vs tors. theta energy: -217.189 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2357.055451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.055451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.737735 (E_RNA) where: Base-Base interactions energy: -1615.507 where: short stacking energy: -663.195 Base-Backbone interact. energy: -4.510 local terms energy: -739.720970 where: bonds (distance) C4'-P energy: -136.033 bonds (distance) P-C4' energy: -126.572 flat angles C4'-P-C4' energy: -165.298 flat angles P-C4'-P energy: -95.945 tors. eta vs tors. theta energy: -215.872 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2195.620269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.620269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.358526 (E_RNA) where: Base-Base interactions energy: -1514.446 where: short stacking energy: -616.195 Base-Backbone interact. energy: -2.411 local terms energy: -681.502199 where: bonds (distance) C4'-P energy: -128.012 bonds (distance) P-C4' energy: -133.600 flat angles C4'-P-C4' energy: -141.354 flat angles P-C4'-P energy: -90.891 tors. eta vs tors. theta energy: -187.645 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2172.790064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.790064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.111043 (E_RNA) where: Base-Base interactions energy: -1475.623 where: short stacking energy: -633.513 Base-Backbone interact. energy: 1.943 local terms energy: -701.431238 where: bonds (distance) C4'-P energy: -114.961 bonds (distance) P-C4' energy: -124.609 flat angles C4'-P-C4' energy: -155.102 flat angles P-C4'-P energy: -110.519 tors. eta vs tors. theta energy: -196.240 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1974.762854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.044862 (E_RNA) where: Base-Base interactions energy: -1318.316 where: short stacking energy: -554.641 Base-Backbone interact. energy: -3.781 local terms energy: -654.947355 where: bonds (distance) C4'-P energy: -121.753 bonds (distance) P-C4' energy: -128.951 flat angles C4'-P-C4' energy: -134.719 flat angles P-C4'-P energy: -86.481 tors. eta vs tors. theta energy: -183.043 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1680.531745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.531745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.654580 (E_RNA) where: Base-Base interactions energy: -1102.565 where: short stacking energy: -496.737 Base-Backbone interact. energy: 0.886 local terms energy: -580.975941 where: bonds (distance) C4'-P energy: -118.763 bonds (distance) P-C4' energy: -115.567 flat angles C4'-P-C4' energy: -129.566 flat angles P-C4'-P energy: -85.999 tors. eta vs tors. theta energy: -131.082 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1585.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.354269 (E_RNA) where: Base-Base interactions energy: -1079.942 where: short stacking energy: -478.383 Base-Backbone interact. energy: 2.218 local terms energy: -518.630492 where: bonds (distance) C4'-P energy: -105.676 bonds (distance) P-C4' energy: -124.584 flat angles C4'-P-C4' energy: -113.053 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -114.878 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1549.213989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.213989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.689590 (E_RNA) where: Base-Base interactions energy: -977.382 where: short stacking energy: -433.203 Base-Backbone interact. energy: -0.454 local terms energy: -573.853763 where: bonds (distance) C4'-P energy: -113.786 bonds (distance) P-C4' energy: -119.934 flat angles C4'-P-C4' energy: -126.412 flat angles P-C4'-P energy: -91.807 tors. eta vs tors. theta energy: -121.915 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1403.329674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.329674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.778298 (E_RNA) where: Base-Base interactions energy: -917.313 where: short stacking energy: -409.181 Base-Backbone interact. energy: 0.844 local terms energy: -491.308708 where: bonds (distance) C4'-P energy: -102.307 bonds (distance) P-C4' energy: -113.321 flat angles C4'-P-C4' energy: -113.645 flat angles P-C4'-P energy: -60.435 tors. eta vs tors. theta energy: -101.601 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1200.104071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.104071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.533798 (E_RNA) where: Base-Base interactions energy: -755.464 where: short stacking energy: -328.032 Base-Backbone interact. energy: 2.092 local terms energy: -466.162011 where: bonds (distance) C4'-P energy: -118.002 bonds (distance) P-C4' energy: -100.696 flat angles C4'-P-C4' energy: -112.521 flat angles P-C4'-P energy: -67.669 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 19.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2428.726561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.726561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.184980 (E_RNA) where: Base-Base interactions energy: -1666.253 where: short stacking energy: -720.082 Base-Backbone interact. energy: -1.200 local terms energy: -764.732390 where: bonds (distance) C4'-P energy: -140.779 bonds (distance) P-C4' energy: -130.544 flat angles C4'-P-C4' energy: -167.479 flat angles P-C4'-P energy: -104.897 tors. eta vs tors. theta energy: -221.033 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2365.730392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.730392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.873332 (E_RNA) where: Base-Base interactions energy: -1620.420 where: short stacking energy: -702.622 Base-Backbone interact. energy: -4.425 local terms energy: -743.028706 where: bonds (distance) C4'-P energy: -128.383 bonds (distance) P-C4' energy: -142.843 flat angles C4'-P-C4' energy: -150.432 flat angles P-C4'-P energy: -104.412 tors. eta vs tors. theta energy: -216.959 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2208.204860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.159296 (E_RNA) where: Base-Base interactions energy: -1510.485 where: short stacking energy: -624.819 Base-Backbone interact. energy: -1.246 local terms energy: -699.427794 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -141.598 flat angles C4'-P-C4' energy: -141.754 flat angles P-C4'-P energy: -104.751 tors. eta vs tors. theta energy: -188.172 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2153.008315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.008315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.090556 (E_RNA) where: Base-Base interactions energy: -1461.203 where: short stacking energy: -642.620 Base-Backbone interact. energy: 0.032 local terms energy: -693.919990 where: bonds (distance) C4'-P energy: -115.540 bonds (distance) P-C4' energy: -125.768 flat angles C4'-P-C4' energy: -153.220 flat angles P-C4'-P energy: -96.102 tors. eta vs tors. theta energy: -203.292 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1953.304320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.304320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.222492 (E_RNA) where: Base-Base interactions energy: -1315.202 where: short stacking energy: -576.663 Base-Backbone interact. energy: -0.722 local terms energy: -642.299307 where: bonds (distance) C4'-P energy: -123.680 bonds (distance) P-C4' energy: -133.340 flat angles C4'-P-C4' energy: -143.052 flat angles P-C4'-P energy: -77.030 tors. eta vs tors. theta energy: -165.198 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1713.863575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.863575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.517608 (E_RNA) where: Base-Base interactions energy: -1127.410 where: short stacking energy: -506.678 Base-Backbone interact. energy: -1.332 local terms energy: -588.775453 where: bonds (distance) C4'-P energy: -107.646 bonds (distance) P-C4' energy: -141.018 flat angles C4'-P-C4' energy: -120.495 flat angles P-C4'-P energy: -78.644 tors. eta vs tors. theta energy: -140.973 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1634.533232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.533232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.356166 (E_RNA) where: Base-Base interactions energy: -1096.806 where: short stacking energy: -465.537 Base-Backbone interact. energy: -5.137 local terms energy: -542.413279 where: bonds (distance) C4'-P energy: -116.475 bonds (distance) P-C4' energy: -107.760 flat angles C4'-P-C4' energy: -123.647 flat angles P-C4'-P energy: -79.026 tors. eta vs tors. theta energy: -115.505 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1509.979183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.774092 (E_RNA) where: Base-Base interactions energy: -976.927 where: short stacking energy: -415.091 Base-Backbone interact. energy: 7.698 local terms energy: -544.545202 where: bonds (distance) C4'-P energy: -100.639 bonds (distance) P-C4' energy: -127.534 flat angles C4'-P-C4' energy: -121.760 flat angles P-C4'-P energy: -87.020 tors. eta vs tors. theta energy: -107.593 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1477.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.647831 (E_RNA) where: Base-Base interactions energy: -977.064 where: short stacking energy: -438.120 Base-Backbone interact. energy: -1.463 local terms energy: -506.120219 where: bonds (distance) C4'-P energy: -114.482 bonds (distance) P-C4' energy: -107.798 flat angles C4'-P-C4' energy: -112.499 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -118.551 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1215.231763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.231763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.630584 (E_RNA) where: Base-Base interactions energy: -764.501 where: short stacking energy: -317.574 Base-Backbone interact. energy: -2.449 local terms energy: -462.680042 where: bonds (distance) C4'-P energy: -115.629 bonds (distance) P-C4' energy: -109.596 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -69.789 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2435.311047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.311047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.499823 (E_RNA) where: Base-Base interactions energy: -1653.692 where: short stacking energy: -710.851 Base-Backbone interact. energy: -3.819 local terms energy: -780.989450 where: bonds (distance) C4'-P energy: -136.131 bonds (distance) P-C4' energy: -142.137 flat angles C4'-P-C4' energy: -170.713 flat angles P-C4'-P energy: -111.160 tors. eta vs tors. theta energy: -220.849 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2310.160768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.160768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.226029 (E_RNA) where: Base-Base interactions energy: -1563.034 where: short stacking energy: -652.539 Base-Backbone interact. energy: -4.498 local terms energy: -744.694480 where: bonds (distance) C4'-P energy: -133.562 bonds (distance) P-C4' energy: -144.660 flat angles C4'-P-C4' energy: -159.723 flat angles P-C4'-P energy: -102.159 tors. eta vs tors. theta energy: -204.590 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2203.360136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.360136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.285407 (E_RNA) where: Base-Base interactions energy: -1531.870 where: short stacking energy: -621.294 Base-Backbone interact. energy: -2.147 local terms energy: -672.268294 where: bonds (distance) C4'-P energy: -141.069 bonds (distance) P-C4' energy: -119.520 flat angles C4'-P-C4' energy: -145.487 flat angles P-C4'-P energy: -83.180 tors. eta vs tors. theta energy: -183.013 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2153.493380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.493380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.089310 (E_RNA) where: Base-Base interactions energy: -1448.717 where: short stacking energy: -628.535 Base-Backbone interact. energy: -1.779 local terms energy: -705.593015 where: bonds (distance) C4'-P energy: -122.871 bonds (distance) P-C4' energy: -132.847 flat angles C4'-P-C4' energy: -149.245 flat angles P-C4'-P energy: -97.736 tors. eta vs tors. theta energy: -202.894 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1955.823757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.823757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.118232 (E_RNA) where: Base-Base interactions energy: -1321.652 where: short stacking energy: -527.079 Base-Backbone interact. energy: -3.787 local terms energy: -633.678933 where: bonds (distance) C4'-P energy: -124.705 bonds (distance) P-C4' energy: -152.499 flat angles C4'-P-C4' energy: -128.317 flat angles P-C4'-P energy: -70.054 tors. eta vs tors. theta energy: -158.104 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1678.766668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.766668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.997024 (E_RNA) where: Base-Base interactions energy: -1078.049 where: short stacking energy: -492.010 Base-Backbone interact. energy: -2.099 local terms energy: -600.849188 where: bonds (distance) C4'-P energy: -120.800 bonds (distance) P-C4' energy: -126.293 flat angles C4'-P-C4' energy: -125.253 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -135.349 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1598.876676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.876676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.081021 (E_RNA) where: Base-Base interactions energy: -1048.613 where: short stacking energy: -445.354 Base-Backbone interact. energy: -4.805 local terms energy: -554.663060 where: bonds (distance) C4'-P energy: -131.642 bonds (distance) P-C4' energy: -127.973 flat angles C4'-P-C4' energy: -127.340 flat angles P-C4'-P energy: -63.711 tors. eta vs tors. theta energy: -103.997 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1491.179337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.179337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.985834 (E_RNA) where: Base-Base interactions energy: -991.157 where: short stacking energy: -411.220 Base-Backbone interact. energy: 3.083 local terms energy: -507.911808 where: bonds (distance) C4'-P energy: -97.743 bonds (distance) P-C4' energy: -119.789 flat angles C4'-P-C4' energy: -119.735 flat angles P-C4'-P energy: -79.106 tors. eta vs tors. theta energy: -91.539 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1444.584938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.584938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.128911 (E_RNA) where: Base-Base interactions energy: -952.706 where: short stacking energy: -397.978 Base-Backbone interact. energy: -1.950 local terms energy: -492.473040 where: bonds (distance) C4'-P energy: -101.539 bonds (distance) P-C4' energy: -126.316 flat angles C4'-P-C4' energy: -107.194 flat angles P-C4'-P energy: -63.974 tors. eta vs tors. theta energy: -93.451 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1234.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.874318 (E_RNA) where: Base-Base interactions energy: -786.047 where: short stacking energy: -336.825 Base-Backbone interact. energy: 2.427 local terms energy: -463.254015 where: bonds (distance) C4'-P energy: -105.590 bonds (distance) P-C4' energy: -116.334 flat angles C4'-P-C4' energy: -91.956 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2428.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.148390 (E_RNA) where: Base-Base interactions energy: -1682.004 where: short stacking energy: -712.800 Base-Backbone interact. energy: 0.777 local terms energy: -752.921651 where: bonds (distance) C4'-P energy: -148.607 bonds (distance) P-C4' energy: -134.157 flat angles C4'-P-C4' energy: -154.372 flat angles P-C4'-P energy: -102.056 tors. eta vs tors. theta energy: -213.729 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2348.793543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.793543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.835362 (E_RNA) where: Base-Base interactions energy: -1600.895 where: short stacking energy: -693.726 Base-Backbone interact. energy: -0.712 local terms energy: -749.228010 where: bonds (distance) C4'-P energy: -136.809 bonds (distance) P-C4' energy: -130.303 flat angles C4'-P-C4' energy: -164.466 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -225.793 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2222.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.129126 (E_RNA) where: Base-Base interactions energy: -1487.129 where: short stacking energy: -654.811 Base-Backbone interact. energy: -2.557 local terms energy: -735.442872 where: bonds (distance) C4'-P energy: -135.012 bonds (distance) P-C4' energy: -145.541 flat angles C4'-P-C4' energy: -152.034 flat angles P-C4'-P energy: -105.150 tors. eta vs tors. theta energy: -197.706 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2159.526888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.526888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.680443 (E_RNA) where: Base-Base interactions energy: -1486.163 where: short stacking energy: -605.353 Base-Backbone interact. energy: -4.008 local terms energy: -671.509950 where: bonds (distance) C4'-P energy: -127.905 bonds (distance) P-C4' energy: -125.746 flat angles C4'-P-C4' energy: -156.406 flat angles P-C4'-P energy: -78.753 tors. eta vs tors. theta energy: -182.701 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1947.775771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.775771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.876315 (E_RNA) where: Base-Base interactions energy: -1323.432 where: short stacking energy: -574.827 Base-Backbone interact. energy: -2.506 local terms energy: -624.938644 where: bonds (distance) C4'-P energy: -120.704 bonds (distance) P-C4' energy: -118.365 flat angles C4'-P-C4' energy: -143.364 flat angles P-C4'-P energy: -70.564 tors. eta vs tors. theta energy: -171.942 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1700.965935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.965935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.151717 (E_RNA) where: Base-Base interactions energy: -1120.652 where: short stacking energy: -505.824 Base-Backbone interact. energy: 1.466 local terms energy: -583.965738 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -115.337 flat angles C4'-P-C4' energy: -130.507 flat angles P-C4'-P energy: -80.025 tors. eta vs tors. theta energy: -131.840 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1610.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.461344 (E_RNA) where: Base-Base interactions energy: -1102.365 where: short stacking energy: -458.700 Base-Backbone interact. energy: -3.068 local terms energy: -519.027862 where: bonds (distance) C4'-P energy: -110.225 bonds (distance) P-C4' energy: -118.366 flat angles C4'-P-C4' energy: -117.577 flat angles P-C4'-P energy: -64.071 tors. eta vs tors. theta energy: -108.789 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1535.316246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.316246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.108894 (E_RNA) where: Base-Base interactions energy: -1005.216 where: short stacking energy: -444.664 Base-Backbone interact. energy: -4.230 local terms energy: -532.663357 where: bonds (distance) C4'-P energy: -114.684 bonds (distance) P-C4' energy: -121.919 flat angles C4'-P-C4' energy: -107.460 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -113.764 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1378.672597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.672597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.051345 (E_RNA) where: Base-Base interactions energy: -860.390 where: short stacking energy: -371.870 Base-Backbone interact. energy: 1.177 local terms energy: -522.838161 where: bonds (distance) C4'-P energy: -126.254 bonds (distance) P-C4' energy: -114.929 flat angles C4'-P-C4' energy: -113.697 flat angles P-C4'-P energy: -76.693 tors. eta vs tors. theta energy: -91.265 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1226.505460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.505460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.791726 (E_RNA) where: Base-Base interactions energy: -785.661 where: short stacking energy: -330.771 Base-Backbone interact. energy: 0.958 local terms energy: -462.089586 where: bonds (distance) C4'-P energy: -108.552 bonds (distance) P-C4' energy: -117.963 flat angles C4'-P-C4' energy: -111.704 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 20.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2415.171881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.171881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.677311 (E_RNA) where: Base-Base interactions energy: -1657.883 where: short stacking energy: -706.073 Base-Backbone interact. energy: -1.597 local terms energy: -761.196895 where: bonds (distance) C4'-P energy: -134.096 bonds (distance) P-C4' energy: -137.088 flat angles C4'-P-C4' energy: -156.426 flat angles P-C4'-P energy: -118.889 tors. eta vs tors. theta energy: -214.698 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2331.341724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.868907 (E_RNA) where: Base-Base interactions energy: -1563.049 where: short stacking energy: -680.511 Base-Backbone interact. energy: -2.262 local terms energy: -769.557715 where: bonds (distance) C4'-P energy: -132.185 bonds (distance) P-C4' energy: -150.652 flat angles C4'-P-C4' energy: -160.059 flat angles P-C4'-P energy: -106.047 tors. eta vs tors. theta energy: -220.614 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2206.250891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.250891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.095588 (E_RNA) where: Base-Base interactions energy: -1472.385 where: short stacking energy: -653.824 Base-Backbone interact. energy: -1.739 local terms energy: -733.971334 where: bonds (distance) C4'-P energy: -148.309 bonds (distance) P-C4' energy: -132.511 flat angles C4'-P-C4' energy: -148.384 flat angles P-C4'-P energy: -94.898 tors. eta vs tors. theta energy: -209.869 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2164.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.119856 (E_RNA) where: Base-Base interactions energy: -1458.885 where: short stacking energy: -569.369 Base-Backbone interact. energy: -4.514 local terms energy: -703.720564 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -140.521 flat angles C4'-P-C4' energy: -157.485 flat angles P-C4'-P energy: -95.835 tors. eta vs tors. theta energy: -173.639 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1912.439624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.439624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.345652 (E_RNA) where: Base-Base interactions energy: -1252.794 where: short stacking energy: -542.926 Base-Backbone interact. energy: -3.126 local terms energy: -658.425901 where: bonds (distance) C4'-P energy: -128.162 bonds (distance) P-C4' energy: -129.000 flat angles C4'-P-C4' energy: -140.213 flat angles P-C4'-P energy: -91.838 tors. eta vs tors. theta energy: -169.214 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1665.112603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.437213 (E_RNA) where: Base-Base interactions energy: -1091.872 where: short stacking energy: -464.910 Base-Backbone interact. energy: -0.057 local terms energy: -576.507336 where: bonds (distance) C4'-P energy: -108.851 bonds (distance) P-C4' energy: -129.665 flat angles C4'-P-C4' energy: -137.373 flat angles P-C4'-P energy: -78.221 tors. eta vs tors. theta energy: -122.397 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1664.150727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.150727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.038045 (E_RNA) where: Base-Base interactions energy: -1127.372 where: short stacking energy: -478.693 Base-Backbone interact. energy: -3.784 local terms energy: -541.882783 where: bonds (distance) C4'-P energy: -106.720 bonds (distance) P-C4' energy: -118.703 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -70.810 tors. eta vs tors. theta energy: -123.369 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1523.114827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.114827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.072063 (E_RNA) where: Base-Base interactions energy: -1003.412 where: short stacking energy: -450.380 Base-Backbone interact. energy: 0.525 local terms energy: -523.185008 where: bonds (distance) C4'-P energy: -110.938 bonds (distance) P-C4' energy: -110.424 flat angles C4'-P-C4' energy: -126.414 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -106.407 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1386.462948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.462948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.032498 (E_RNA) where: Base-Base interactions energy: -891.496 where: short stacking energy: -382.323 Base-Backbone interact. energy: -1.509 local terms energy: -500.027681 where: bonds (distance) C4'-P energy: -108.118 bonds (distance) P-C4' energy: -126.341 flat angles C4'-P-C4' energy: -120.900 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -87.749 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1236.704178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.704178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.622442 (E_RNA) where: Base-Base interactions energy: -775.781 where: short stacking energy: -347.112 Base-Backbone interact. energy: -0.516 local terms energy: -475.325316 where: bonds (distance) C4'-P energy: -93.913 bonds (distance) P-C4' energy: -109.937 flat angles C4'-P-C4' energy: -122.516 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 14.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2422.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.121548 (E_RNA) where: Base-Base interactions energy: -1647.698 where: short stacking energy: -705.489 Base-Backbone interact. energy: -0.628 local terms energy: -779.794707 where: bonds (distance) C4'-P energy: -151.374 bonds (distance) P-C4' energy: -134.867 flat angles C4'-P-C4' energy: -165.982 flat angles P-C4'-P energy: -107.653 tors. eta vs tors. theta energy: -219.919 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2298.569745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.569745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.612839 (E_RNA) where: Base-Base interactions energy: -1554.323 where: short stacking energy: -661.760 Base-Backbone interact. energy: -1.853 local terms energy: -745.436392 where: bonds (distance) C4'-P energy: -136.199 bonds (distance) P-C4' energy: -130.924 flat angles C4'-P-C4' energy: -154.480 flat angles P-C4'-P energy: -103.377 tors. eta vs tors. theta energy: -220.457 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2222.782753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.782753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.545757 (E_RNA) where: Base-Base interactions energy: -1498.982 where: short stacking energy: -660.117 Base-Backbone interact. energy: -4.646 local terms energy: -721.917433 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -144.519 flat angles C4'-P-C4' energy: -152.691 flat angles P-C4'-P energy: -97.615 tors. eta vs tors. theta energy: -203.221 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2191.511950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.511950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.872188 (E_RNA) where: Base-Base interactions energy: -1510.996 where: short stacking energy: -594.884 Base-Backbone interact. energy: 7.515 local terms energy: -690.391704 where: bonds (distance) C4'-P energy: -118.967 bonds (distance) P-C4' energy: -125.573 flat angles C4'-P-C4' energy: -164.518 flat angles P-C4'-P energy: -92.621 tors. eta vs tors. theta energy: -188.713 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1945.313009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.313009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.928243 (E_RNA) where: Base-Base interactions energy: -1321.982 where: short stacking energy: -539.472 Base-Backbone interact. energy: -2.895 local terms energy: -623.051525 where: bonds (distance) C4'-P energy: -126.676 bonds (distance) P-C4' energy: -128.111 flat angles C4'-P-C4' energy: -141.011 flat angles P-C4'-P energy: -78.299 tors. eta vs tors. theta energy: -148.954 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1702.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.556177 (E_RNA) where: Base-Base interactions energy: -1130.062 where: short stacking energy: -490.995 Base-Backbone interact. energy: 0.198 local terms energy: -575.691710 where: bonds (distance) C4'-P energy: -111.145 bonds (distance) P-C4' energy: -118.630 flat angles C4'-P-C4' energy: -141.848 flat angles P-C4'-P energy: -73.160 tors. eta vs tors. theta energy: -130.909 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1670.796885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.796885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.931861 (E_RNA) where: Base-Base interactions energy: -1094.033 where: short stacking energy: -449.984 Base-Backbone interact. energy: -0.867 local terms energy: -586.031890 where: bonds (distance) C4'-P energy: -128.220 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -119.425 flat angles P-C4'-P energy: -85.453 tors. eta vs tors. theta energy: -115.167 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1514.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.413735 (E_RNA) where: Base-Base interactions energy: -1017.763 where: short stacking energy: -423.343 Base-Backbone interact. energy: 7.376 local terms energy: -513.026702 where: bonds (distance) C4'-P energy: -103.729 bonds (distance) P-C4' energy: -112.692 flat angles C4'-P-C4' energy: -122.303 flat angles P-C4'-P energy: -77.570 tors. eta vs tors. theta energy: -96.734 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1400.951811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.951811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.720554 (E_RNA) where: Base-Base interactions energy: -899.949 where: short stacking energy: -379.551 Base-Backbone interact. energy: 2.449 local terms energy: -507.220951 where: bonds (distance) C4'-P energy: -121.479 bonds (distance) P-C4' energy: -119.921 flat angles C4'-P-C4' energy: -88.509 flat angles P-C4'-P energy: -82.832 tors. eta vs tors. theta energy: -94.480 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1237.090727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.090727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.140075 (E_RNA) where: Base-Base interactions energy: -815.601 where: short stacking energy: -356.126 Base-Backbone interact. energy: -1.439 local terms energy: -441.100368 where: bonds (distance) C4'-P energy: -85.779 bonds (distance) P-C4' energy: -119.969 flat angles C4'-P-C4' energy: -101.910 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 21.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2419.711765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.711765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.070754 (E_RNA) where: Base-Base interactions energy: -1644.851 where: short stacking energy: -674.410 Base-Backbone interact. energy: -1.556 local terms energy: -776.663477 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -147.348 flat angles C4'-P-C4' energy: -165.485 flat angles P-C4'-P energy: -103.261 tors. eta vs tors. theta energy: -225.499 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2290.433918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.433918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.338695 (E_RNA) where: Base-Base interactions energy: -1572.512 where: short stacking energy: -651.872 Base-Backbone interact. energy: -4.906 local terms energy: -716.920863 where: bonds (distance) C4'-P energy: -134.964 bonds (distance) P-C4' energy: -137.971 flat angles C4'-P-C4' energy: -152.755 flat angles P-C4'-P energy: -90.741 tors. eta vs tors. theta energy: -200.489 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2241.540860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.540860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.219085 (E_RNA) where: Base-Base interactions energy: -1517.645 where: short stacking energy: -639.756 Base-Backbone interact. energy: -1.605 local terms energy: -723.969702 where: bonds (distance) C4'-P energy: -127.648 bonds (distance) P-C4' energy: -132.066 flat angles C4'-P-C4' energy: -157.767 flat angles P-C4'-P energy: -100.021 tors. eta vs tors. theta energy: -206.467 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2193.961749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.961749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.674875 (E_RNA) where: Base-Base interactions energy: -1510.955 where: short stacking energy: -608.506 Base-Backbone interact. energy: 4.207 local terms energy: -689.926059 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -137.875 flat angles C4'-P-C4' energy: -142.701 flat angles P-C4'-P energy: -96.556 tors. eta vs tors. theta energy: -189.335 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1996.528378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.495159 (E_RNA) where: Base-Base interactions energy: -1363.552 where: short stacking energy: -568.692 Base-Backbone interact. energy: -3.818 local terms energy: -631.124845 where: bonds (distance) C4'-P energy: -114.520 bonds (distance) P-C4' energy: -124.117 flat angles C4'-P-C4' energy: -131.358 flat angles P-C4'-P energy: -93.111 tors. eta vs tors. theta energy: -168.019 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1692.897850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.897850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.889547 (E_RNA) where: Base-Base interactions energy: -1120.334 where: short stacking energy: -462.825 Base-Backbone interact. energy: -3.286 local terms energy: -572.270193 where: bonds (distance) C4'-P energy: -103.739 bonds (distance) P-C4' energy: -124.858 flat angles C4'-P-C4' energy: -133.441 flat angles P-C4'-P energy: -68.772 tors. eta vs tors. theta energy: -141.460 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1623.218040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.218040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.020108 (E_RNA) where: Base-Base interactions energy: -1106.808 where: short stacking energy: -452.259 Base-Backbone interact. energy: 0.885 local terms energy: -528.097586 where: bonds (distance) C4'-P energy: -109.417 bonds (distance) P-C4' energy: -113.281 flat angles C4'-P-C4' energy: -116.425 flat angles P-C4'-P energy: -78.890 tors. eta vs tors. theta energy: -110.085 Dist. restrs. and SS energy: 10.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1511.298961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.586250 (E_RNA) where: Base-Base interactions energy: -996.763 where: short stacking energy: -391.483 Base-Backbone interact. energy: 0.388 local terms energy: -518.211328 where: bonds (distance) C4'-P energy: -120.523 bonds (distance) P-C4' energy: -117.383 flat angles C4'-P-C4' energy: -124.933 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -88.391 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1425.771371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.771371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.562675 (E_RNA) where: Base-Base interactions energy: -910.166 where: short stacking energy: -391.578 Base-Backbone interact. energy: -3.323 local terms energy: -522.072751 where: bonds (distance) C4'-P energy: -123.373 bonds (distance) P-C4' energy: -115.306 flat angles C4'-P-C4' energy: -118.957 flat angles P-C4'-P energy: -70.647 tors. eta vs tors. theta energy: -93.790 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1280.661472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.661472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.883633 (E_RNA) where: Base-Base interactions energy: -807.294 where: short stacking energy: -341.929 Base-Backbone interact. energy: -2.460 local terms energy: -486.130006 where: bonds (distance) C4'-P energy: -112.786 bonds (distance) P-C4' energy: -120.015 flat angles C4'-P-C4' energy: -108.168 flat angles P-C4'-P energy: -73.397 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: 15.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2435.159486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.159486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.456881 (E_RNA) where: Base-Base interactions energy: -1665.786 where: short stacking energy: -705.285 Base-Backbone interact. energy: -0.113 local terms energy: -775.557667 where: bonds (distance) C4'-P energy: -149.751 bonds (distance) P-C4' energy: -141.106 flat angles C4'-P-C4' energy: -154.743 flat angles P-C4'-P energy: -110.931 tors. eta vs tors. theta energy: -219.027 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2278.564864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.564864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.777906 (E_RNA) where: Base-Base interactions energy: -1557.813 where: short stacking energy: -654.375 Base-Backbone interact. energy: -0.227 local terms energy: -725.737606 where: bonds (distance) C4'-P energy: -127.488 bonds (distance) P-C4' energy: -145.869 flat angles C4'-P-C4' energy: -147.895 flat angles P-C4'-P energy: -105.846 tors. eta vs tors. theta energy: -198.640 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2272.184543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.184543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.515113 (E_RNA) where: Base-Base interactions energy: -1545.085 where: short stacking energy: -673.234 Base-Backbone interact. energy: 1.330 local terms energy: -730.760501 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -134.548 flat angles C4'-P-C4' energy: -157.704 flat angles P-C4'-P energy: -100.323 tors. eta vs tors. theta energy: -202.443 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2166.218419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.218419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.621905 (E_RNA) where: Base-Base interactions energy: -1476.262 where: short stacking energy: -598.065 Base-Backbone interact. energy: -1.007 local terms energy: -690.352802 where: bonds (distance) C4'-P energy: -119.802 bonds (distance) P-C4' energy: -145.059 flat angles C4'-P-C4' energy: -154.241 flat angles P-C4'-P energy: -90.259 tors. eta vs tors. theta energy: -180.992 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1986.059578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.059578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.647063 (E_RNA) where: Base-Base interactions energy: -1355.303 where: short stacking energy: -573.830 Base-Backbone interact. energy: 1.261 local terms energy: -635.605347 where: bonds (distance) C4'-P energy: -122.972 bonds (distance) P-C4' energy: -132.087 flat angles C4'-P-C4' energy: -144.154 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -167.032 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1678.243410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.243410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.530555 (E_RNA) where: Base-Base interactions energy: -1101.836 where: short stacking energy: -484.628 Base-Backbone interact. energy: -3.990 local terms energy: -574.703873 where: bonds (distance) C4'-P energy: -129.643 bonds (distance) P-C4' energy: -112.846 flat angles C4'-P-C4' energy: -130.402 flat angles P-C4'-P energy: -74.968 tors. eta vs tors. theta energy: -126.845 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1633.207879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.207879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.243816 (E_RNA) where: Base-Base interactions energy: -1076.597 where: short stacking energy: -480.246 Base-Backbone interact. energy: -5.044 local terms energy: -562.602948 where: bonds (distance) C4'-P energy: -127.918 bonds (distance) P-C4' energy: -113.654 flat angles C4'-P-C4' energy: -126.775 flat angles P-C4'-P energy: -69.068 tors. eta vs tors. theta energy: -125.188 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1496.250920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.250920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.578612 (E_RNA) where: Base-Base interactions energy: -983.461 where: short stacking energy: -421.503 Base-Backbone interact. energy: 2.968 local terms energy: -517.085409 where: bonds (distance) C4'-P energy: -115.902 bonds (distance) P-C4' energy: -109.917 flat angles C4'-P-C4' energy: -134.411 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -93.048 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1440.677696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.677696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.363088 (E_RNA) where: Base-Base interactions energy: -928.235 where: short stacking energy: -413.575 Base-Backbone interact. energy: -4.579 local terms energy: -511.549452 where: bonds (distance) C4'-P energy: -124.395 bonds (distance) P-C4' energy: -109.340 flat angles C4'-P-C4' energy: -112.203 flat angles P-C4'-P energy: -69.305 tors. eta vs tors. theta energy: -96.307 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1241.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.160942 (E_RNA) where: Base-Base interactions energy: -816.897 where: short stacking energy: -321.763 Base-Backbone interact. energy: 3.597 local terms energy: -441.861158 where: bonds (distance) C4'-P energy: -98.359 bonds (distance) P-C4' energy: -111.300 flat angles C4'-P-C4' energy: -115.446 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2463.183296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.183296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.462391 (E_RNA) where: Base-Base interactions energy: -1720.388 where: short stacking energy: -734.599 Base-Backbone interact. energy: -2.204 local terms energy: -746.871286 where: bonds (distance) C4'-P energy: -143.230 bonds (distance) P-C4' energy: -126.935 flat angles C4'-P-C4' energy: -151.586 flat angles P-C4'-P energy: -106.106 tors. eta vs tors. theta energy: -219.016 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2312.473174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.473174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.568256 (E_RNA) where: Base-Base interactions energy: -1569.224 where: short stacking energy: -676.445 Base-Backbone interact. energy: -1.792 local terms energy: -747.552517 where: bonds (distance) C4'-P energy: -128.927 bonds (distance) P-C4' energy: -139.259 flat angles C4'-P-C4' energy: -151.667 flat angles P-C4'-P energy: -113.819 tors. eta vs tors. theta energy: -213.881 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2218.808717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.808717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.244807 (E_RNA) where: Base-Base interactions energy: -1517.914 where: short stacking energy: -645.204 Base-Backbone interact. energy: -3.791 local terms energy: -700.540341 where: bonds (distance) C4'-P energy: -104.897 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -164.766 flat angles P-C4'-P energy: -113.139 tors. eta vs tors. theta energy: -201.343 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2213.374897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.374897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.858948 (E_RNA) where: Base-Base interactions energy: -1539.629 where: short stacking energy: -609.170 Base-Backbone interact. energy: 0.109 local terms energy: -676.339641 where: bonds (distance) C4'-P energy: -123.833 bonds (distance) P-C4' energy: -127.593 flat angles C4'-P-C4' energy: -150.674 flat angles P-C4'-P energy: -89.180 tors. eta vs tors. theta energy: -185.059 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1984.696564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.290489 (E_RNA) where: Base-Base interactions energy: -1334.532 where: short stacking energy: -574.659 Base-Backbone interact. energy: -3.466 local terms energy: -650.292506 where: bonds (distance) C4'-P energy: -116.831 bonds (distance) P-C4' energy: -109.293 flat angles C4'-P-C4' energy: -154.201 flat angles P-C4'-P energy: -90.132 tors. eta vs tors. theta energy: -179.836 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1706.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.452594 (E_RNA) where: Base-Base interactions energy: -1137.411 where: short stacking energy: -478.996 Base-Backbone interact. energy: -2.763 local terms energy: -568.278887 where: bonds (distance) C4'-P energy: -107.211 bonds (distance) P-C4' energy: -112.936 flat angles C4'-P-C4' energy: -130.123 flat angles P-C4'-P energy: -80.518 tors. eta vs tors. theta energy: -137.490 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1587.278473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.278473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.976712 (E_RNA) where: Base-Base interactions energy: -1033.555 where: short stacking energy: -440.883 Base-Backbone interact. energy: -0.139 local terms energy: -570.283337 where: bonds (distance) C4'-P energy: -127.459 bonds (distance) P-C4' energy: -118.180 flat angles C4'-P-C4' energy: -120.608 flat angles P-C4'-P energy: -90.467 tors. eta vs tors. theta energy: -113.570 Dist. restrs. and SS energy: 16.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1544.476871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.476871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.587680 (E_RNA) where: Base-Base interactions energy: -994.532 where: short stacking energy: -428.621 Base-Backbone interact. energy: 3.327 local terms energy: -558.383205 where: bonds (distance) C4'-P energy: -117.593 bonds (distance) P-C4' energy: -128.406 flat angles C4'-P-C4' energy: -141.792 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -109.554 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1385.677887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.677887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.504918 (E_RNA) where: Base-Base interactions energy: -920.834 where: short stacking energy: -386.263 Base-Backbone interact. energy: -1.611 local terms energy: -466.060060 where: bonds (distance) C4'-P energy: -94.964 bonds (distance) P-C4' energy: -110.406 flat angles C4'-P-C4' energy: -110.163 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1231.796690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.796690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.830116 (E_RNA) where: Base-Base interactions energy: -805.146 where: short stacking energy: -356.529 Base-Backbone interact. energy: 2.533 local terms energy: -451.216688 where: bonds (distance) C4'-P energy: -98.955 bonds (distance) P-C4' energy: -140.421 flat angles C4'-P-C4' energy: -98.381 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 22.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2435.834312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.834312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.298407 (E_RNA) where: Base-Base interactions energy: -1664.641 where: short stacking energy: -709.037 Base-Backbone interact. energy: -5.477 local terms energy: -771.179946 where: bonds (distance) C4'-P energy: -127.911 bonds (distance) P-C4' energy: -147.916 flat angles C4'-P-C4' energy: -160.332 flat angles P-C4'-P energy: -110.133 tors. eta vs tors. theta energy: -224.888 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2296.169190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.169190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.531680 (E_RNA) where: Base-Base interactions energy: -1549.497 where: short stacking energy: -686.106 Base-Backbone interact. energy: -3.548 local terms energy: -747.486703 where: bonds (distance) C4'-P energy: -126.986 bonds (distance) P-C4' energy: -145.528 flat angles C4'-P-C4' energy: -157.565 flat angles P-C4'-P energy: -102.095 tors. eta vs tors. theta energy: -215.312 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2272.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.977540 (E_RNA) where: Base-Base interactions energy: -1540.006 where: short stacking energy: -667.255 Base-Backbone interact. energy: -4.231 local terms energy: -729.740466 where: bonds (distance) C4'-P energy: -140.119 bonds (distance) P-C4' energy: -136.771 flat angles C4'-P-C4' energy: -145.802 flat angles P-C4'-P energy: -104.172 tors. eta vs tors. theta energy: -202.876 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2200.467965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.467965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.649482 (E_RNA) where: Base-Base interactions energy: -1515.765 where: short stacking energy: -585.553 Base-Backbone interact. energy: -2.263 local terms energy: -683.621448 where: bonds (distance) C4'-P energy: -129.968 bonds (distance) P-C4' energy: -140.592 flat angles C4'-P-C4' energy: -137.991 flat angles P-C4'-P energy: -97.589 tors. eta vs tors. theta energy: -177.481 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1975.820659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.820659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.383886 (E_RNA) where: Base-Base interactions energy: -1342.327 where: short stacking energy: -570.288 Base-Backbone interact. energy: -2.192 local terms energy: -633.864283 where: bonds (distance) C4'-P energy: -117.326 bonds (distance) P-C4' energy: -115.715 flat angles C4'-P-C4' energy: -134.956 flat angles P-C4'-P energy: -88.024 tors. eta vs tors. theta energy: -177.845 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1718.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.308133 (E_RNA) where: Base-Base interactions energy: -1129.301 where: short stacking energy: -473.146 Base-Backbone interact. energy: -0.843 local terms energy: -592.163969 where: bonds (distance) C4'-P energy: -115.043 bonds (distance) P-C4' energy: -128.779 flat angles C4'-P-C4' energy: -123.207 flat angles P-C4'-P energy: -85.327 tors. eta vs tors. theta energy: -139.808 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1595.136070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.136070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.018829 (E_RNA) where: Base-Base interactions energy: -1047.831 where: short stacking energy: -470.584 Base-Backbone interact. energy: 1.056 local terms energy: -554.243793 where: bonds (distance) C4'-P energy: -115.792 bonds (distance) P-C4' energy: -118.075 flat angles C4'-P-C4' energy: -129.605 flat angles P-C4'-P energy: -70.302 tors. eta vs tors. theta energy: -120.470 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1597.867250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.867250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.816972 (E_RNA) where: Base-Base interactions energy: -1056.723 where: short stacking energy: -440.827 Base-Backbone interact. energy: 2.550 local terms energy: -559.643798 where: bonds (distance) C4'-P energy: -103.919 bonds (distance) P-C4' energy: -133.885 flat angles C4'-P-C4' energy: -129.761 flat angles P-C4'-P energy: -68.233 tors. eta vs tors. theta energy: -123.846 Dist. restrs. and SS energy: 15.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1379.891738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.891738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.692651 (E_RNA) where: Base-Base interactions energy: -920.423 where: short stacking energy: -402.044 Base-Backbone interact. energy: 1.453 local terms energy: -463.723494 where: bonds (distance) C4'-P energy: -101.683 bonds (distance) P-C4' energy: -87.324 flat angles C4'-P-C4' energy: -122.607 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -95.672 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1166.061928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.061928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.820112 (E_RNA) where: Base-Base interactions energy: -746.552 where: short stacking energy: -302.405 Base-Backbone interact. energy: -1.630 local terms energy: -429.637624 where: bonds (distance) C4'-P energy: -109.334 bonds (distance) P-C4' energy: -108.100 flat angles C4'-P-C4' energy: -116.194 flat angles P-C4'-P energy: -59.614 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2447.499645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.499645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.736856 (E_RNA) where: Base-Base interactions energy: -1697.739 where: short stacking energy: -742.691 Base-Backbone interact. energy: 2.973 local terms energy: -757.970920 where: bonds (distance) C4'-P energy: -141.051 bonds (distance) P-C4' energy: -132.313 flat angles C4'-P-C4' energy: -165.024 flat angles P-C4'-P energy: -103.469 tors. eta vs tors. theta energy: -216.115 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2324.751958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.751958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.456616 (E_RNA) where: Base-Base interactions energy: -1565.658 where: short stacking energy: -687.690 Base-Backbone interact. energy: -2.553 local terms energy: -761.245565 where: bonds (distance) C4'-P energy: -131.512 bonds (distance) P-C4' energy: -143.856 flat angles C4'-P-C4' energy: -161.475 flat angles P-C4'-P energy: -101.001 tors. eta vs tors. theta energy: -223.402 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2186.973908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.973908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.678152 (E_RNA) where: Base-Base interactions energy: -1478.008 where: short stacking energy: -641.314 Base-Backbone interact. energy: -2.788 local terms energy: -709.882626 where: bonds (distance) C4'-P energy: -121.759 bonds (distance) P-C4' energy: -126.929 flat angles C4'-P-C4' energy: -146.301 flat angles P-C4'-P energy: -108.375 tors. eta vs tors. theta energy: -206.518 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2205.818450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.818450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.854238 (E_RNA) where: Base-Base interactions energy: -1511.329 where: short stacking energy: -621.586 Base-Backbone interact. energy: 0.758 local terms energy: -696.282522 where: bonds (distance) C4'-P energy: -130.884 bonds (distance) P-C4' energy: -132.618 flat angles C4'-P-C4' energy: -157.923 flat angles P-C4'-P energy: -90.489 tors. eta vs tors. theta energy: -184.369 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1950.697411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.697411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.472459 (E_RNA) where: Base-Base interactions energy: -1289.269 where: short stacking energy: -535.191 Base-Backbone interact. energy: -1.639 local terms energy: -661.563682 where: bonds (distance) C4'-P energy: -125.746 bonds (distance) P-C4' energy: -126.135 flat angles C4'-P-C4' energy: -143.796 flat angles P-C4'-P energy: -99.955 tors. eta vs tors. theta energy: -165.931 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1749.197785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.197785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.221139 (E_RNA) where: Base-Base interactions energy: -1154.742 where: short stacking energy: -471.579 Base-Backbone interact. energy: 4.111 local terms energy: -601.590342 where: bonds (distance) C4'-P energy: -113.126 bonds (distance) P-C4' energy: -139.418 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -87.723 tors. eta vs tors. theta energy: -135.894 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1579.197489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.197489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.064309 (E_RNA) where: Base-Base interactions energy: -1019.205 where: short stacking energy: -454.469 Base-Backbone interact. energy: -2.317 local terms energy: -560.541857 where: bonds (distance) C4'-P energy: -103.520 bonds (distance) P-C4' energy: -126.384 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -107.965 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1551.464504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.464504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.906086 (E_RNA) where: Base-Base interactions energy: -1032.944 where: short stacking energy: -416.294 Base-Backbone interact. energy: -0.489 local terms energy: -527.473751 where: bonds (distance) C4'-P energy: -107.025 bonds (distance) P-C4' energy: -116.483 flat angles C4'-P-C4' energy: -127.147 flat angles P-C4'-P energy: -87.411 tors. eta vs tors. theta energy: -89.407 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1399.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.749110 (E_RNA) where: Base-Base interactions energy: -890.094 where: short stacking energy: -393.743 Base-Backbone interact. energy: 0.213 local terms energy: -512.868518 where: bonds (distance) C4'-P energy: -99.638 bonds (distance) P-C4' energy: -110.052 flat angles C4'-P-C4' energy: -138.866 flat angles P-C4'-P energy: -67.539 tors. eta vs tors. theta energy: -96.773 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1187.698141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.698141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.397177 (E_RNA) where: Base-Base interactions energy: -779.623 where: short stacking energy: -339.996 Base-Backbone interact. energy: -1.778 local terms energy: -435.996191 where: bonds (distance) C4'-P energy: -82.523 bonds (distance) P-C4' energy: -100.344 flat angles C4'-P-C4' energy: -107.230 flat angles P-C4'-P energy: -72.838 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 29.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2419.067396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.067396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.688030 (E_RNA) where: Base-Base interactions energy: -1642.014 where: short stacking energy: -698.853 Base-Backbone interact. energy: -3.494 local terms energy: -777.179644 where: bonds (distance) C4'-P energy: -152.078 bonds (distance) P-C4' energy: -138.846 flat angles C4'-P-C4' energy: -161.735 flat angles P-C4'-P energy: -108.163 tors. eta vs tors. theta energy: -216.358 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2290.082917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.082917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.974111 (E_RNA) where: Base-Base interactions energy: -1571.808 where: short stacking energy: -664.084 Base-Backbone interact. energy: -4.154 local terms energy: -720.012703 where: bonds (distance) C4'-P energy: -125.930 bonds (distance) P-C4' energy: -131.682 flat angles C4'-P-C4' energy: -142.262 flat angles P-C4'-P energy: -104.343 tors. eta vs tors. theta energy: -215.796 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2237.450531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.450531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.816744 (E_RNA) where: Base-Base interactions energy: -1566.220 where: short stacking energy: -605.470 Base-Backbone interact. energy: 0.833 local terms energy: -674.429428 where: bonds (distance) C4'-P energy: -123.222 bonds (distance) P-C4' energy: -141.412 flat angles C4'-P-C4' energy: -142.473 flat angles P-C4'-P energy: -87.334 tors. eta vs tors. theta energy: -179.988 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2181.480478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.480478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.816700 (E_RNA) where: Base-Base interactions energy: -1480.291 where: short stacking energy: -612.101 Base-Backbone interact. energy: 1.987 local terms energy: -704.512150 where: bonds (distance) C4'-P energy: -127.447 bonds (distance) P-C4' energy: -132.935 flat angles C4'-P-C4' energy: -165.358 flat angles P-C4'-P energy: -83.597 tors. eta vs tors. theta energy: -195.175 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1995.362104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.362104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.191155 (E_RNA) where: Base-Base interactions energy: -1354.377 where: short stacking energy: -583.536 Base-Backbone interact. energy: -1.866 local terms energy: -640.947913 where: bonds (distance) C4'-P energy: -111.228 bonds (distance) P-C4' energy: -127.401 flat angles C4'-P-C4' energy: -137.335 flat angles P-C4'-P energy: -95.200 tors. eta vs tors. theta energy: -169.784 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1781.849351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.849351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.072942 (E_RNA) where: Base-Base interactions energy: -1185.126 where: short stacking energy: -493.760 Base-Backbone interact. energy: -0.241 local terms energy: -600.705482 where: bonds (distance) C4'-P energy: -114.606 bonds (distance) P-C4' energy: -125.043 flat angles C4'-P-C4' energy: -136.980 flat angles P-C4'-P energy: -87.041 tors. eta vs tors. theta energy: -137.035 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1603.630980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.630980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.347708 (E_RNA) where: Base-Base interactions energy: -1026.625 where: short stacking energy: -483.034 Base-Backbone interact. energy: 0.120 local terms energy: -579.842813 where: bonds (distance) C4'-P energy: -141.776 bonds (distance) P-C4' energy: -106.644 flat angles C4'-P-C4' energy: -129.739 flat angles P-C4'-P energy: -65.027 tors. eta vs tors. theta energy: -136.656 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1482.614591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.614591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.562743 (E_RNA) where: Base-Base interactions energy: -981.315 where: short stacking energy: -410.280 Base-Backbone interact. energy: -0.247 local terms energy: -513.000531 where: bonds (distance) C4'-P energy: -104.496 bonds (distance) P-C4' energy: -103.296 flat angles C4'-P-C4' energy: -124.195 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1426.407034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.407034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.791106 (E_RNA) where: Base-Base interactions energy: -907.790 where: short stacking energy: -377.794 Base-Backbone interact. energy: 2.963 local terms energy: -526.964039 where: bonds (distance) C4'-P energy: -124.614 bonds (distance) P-C4' energy: -112.375 flat angles C4'-P-C4' energy: -113.029 flat angles P-C4'-P energy: -72.827 tors. eta vs tors. theta energy: -104.120 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1250.701356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.701356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.173863 (E_RNA) where: Base-Base interactions energy: -796.845 where: short stacking energy: -364.820 Base-Backbone interact. energy: -1.888 local terms energy: -469.441555 where: bonds (distance) C4'-P energy: -96.956 bonds (distance) P-C4' energy: -130.231 flat angles C4'-P-C4' energy: -118.406 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 17.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2418.888378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.888378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.310193 (E_RNA) where: Base-Base interactions energy: -1642.720 where: short stacking energy: -711.803 Base-Backbone interact. energy: -4.122 local terms energy: -776.467717 where: bonds (distance) C4'-P energy: -132.120 bonds (distance) P-C4' energy: -142.965 flat angles C4'-P-C4' energy: -162.936 flat angles P-C4'-P energy: -118.550 tors. eta vs tors. theta energy: -219.896 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2368.020867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.020867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.662294 (E_RNA) where: Base-Base interactions energy: -1639.608 where: short stacking energy: -653.253 Base-Backbone interact. energy: -9.136 local terms energy: -720.918920 where: bonds (distance) C4'-P energy: -130.030 bonds (distance) P-C4' energy: -138.969 flat angles C4'-P-C4' energy: -156.182 flat angles P-C4'-P energy: -96.839 tors. eta vs tors. theta energy: -198.898 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2272.870861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.870861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.776668 (E_RNA) where: Base-Base interactions energy: -1543.063 where: short stacking energy: -648.456 Base-Backbone interact. energy: -0.976 local terms energy: -736.738019 where: bonds (distance) C4'-P energy: -134.011 bonds (distance) P-C4' energy: -132.307 flat angles C4'-P-C4' energy: -161.481 flat angles P-C4'-P energy: -109.857 tors. eta vs tors. theta energy: -199.082 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2136.036806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.036806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.137361 (E_RNA) where: Base-Base interactions energy: -1458.231 where: short stacking energy: -610.549 Base-Backbone interact. energy: -3.965 local terms energy: -674.940559 where: bonds (distance) C4'-P energy: -122.626 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -138.181 flat angles P-C4'-P energy: -97.659 tors. eta vs tors. theta energy: -192.471 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2000.993051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.993051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.506162 (E_RNA) where: Base-Base interactions energy: -1344.228 where: short stacking energy: -567.918 Base-Backbone interact. energy: -0.947 local terms energy: -657.330915 where: bonds (distance) C4'-P energy: -128.596 bonds (distance) P-C4' energy: -123.885 flat angles C4'-P-C4' energy: -156.329 flat angles P-C4'-P energy: -86.258 tors. eta vs tors. theta energy: -162.263 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1760.053343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.053343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.410121 (E_RNA) where: Base-Base interactions energy: -1162.857 where: short stacking energy: -488.785 Base-Backbone interact. energy: 3.623 local terms energy: -603.176134 where: bonds (distance) C4'-P energy: -124.603 bonds (distance) P-C4' energy: -120.456 flat angles C4'-P-C4' energy: -141.314 flat angles P-C4'-P energy: -86.113 tors. eta vs tors. theta energy: -130.691 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1653.557219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.557219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.247483 (E_RNA) where: Base-Base interactions energy: -1055.619 where: short stacking energy: -474.137 Base-Backbone interact. energy: 1.160 local terms energy: -601.788560 where: bonds (distance) C4'-P energy: -123.127 bonds (distance) P-C4' energy: -115.303 flat angles C4'-P-C4' energy: -137.143 flat angles P-C4'-P energy: -93.849 tors. eta vs tors. theta energy: -132.367 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1531.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.003034 (E_RNA) where: Base-Base interactions energy: -1023.715 where: short stacking energy: -429.234 Base-Backbone interact. energy: 0.401 local terms energy: -515.688288 where: bonds (distance) C4'-P energy: -111.633 bonds (distance) P-C4' energy: -111.309 flat angles C4'-P-C4' energy: -111.018 flat angles P-C4'-P energy: -69.358 tors. eta vs tors. theta energy: -112.370 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1440.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.993416 (E_RNA) where: Base-Base interactions energy: -902.931 where: short stacking energy: -394.211 Base-Backbone interact. energy: -2.641 local terms energy: -538.421814 where: bonds (distance) C4'-P energy: -107.851 bonds (distance) P-C4' energy: -117.451 flat angles C4'-P-C4' energy: -119.795 flat angles P-C4'-P energy: -83.100 tors. eta vs tors. theta energy: -110.225 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1311.267689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.267689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.291948 (E_RNA) where: Base-Base interactions energy: -865.597 where: short stacking energy: -362.719 Base-Backbone interact. energy: 2.431 local terms energy: -458.126217 where: bonds (distance) C4'-P energy: -99.438 bonds (distance) P-C4' energy: -114.558 flat angles C4'-P-C4' energy: -101.194 flat angles P-C4'-P energy: -77.551 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2413.674820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.674820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.320802 (E_RNA) where: Base-Base interactions energy: -1653.513 where: short stacking energy: -710.463 Base-Backbone interact. energy: -2.228 local terms energy: -763.579233 where: bonds (distance) C4'-P energy: -134.120 bonds (distance) P-C4' energy: -143.983 flat angles C4'-P-C4' energy: -170.694 flat angles P-C4'-P energy: -105.437 tors. eta vs tors. theta energy: -209.346 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2368.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.245232 (E_RNA) where: Base-Base interactions energy: -1649.559 where: short stacking energy: -651.147 Base-Backbone interact. energy: 0.016 local terms energy: -720.702757 where: bonds (distance) C4'-P energy: -136.910 bonds (distance) P-C4' energy: -135.286 flat angles C4'-P-C4' energy: -159.354 flat angles P-C4'-P energy: -86.014 tors. eta vs tors. theta energy: -203.140 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2263.198132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.198132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.330510 (E_RNA) where: Base-Base interactions energy: -1551.234 where: short stacking energy: -671.025 Base-Backbone interact. energy: -2.747 local terms energy: -717.349585 where: bonds (distance) C4'-P energy: -133.223 bonds (distance) P-C4' energy: -128.134 flat angles C4'-P-C4' energy: -149.877 flat angles P-C4'-P energy: -101.527 tors. eta vs tors. theta energy: -204.588 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2146.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.924209 (E_RNA) where: Base-Base interactions energy: -1484.658 where: short stacking energy: -627.041 Base-Backbone interact. energy: 1.365 local terms energy: -665.630942 where: bonds (distance) C4'-P energy: -109.524 bonds (distance) P-C4' energy: -127.796 flat angles C4'-P-C4' energy: -151.535 flat angles P-C4'-P energy: -88.736 tors. eta vs tors. theta energy: -188.040 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1960.631590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.631590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.006571 (E_RNA) where: Base-Base interactions energy: -1314.286 where: short stacking energy: -562.551 Base-Backbone interact. energy: -1.378 local terms energy: -648.342320 where: bonds (distance) C4'-P energy: -127.788 bonds (distance) P-C4' energy: -118.701 flat angles C4'-P-C4' energy: -155.640 flat angles P-C4'-P energy: -81.498 tors. eta vs tors. theta energy: -164.715 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1736.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.469840 (E_RNA) where: Base-Base interactions energy: -1140.689 where: short stacking energy: -493.260 Base-Backbone interact. energy: -3.504 local terms energy: -596.276524 where: bonds (distance) C4'-P energy: -133.745 bonds (distance) P-C4' energy: -117.833 flat angles C4'-P-C4' energy: -129.542 flat angles P-C4'-P energy: -81.416 tors. eta vs tors. theta energy: -133.740 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1565.807742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.807742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.991489 (E_RNA) where: Base-Base interactions energy: -1006.600 where: short stacking energy: -435.596 Base-Backbone interact. energy: -0.441 local terms energy: -564.950212 where: bonds (distance) C4'-P energy: -120.396 bonds (distance) P-C4' energy: -140.827 flat angles C4'-P-C4' energy: -117.836 flat angles P-C4'-P energy: -79.039 tors. eta vs tors. theta energy: -106.852 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1532.668328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.668328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.155243 (E_RNA) where: Base-Base interactions energy: -1021.507 where: short stacking energy: -414.012 Base-Backbone interact. energy: -3.029 local terms energy: -517.619371 where: bonds (distance) C4'-P energy: -102.122 bonds (distance) P-C4' energy: -102.092 flat angles C4'-P-C4' energy: -124.738 flat angles P-C4'-P energy: -67.682 tors. eta vs tors. theta energy: -120.986 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1460.929606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.929606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.107377 (E_RNA) where: Base-Base interactions energy: -970.826 where: short stacking energy: -419.850 Base-Backbone interact. energy: 2.850 local terms energy: -496.131513 where: bonds (distance) C4'-P energy: -112.628 bonds (distance) P-C4' energy: -118.610 flat angles C4'-P-C4' energy: -92.854 flat angles P-C4'-P energy: -74.283 tors. eta vs tors. theta energy: -97.756 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1288.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.497359 (E_RNA) where: Base-Base interactions energy: -836.883 where: short stacking energy: -341.753 Base-Backbone interact. energy: -1.778 local terms energy: -457.836955 where: bonds (distance) C4'-P energy: -88.986 bonds (distance) P-C4' energy: -100.876 flat angles C4'-P-C4' energy: -112.138 flat angles P-C4'-P energy: -74.943 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2460.544803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.544803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.834330 (E_RNA) where: Base-Base interactions energy: -1713.553 where: short stacking energy: -737.040 Base-Backbone interact. energy: -5.949 local terms energy: -747.332192 where: bonds (distance) C4'-P energy: -133.809 bonds (distance) P-C4' energy: -136.033 flat angles C4'-P-C4' energy: -153.290 flat angles P-C4'-P energy: -100.414 tors. eta vs tors. theta energy: -223.786 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2345.996296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.996296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.823166 (E_RNA) where: Base-Base interactions energy: -1657.094 where: short stacking energy: -661.790 Base-Backbone interact. energy: 1.732 local terms energy: -692.461394 where: bonds (distance) C4'-P energy: -117.897 bonds (distance) P-C4' energy: -137.430 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -93.907 tors. eta vs tors. theta energy: -194.250 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2242.360694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.360694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.276886 (E_RNA) where: Base-Base interactions energy: -1524.651 where: short stacking energy: -632.270 Base-Backbone interact. energy: -3.941 local terms energy: -720.685074 where: bonds (distance) C4'-P energy: -128.529 bonds (distance) P-C4' energy: -132.972 flat angles C4'-P-C4' energy: -158.085 flat angles P-C4'-P energy: -104.454 tors. eta vs tors. theta energy: -196.646 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2115.188128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.188128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.766968 (E_RNA) where: Base-Base interactions energy: -1437.746 where: short stacking energy: -591.170 Base-Backbone interact. energy: 1.425 local terms energy: -683.445306 where: bonds (distance) C4'-P energy: -125.970 bonds (distance) P-C4' energy: -132.524 flat angles C4'-P-C4' energy: -143.451 flat angles P-C4'-P energy: -94.692 tors. eta vs tors. theta energy: -186.809 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1989.751184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.751184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.492185 (E_RNA) where: Base-Base interactions energy: -1322.617 where: short stacking energy: -563.943 Base-Backbone interact. energy: -3.494 local terms energy: -665.381679 where: bonds (distance) C4'-P energy: -120.034 bonds (distance) P-C4' energy: -124.033 flat angles C4'-P-C4' energy: -147.234 flat angles P-C4'-P energy: -92.133 tors. eta vs tors. theta energy: -181.947 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1773.814329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.814329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.657529 (E_RNA) where: Base-Base interactions energy: -1197.087 where: short stacking energy: -501.308 Base-Backbone interact. energy: -0.990 local terms energy: -577.580873 where: bonds (distance) C4'-P energy: -115.469 bonds (distance) P-C4' energy: -116.196 flat angles C4'-P-C4' energy: -131.878 flat angles P-C4'-P energy: -77.163 tors. eta vs tors. theta energy: -136.876 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1553.992648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.992648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.766251 (E_RNA) where: Base-Base interactions energy: -1016.955 where: short stacking energy: -416.740 Base-Backbone interact. energy: -2.094 local terms energy: -537.717286 where: bonds (distance) C4'-P energy: -116.249 bonds (distance) P-C4' energy: -120.985 flat angles C4'-P-C4' energy: -115.520 flat angles P-C4'-P energy: -72.769 tors. eta vs tors. theta energy: -112.195 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1509.381898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.381898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.626011 (E_RNA) where: Base-Base interactions energy: -976.786 where: short stacking energy: -407.122 Base-Backbone interact. energy: -1.746 local terms energy: -534.093872 where: bonds (distance) C4'-P energy: -131.026 bonds (distance) P-C4' energy: -122.770 flat angles C4'-P-C4' energy: -115.692 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1433.800765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.800765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.525667 (E_RNA) where: Base-Base interactions energy: -923.232 where: short stacking energy: -373.960 Base-Backbone interact. energy: -2.521 local terms energy: -516.772646 where: bonds (distance) C4'-P energy: -109.524 bonds (distance) P-C4' energy: -118.402 flat angles C4'-P-C4' energy: -122.835 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -107.257 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1273.567219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.567219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.382259 (E_RNA) where: Base-Base interactions energy: -837.387 where: short stacking energy: -349.654 Base-Backbone interact. energy: -2.898 local terms energy: -445.096761 where: bonds (distance) C4'-P energy: -107.397 bonds (distance) P-C4' energy: -122.273 flat angles C4'-P-C4' energy: -88.099 flat angles P-C4'-P energy: -66.109 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 11.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2427.756747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.756747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.336040 (E_RNA) where: Base-Base interactions energy: -1632.155 where: short stacking energy: -711.209 Base-Backbone interact. energy: -1.720 local terms energy: -797.461093 where: bonds (distance) C4'-P energy: -132.923 bonds (distance) P-C4' energy: -157.642 flat angles C4'-P-C4' energy: -165.884 flat angles P-C4'-P energy: -110.973 tors. eta vs tors. theta energy: -230.039 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2342.513305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.513305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.018819 (E_RNA) where: Base-Base interactions energy: -1637.474 where: short stacking energy: -670.702 Base-Backbone interact. energy: -3.953 local terms energy: -702.591897 where: bonds (distance) C4'-P energy: -130.426 bonds (distance) P-C4' energy: -127.012 flat angles C4'-P-C4' energy: -150.464 flat angles P-C4'-P energy: -92.258 tors. eta vs tors. theta energy: -202.432 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2261.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.512770 (E_RNA) where: Base-Base interactions energy: -1555.750 where: short stacking energy: -643.659 Base-Backbone interact. energy: -6.968 local terms energy: -705.794126 where: bonds (distance) C4'-P energy: -121.794 bonds (distance) P-C4' energy: -135.366 flat angles C4'-P-C4' energy: -156.372 flat angles P-C4'-P energy: -93.695 tors. eta vs tors. theta energy: -198.567 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2147.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.073623 (E_RNA) where: Base-Base interactions energy: -1452.939 where: short stacking energy: -598.411 Base-Backbone interact. energy: -5.942 local terms energy: -692.192212 where: bonds (distance) C4'-P energy: -120.750 bonds (distance) P-C4' energy: -142.026 flat angles C4'-P-C4' energy: -141.908 flat angles P-C4'-P energy: -91.573 tors. eta vs tors. theta energy: -195.937 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1925.876407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.876407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.506269 (E_RNA) where: Base-Base interactions energy: -1275.779 where: short stacking energy: -563.866 Base-Backbone interact. energy: -0.851 local terms energy: -650.875820 where: bonds (distance) C4'-P energy: -133.524 bonds (distance) P-C4' energy: -113.260 flat angles C4'-P-C4' energy: -143.843 flat angles P-C4'-P energy: -98.183 tors. eta vs tors. theta energy: -162.066 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1735.635175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.635175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.673325 (E_RNA) where: Base-Base interactions energy: -1176.001 where: short stacking energy: -525.484 Base-Backbone interact. energy: -2.032 local terms energy: -559.640143 where: bonds (distance) C4'-P energy: -129.036 bonds (distance) P-C4' energy: -107.981 flat angles C4'-P-C4' energy: -115.764 flat angles P-C4'-P energy: -71.041 tors. eta vs tors. theta energy: -135.817 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1587.013113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.013113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.990487 (E_RNA) where: Base-Base interactions energy: -1025.505 where: short stacking energy: -454.630 Base-Backbone interact. energy: -0.508 local terms energy: -565.978036 where: bonds (distance) C4'-P energy: -124.918 bonds (distance) P-C4' energy: -125.471 flat angles C4'-P-C4' energy: -123.694 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -124.310 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1548.724921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.724921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.521364 (E_RNA) where: Base-Base interactions energy: -980.106 where: short stacking energy: -445.053 Base-Backbone interact. energy: -6.414 local terms energy: -567.001369 where: bonds (distance) C4'-P energy: -136.076 bonds (distance) P-C4' energy: -116.304 flat angles C4'-P-C4' energy: -130.636 flat angles P-C4'-P energy: -66.074 tors. eta vs tors. theta energy: -117.912 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1431.773944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.773944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.131428 (E_RNA) where: Base-Base interactions energy: -893.787 where: short stacking energy: -393.282 Base-Backbone interact. energy: -2.170 local terms energy: -543.174512 where: bonds (distance) C4'-P energy: -112.908 bonds (distance) P-C4' energy: -128.406 flat angles C4'-P-C4' energy: -127.841 flat angles P-C4'-P energy: -84.495 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1287.673555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.673555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.087876 (E_RNA) where: Base-Base interactions energy: -815.858 where: short stacking energy: -364.460 Base-Backbone interact. energy: 3.028 local terms energy: -485.257858 where: bonds (distance) C4'-P energy: -114.354 bonds (distance) P-C4' energy: -106.568 flat angles C4'-P-C4' energy: -113.290 flat angles P-C4'-P energy: -78.902 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2407.872239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.872239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.596593 (E_RNA) where: Base-Base interactions energy: -1628.773 where: short stacking energy: -679.616 Base-Backbone interact. energy: -4.635 local terms energy: -779.187720 where: bonds (distance) C4'-P energy: -143.281 bonds (distance) P-C4' energy: -144.715 flat angles C4'-P-C4' energy: -168.695 flat angles P-C4'-P energy: -108.331 tors. eta vs tors. theta energy: -214.166 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2359.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.968470 (E_RNA) where: Base-Base interactions energy: -1621.942 where: short stacking energy: -666.299 Base-Backbone interact. energy: 6.699 local terms energy: -746.725457 where: bonds (distance) C4'-P energy: -130.768 bonds (distance) P-C4' energy: -144.773 flat angles C4'-P-C4' energy: -169.298 flat angles P-C4'-P energy: -101.925 tors. eta vs tors. theta energy: -199.961 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2244.674984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.674984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.873673 (E_RNA) where: Base-Base interactions energy: -1531.352 where: short stacking energy: -643.255 Base-Backbone interact. energy: -7.032 local terms energy: -712.489213 where: bonds (distance) C4'-P energy: -129.304 bonds (distance) P-C4' energy: -129.204 flat angles C4'-P-C4' energy: -155.714 flat angles P-C4'-P energy: -103.880 tors. eta vs tors. theta energy: -194.388 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2129.982026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.982026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.798380 (E_RNA) where: Base-Base interactions energy: -1447.908 where: short stacking energy: -587.217 Base-Backbone interact. energy: -4.255 local terms energy: -680.634642 where: bonds (distance) C4'-P energy: -129.401 bonds (distance) P-C4' energy: -135.116 flat angles C4'-P-C4' energy: -136.922 flat angles P-C4'-P energy: -94.872 tors. eta vs tors. theta energy: -184.324 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1939.670409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.670409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.624719 (E_RNA) where: Base-Base interactions energy: -1293.509 where: short stacking energy: -558.250 Base-Backbone interact. energy: -0.153 local terms energy: -648.962223 where: bonds (distance) C4'-P energy: -129.841 bonds (distance) P-C4' energy: -117.887 flat angles C4'-P-C4' energy: -138.124 flat angles P-C4'-P energy: -89.081 tors. eta vs tors. theta energy: -174.029 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1636.763100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.763100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.736059 (E_RNA) where: Base-Base interactions energy: -1047.220 where: short stacking energy: -460.240 Base-Backbone interact. energy: 7.761 local terms energy: -600.277126 where: bonds (distance) C4'-P energy: -143.166 bonds (distance) P-C4' energy: -116.259 flat angles C4'-P-C4' energy: -116.435 flat angles P-C4'-P energy: -95.645 tors. eta vs tors. theta energy: -128.772 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1716.831362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.831362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.440621 (E_RNA) where: Base-Base interactions energy: -1171.286 where: short stacking energy: -522.971 Base-Backbone interact. energy: -2.989 local terms energy: -546.164767 where: bonds (distance) C4'-P energy: -99.835 bonds (distance) P-C4' energy: -114.576 flat angles C4'-P-C4' energy: -117.730 flat angles P-C4'-P energy: -66.157 tors. eta vs tors. theta energy: -147.866 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1470.223515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.223515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.549121 (E_RNA) where: Base-Base interactions energy: -953.216 where: short stacking energy: -408.531 Base-Backbone interact. energy: -2.941 local terms energy: -519.392536 where: bonds (distance) C4'-P energy: -113.697 bonds (distance) P-C4' energy: -110.609 flat angles C4'-P-C4' energy: -115.620 flat angles P-C4'-P energy: -77.530 tors. eta vs tors. theta energy: -101.936 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1436.745226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.745226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.169841 (E_RNA) where: Base-Base interactions energy: -948.463 where: short stacking energy: -398.478 Base-Backbone interact. energy: -3.022 local terms energy: -500.684658 where: bonds (distance) C4'-P energy: -111.130 bonds (distance) P-C4' energy: -127.568 flat angles C4'-P-C4' energy: -111.857 flat angles P-C4'-P energy: -67.164 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1324.952944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.952944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.372222 (E_RNA) where: Base-Base interactions energy: -865.938 where: short stacking energy: -364.867 Base-Backbone interact. energy: 3.176 local terms energy: -473.610392 where: bonds (distance) C4'-P energy: -100.202 bonds (distance) P-C4' energy: -109.438 flat angles C4'-P-C4' energy: -105.021 flat angles P-C4'-P energy: -69.753 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2440.213570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.213570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.508591 (E_RNA) where: Base-Base interactions energy: -1678.875 where: short stacking energy: -703.587 Base-Backbone interact. energy: -2.387 local terms energy: -763.245798 where: bonds (distance) C4'-P energy: -141.956 bonds (distance) P-C4' energy: -140.752 flat angles C4'-P-C4' energy: -149.096 flat angles P-C4'-P energy: -114.103 tors. eta vs tors. theta energy: -217.338 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2342.252892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.252892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.403433 (E_RNA) where: Base-Base interactions energy: -1645.142 where: short stacking energy: -668.688 Base-Backbone interact. energy: -5.403 local terms energy: -693.859341 where: bonds (distance) C4'-P energy: -113.258 bonds (distance) P-C4' energy: -140.817 flat angles C4'-P-C4' energy: -142.028 flat angles P-C4'-P energy: -90.337 tors. eta vs tors. theta energy: -207.420 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2250.248903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.248903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.585559 (E_RNA) where: Base-Base interactions energy: -1538.352 where: short stacking energy: -655.726 Base-Backbone interact. energy: -1.264 local terms energy: -715.969581 where: bonds (distance) C4'-P energy: -132.527 bonds (distance) P-C4' energy: -146.535 flat angles C4'-P-C4' energy: -141.847 flat angles P-C4'-P energy: -98.832 tors. eta vs tors. theta energy: -196.228 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2174.197846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.197846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.532639 (E_RNA) where: Base-Base interactions energy: -1486.027 where: short stacking energy: -638.387 Base-Backbone interact. energy: -4.050 local terms energy: -686.455277 where: bonds (distance) C4'-P energy: -105.320 bonds (distance) P-C4' energy: -130.934 flat angles C4'-P-C4' energy: -159.665 flat angles P-C4'-P energy: -91.562 tors. eta vs tors. theta energy: -198.975 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1964.934344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.934344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.705649 (E_RNA) where: Base-Base interactions energy: -1286.188 where: short stacking energy: -562.402 Base-Backbone interact. energy: -4.061 local terms energy: -678.456961 where: bonds (distance) C4'-P energy: -131.656 bonds (distance) P-C4' energy: -136.170 flat angles C4'-P-C4' energy: -128.248 flat angles P-C4'-P energy: -104.325 tors. eta vs tors. theta energy: -178.057 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1677.873251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.873251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.943399 (E_RNA) where: Base-Base interactions energy: -1110.590 where: short stacking energy: -458.072 Base-Backbone interact. energy: -4.105 local terms energy: -565.247995 where: bonds (distance) C4'-P energy: -118.578 bonds (distance) P-C4' energy: -119.526 flat angles C4'-P-C4' energy: -141.204 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -127.392 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1757.526299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.526299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.581509 (E_RNA) where: Base-Base interactions energy: -1171.382 where: short stacking energy: -500.956 Base-Backbone interact. energy: -0.709 local terms energy: -587.490496 where: bonds (distance) C4'-P energy: -111.914 bonds (distance) P-C4' energy: -118.949 flat angles C4'-P-C4' energy: -126.201 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -127.791 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1496.886422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.886422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.283949 (E_RNA) where: Base-Base interactions energy: -976.175 where: short stacking energy: -428.087 Base-Backbone interact. energy: -4.188 local terms energy: -528.921687 where: bonds (distance) C4'-P energy: -108.752 bonds (distance) P-C4' energy: -114.535 flat angles C4'-P-C4' energy: -128.299 flat angles P-C4'-P energy: -73.199 tors. eta vs tors. theta energy: -104.138 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1407.035491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.035491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.499363 (E_RNA) where: Base-Base interactions energy: -886.723 where: short stacking energy: -364.221 Base-Backbone interact. energy: 1.477 local terms energy: -535.252536 where: bonds (distance) C4'-P energy: -113.045 bonds (distance) P-C4' energy: -130.765 flat angles C4'-P-C4' energy: -128.699 flat angles P-C4'-P energy: -76.159 tors. eta vs tors. theta energy: -86.585 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1373.862599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.862599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.559043 (E_RNA) where: Base-Base interactions energy: -923.034 where: short stacking energy: -401.451 Base-Backbone interact. energy: 1.162 local terms energy: -458.686779 where: bonds (distance) C4'-P energy: -83.426 bonds (distance) P-C4' energy: -103.931 flat angles C4'-P-C4' energy: -109.414 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2427.168219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.168219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.169433 (E_RNA) where: Base-Base interactions energy: -1686.276 where: short stacking energy: -723.471 Base-Backbone interact. energy: -3.037 local terms energy: -741.857125 where: bonds (distance) C4'-P energy: -125.679 bonds (distance) P-C4' energy: -135.695 flat angles C4'-P-C4' energy: -166.370 flat angles P-C4'-P energy: -106.897 tors. eta vs tors. theta energy: -207.215 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2366.834253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.834253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.036069 (E_RNA) where: Base-Base interactions energy: -1638.041 where: short stacking energy: -669.126 Base-Backbone interact. energy: -1.782 local terms energy: -729.213167 where: bonds (distance) C4'-P energy: -142.382 bonds (distance) P-C4' energy: -132.942 flat angles C4'-P-C4' energy: -146.342 flat angles P-C4'-P energy: -105.552 tors. eta vs tors. theta energy: -201.995 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2244.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.911638 (E_RNA) where: Base-Base interactions energy: -1546.878 where: short stacking energy: -666.666 Base-Backbone interact. energy: -4.404 local terms energy: -698.629581 where: bonds (distance) C4'-P energy: -107.367 bonds (distance) P-C4' energy: -135.309 flat angles C4'-P-C4' energy: -155.639 flat angles P-C4'-P energy: -95.750 tors. eta vs tors. theta energy: -204.564 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2147.904106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.904106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.654160 (E_RNA) where: Base-Base interactions energy: -1470.329 where: short stacking energy: -627.786 Base-Backbone interact. energy: -0.972 local terms energy: -680.352973 where: bonds (distance) C4'-P energy: -117.658 bonds (distance) P-C4' energy: -128.754 flat angles C4'-P-C4' energy: -155.275 flat angles P-C4'-P energy: -98.939 tors. eta vs tors. theta energy: -179.728 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1994.394119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.394119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.169054 (E_RNA) where: Base-Base interactions energy: -1322.898 where: short stacking energy: -578.129 Base-Backbone interact. energy: -3.326 local terms energy: -669.944834 where: bonds (distance) C4'-P energy: -128.680 bonds (distance) P-C4' energy: -134.451 flat angles C4'-P-C4' energy: -153.005 flat angles P-C4'-P energy: -87.674 tors. eta vs tors. theta energy: -166.135 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1665.903535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.903535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.929498 (E_RNA) where: Base-Base interactions energy: -1089.877 where: short stacking energy: -461.422 Base-Backbone interact. energy: 1.237 local terms energy: -580.289191 where: bonds (distance) C4'-P energy: -125.234 bonds (distance) P-C4' energy: -124.361 flat angles C4'-P-C4' energy: -137.169 flat angles P-C4'-P energy: -80.111 tors. eta vs tors. theta energy: -113.415 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1709.252220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.252220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.577090 (E_RNA) where: Base-Base interactions energy: -1130.594 where: short stacking energy: -514.447 Base-Backbone interact. energy: 0.296 local terms energy: -583.279052 where: bonds (distance) C4'-P energy: -118.875 bonds (distance) P-C4' energy: -114.354 flat angles C4'-P-C4' energy: -117.612 flat angles P-C4'-P energy: -79.339 tors. eta vs tors. theta energy: -153.099 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1487.081207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.149446 (E_RNA) where: Base-Base interactions energy: -991.221 where: short stacking energy: -425.113 Base-Backbone interact. energy: -0.347 local terms energy: -499.580919 where: bonds (distance) C4'-P energy: -100.148 bonds (distance) P-C4' energy: -113.698 flat angles C4'-P-C4' energy: -102.563 flat angles P-C4'-P energy: -89.753 tors. eta vs tors. theta energy: -93.418 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1407.390175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.390175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.177074 (E_RNA) where: Base-Base interactions energy: -917.496 where: short stacking energy: -392.743 Base-Backbone interact. energy: -0.777 local terms energy: -499.904285 where: bonds (distance) C4'-P energy: -104.934 bonds (distance) P-C4' energy: -111.550 flat angles C4'-P-C4' energy: -115.425 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -106.720 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1320.481876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.481876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.840226 (E_RNA) where: Base-Base interactions energy: -868.892 where: short stacking energy: -361.292 Base-Backbone interact. energy: -4.217 local terms energy: -455.731094 where: bonds (distance) C4'-P energy: -111.141 bonds (distance) P-C4' energy: -109.356 flat angles C4'-P-C4' energy: -115.208 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -73.914 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2405.777233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.777233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.422463 (E_RNA) where: Base-Base interactions energy: -1659.404 where: short stacking energy: -681.210 Base-Backbone interact. energy: -1.821 local terms energy: -746.197527 where: bonds (distance) C4'-P energy: -136.355 bonds (distance) P-C4' energy: -155.896 flat angles C4'-P-C4' energy: -149.272 flat angles P-C4'-P energy: -105.078 tors. eta vs tors. theta energy: -199.596 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2383.419431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.419431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.862358 (E_RNA) where: Base-Base interactions energy: -1654.341 where: short stacking energy: -708.072 Base-Backbone interact. energy: -5.200 local terms energy: -730.320549 where: bonds (distance) C4'-P energy: -117.745 bonds (distance) P-C4' energy: -134.624 flat angles C4'-P-C4' energy: -157.482 flat angles P-C4'-P energy: -102.054 tors. eta vs tors. theta energy: -218.416 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2262.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.554000 (E_RNA) where: Base-Base interactions energy: -1521.488 where: short stacking energy: -642.366 Base-Backbone interact. energy: -3.466 local terms energy: -744.600263 where: bonds (distance) C4'-P energy: -139.349 bonds (distance) P-C4' energy: -132.320 flat angles C4'-P-C4' energy: -156.577 flat angles P-C4'-P energy: -109.390 tors. eta vs tors. theta energy: -206.964 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2144.026223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.026223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.906133 (E_RNA) where: Base-Base interactions energy: -1460.749 where: short stacking energy: -628.779 Base-Backbone interact. energy: -1.290 local terms energy: -683.866823 where: bonds (distance) C4'-P energy: -120.265 bonds (distance) P-C4' energy: -142.077 flat angles C4'-P-C4' energy: -141.493 flat angles P-C4'-P energy: -98.648 tors. eta vs tors. theta energy: -181.384 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1974.059530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.059530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.305520 (E_RNA) where: Base-Base interactions energy: -1337.577 where: short stacking energy: -577.185 Base-Backbone interact. energy: -0.608 local terms energy: -641.120932 where: bonds (distance) C4'-P energy: -119.007 bonds (distance) P-C4' energy: -128.277 flat angles C4'-P-C4' energy: -139.203 flat angles P-C4'-P energy: -90.989 tors. eta vs tors. theta energy: -163.644 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1664.871041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.871041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.637808 (E_RNA) where: Base-Base interactions energy: -1098.785 where: short stacking energy: -494.646 Base-Backbone interact. energy: -3.072 local terms energy: -567.780967 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -138.804 flat angles C4'-P-C4' energy: -119.060 flat angles P-C4'-P energy: -80.480 tors. eta vs tors. theta energy: -123.730 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1778.796616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.796616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.010054 (E_RNA) where: Base-Base interactions energy: -1199.294 where: short stacking energy: -518.164 Base-Backbone interact. energy: -0.956 local terms energy: -582.760025 where: bonds (distance) C4'-P energy: -119.875 bonds (distance) P-C4' energy: -111.324 flat angles C4'-P-C4' energy: -133.838 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -137.270 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1535.672781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.672781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.207752 (E_RNA) where: Base-Base interactions energy: -992.941 where: short stacking energy: -424.948 Base-Backbone interact. energy: -4.482 local terms energy: -541.784934 where: bonds (distance) C4'-P energy: -102.090 bonds (distance) P-C4' energy: -111.286 flat angles C4'-P-C4' energy: -125.216 flat angles P-C4'-P energy: -103.323 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1341.824819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.824819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.370293 (E_RNA) where: Base-Base interactions energy: -870.389 where: short stacking energy: -369.850 Base-Backbone interact. energy: -1.372 local terms energy: -485.608760 where: bonds (distance) C4'-P energy: -104.788 bonds (distance) P-C4' energy: -117.722 flat angles C4'-P-C4' energy: -122.019 flat angles P-C4'-P energy: -66.469 tors. eta vs tors. theta energy: -74.611 Dist. restrs. and SS energy: 15.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1318.415986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.415986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.771326 (E_RNA) where: Base-Base interactions energy: -852.056 where: short stacking energy: -368.880 Base-Backbone interact. energy: -1.632 local terms energy: -474.083097 where: bonds (distance) C4'-P energy: -93.719 bonds (distance) P-C4' energy: -131.546 flat angles C4'-P-C4' energy: -117.461 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2427.868454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.868454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.500377 (E_RNA) where: Base-Base interactions energy: -1663.805 where: short stacking energy: -679.055 Base-Backbone interact. energy: -3.899 local terms energy: -761.796438 where: bonds (distance) C4'-P energy: -132.509 bonds (distance) P-C4' energy: -144.341 flat angles C4'-P-C4' energy: -169.105 flat angles P-C4'-P energy: -113.171 tors. eta vs tors. theta energy: -202.671 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2338.818406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.818406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.408143 (E_RNA) where: Base-Base interactions energy: -1625.609 where: short stacking energy: -701.322 Base-Backbone interact. energy: -2.566 local terms energy: -715.232662 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -135.027 flat angles C4'-P-C4' energy: -155.692 flat angles P-C4'-P energy: -99.426 tors. eta vs tors. theta energy: -208.285 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2282.566255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.566255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.798835 (E_RNA) where: Base-Base interactions energy: -1566.453 where: short stacking energy: -651.333 Base-Backbone interact. energy: -6.528 local terms energy: -713.817020 where: bonds (distance) C4'-P energy: -121.207 bonds (distance) P-C4' energy: -132.180 flat angles C4'-P-C4' energy: -143.900 flat angles P-C4'-P energy: -105.847 tors. eta vs tors. theta energy: -210.682 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2141.320606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.320606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.896702 (E_RNA) where: Base-Base interactions energy: -1477.090 where: short stacking energy: -630.299 Base-Backbone interact. energy: -2.172 local terms energy: -663.635250 where: bonds (distance) C4'-P energy: -134.773 bonds (distance) P-C4' energy: -105.540 flat angles C4'-P-C4' energy: -143.306 flat angles P-C4'-P energy: -91.480 tors. eta vs tors. theta energy: -188.537 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1905.906384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.906384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.297295 (E_RNA) where: Base-Base interactions energy: -1298.267 where: short stacking energy: -538.324 Base-Backbone interact. energy: -1.614 local terms energy: -611.415886 where: bonds (distance) C4'-P energy: -115.194 bonds (distance) P-C4' energy: -111.217 flat angles C4'-P-C4' energy: -146.672 flat angles P-C4'-P energy: -84.599 tors. eta vs tors. theta energy: -153.734 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1793.032874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.032874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.918139 (E_RNA) where: Base-Base interactions energy: -1196.903 where: short stacking energy: -533.145 Base-Backbone interact. energy: -2.135 local terms energy: -596.880381 where: bonds (distance) C4'-P energy: -116.251 bonds (distance) P-C4' energy: -127.142 flat angles C4'-P-C4' energy: -127.656 flat angles P-C4'-P energy: -85.456 tors. eta vs tors. theta energy: -140.375 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1621.029586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.029586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.847434 (E_RNA) where: Base-Base interactions energy: -1043.478 where: short stacking energy: -503.913 Base-Backbone interact. energy: -0.549 local terms energy: -580.820106 where: bonds (distance) C4'-P energy: -123.408 bonds (distance) P-C4' energy: -125.015 flat angles C4'-P-C4' energy: -134.340 flat angles P-C4'-P energy: -75.462 tors. eta vs tors. theta energy: -122.595 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1475.030746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.030746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.843548 (E_RNA) where: Base-Base interactions energy: -964.415 where: short stacking energy: -396.746 Base-Backbone interact. energy: -2.787 local terms energy: -509.641598 where: bonds (distance) C4'-P energy: -112.536 bonds (distance) P-C4' energy: -118.767 flat angles C4'-P-C4' energy: -117.549 flat angles P-C4'-P energy: -73.493 tors. eta vs tors. theta energy: -87.297 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1287.975540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.975540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.436397 (E_RNA) where: Base-Base interactions energy: -822.409 where: short stacking energy: -357.828 Base-Backbone interact. energy: 1.544 local terms energy: -475.571072 where: bonds (distance) C4'-P energy: -113.827 bonds (distance) P-C4' energy: -106.539 flat angles C4'-P-C4' energy: -118.766 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1292.868553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.868553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.393485 (E_RNA) where: Base-Base interactions energy: -853.697 where: short stacking energy: -354.521 Base-Backbone interact. energy: 0.056 local terms energy: -455.752394 where: bonds (distance) C4'-P energy: -103.117 bonds (distance) P-C4' energy: -95.688 flat angles C4'-P-C4' energy: -123.724 flat angles P-C4'-P energy: -61.756 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 16.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2437.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.135483 (E_RNA) where: Base-Base interactions energy: -1696.616 where: short stacking energy: -722.326 Base-Backbone interact. energy: -7.093 local terms energy: -735.426965 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -139.641 flat angles C4'-P-C4' energy: -138.328 flat angles P-C4'-P energy: -84.583 tors. eta vs tors. theta energy: -224.248 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2338.030328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.030328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.972031 (E_RNA) where: Base-Base interactions energy: -1591.763 where: short stacking energy: -661.757 Base-Backbone interact. energy: -1.756 local terms energy: -750.453278 where: bonds (distance) C4'-P energy: -135.289 bonds (distance) P-C4' energy: -146.532 flat angles C4'-P-C4' energy: -152.704 flat angles P-C4'-P energy: -105.529 tors. eta vs tors. theta energy: -210.400 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2224.147369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.147369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.428164 (E_RNA) where: Base-Base interactions energy: -1527.952 where: short stacking energy: -633.696 Base-Backbone interact. energy: -2.754 local terms energy: -699.722191 where: bonds (distance) C4'-P energy: -127.130 bonds (distance) P-C4' energy: -124.602 flat angles C4'-P-C4' energy: -139.745 flat angles P-C4'-P energy: -114.487 tors. eta vs tors. theta energy: -193.759 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2153.302067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.302067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.243847 (E_RNA) where: Base-Base interactions energy: -1459.621 where: short stacking energy: -608.769 Base-Backbone interact. energy: -5.140 local terms energy: -691.483053 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -127.252 flat angles C4'-P-C4' energy: -150.467 flat angles P-C4'-P energy: -90.640 tors. eta vs tors. theta energy: -194.466 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1923.015164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.015164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.455273 (E_RNA) where: Base-Base interactions energy: -1282.166 where: short stacking energy: -536.282 Base-Backbone interact. energy: 1.384 local terms energy: -649.672797 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -138.573 flat angles C4'-P-C4' energy: -139.104 flat angles P-C4'-P energy: -93.615 tors. eta vs tors. theta energy: -161.845 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1795.617371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.617371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.434356 (E_RNA) where: Base-Base interactions energy: -1178.567 where: short stacking energy: -513.608 Base-Backbone interact. energy: -2.192 local terms energy: -620.675849 where: bonds (distance) C4'-P energy: -122.808 bonds (distance) P-C4' energy: -117.597 flat angles C4'-P-C4' energy: -152.209 flat angles P-C4'-P energy: -85.468 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1562.411985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.411985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.702839 (E_RNA) where: Base-Base interactions energy: -1017.217 where: short stacking energy: -467.159 Base-Backbone interact. energy: -1.032 local terms energy: -551.454554 where: bonds (distance) C4'-P energy: -122.052 bonds (distance) P-C4' energy: -126.665 flat angles C4'-P-C4' energy: -122.141 flat angles P-C4'-P energy: -61.409 tors. eta vs tors. theta energy: -119.188 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1529.890686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.890686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.377256 (E_RNA) where: Base-Base interactions energy: -996.589 where: short stacking energy: -430.991 Base-Backbone interact. energy: -1.908 local terms energy: -534.880239 where: bonds (distance) C4'-P energy: -124.972 bonds (distance) P-C4' energy: -118.057 flat angles C4'-P-C4' energy: -119.358 flat angles P-C4'-P energy: -77.555 tors. eta vs tors. theta energy: -94.938 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1269.047123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.047123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.266948 (E_RNA) where: Base-Base interactions energy: -812.045 where: short stacking energy: -349.318 Base-Backbone interact. energy: -0.424 local terms energy: -479.798647 where: bonds (distance) C4'-P energy: -104.000 bonds (distance) P-C4' energy: -117.007 flat angles C4'-P-C4' energy: -106.013 flat angles P-C4'-P energy: -71.850 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 23.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1267.789126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.789126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.404165 (E_RNA) where: Base-Base interactions energy: -795.809 where: short stacking energy: -343.544 Base-Backbone interact. energy: -0.604 local terms energy: -480.990493 where: bonds (distance) C4'-P energy: -113.065 bonds (distance) P-C4' energy: -135.053 flat angles C4'-P-C4' energy: -101.065 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2457.974972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.986714 (E_RNA) where: Base-Base interactions energy: -1710.916 where: short stacking energy: -731.641 Base-Backbone interact. energy: -0.670 local terms energy: -748.400686 where: bonds (distance) C4'-P energy: -126.895 bonds (distance) P-C4' energy: -141.707 flat angles C4'-P-C4' energy: -164.117 flat angles P-C4'-P energy: -94.715 tors. eta vs tors. theta energy: -220.967 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2349.484627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.484627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.619362 (E_RNA) where: Base-Base interactions energy: -1633.679 where: short stacking energy: -700.324 Base-Backbone interact. energy: 1.107 local terms energy: -722.047933 where: bonds (distance) C4'-P energy: -127.620 bonds (distance) P-C4' energy: -125.775 flat angles C4'-P-C4' energy: -147.106 flat angles P-C4'-P energy: -102.654 tors. eta vs tors. theta energy: -218.894 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2261.505070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.505070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.588499 (E_RNA) where: Base-Base interactions energy: -1539.772 where: short stacking energy: -663.559 Base-Backbone interact. energy: -6.486 local terms energy: -723.330231 where: bonds (distance) C4'-P energy: -113.992 bonds (distance) P-C4' energy: -136.868 flat angles C4'-P-C4' energy: -148.967 flat angles P-C4'-P energy: -110.361 tors. eta vs tors. theta energy: -213.143 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2123.608820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.608820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.979160 (E_RNA) where: Base-Base interactions energy: -1425.849 where: short stacking energy: -608.877 Base-Backbone interact. energy: -5.906 local terms energy: -694.223769 where: bonds (distance) C4'-P energy: -127.867 bonds (distance) P-C4' energy: -126.071 flat angles C4'-P-C4' energy: -159.220 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -190.607 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1923.991873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.991873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.125188 (E_RNA) where: Base-Base interactions energy: -1281.281 where: short stacking energy: -559.054 Base-Backbone interact. energy: -1.007 local terms energy: -649.837347 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -138.612 flat angles C4'-P-C4' energy: -146.332 flat angles P-C4'-P energy: -78.016 tors. eta vs tors. theta energy: -163.952 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1821.167634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.666598 (E_RNA) where: Base-Base interactions energy: -1195.476 where: short stacking energy: -504.259 Base-Backbone interact. energy: 1.999 local terms energy: -630.190002 where: bonds (distance) C4'-P energy: -102.919 bonds (distance) P-C4' energy: -144.500 flat angles C4'-P-C4' energy: -138.416 flat angles P-C4'-P energy: -88.766 tors. eta vs tors. theta energy: -155.588 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1603.514603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.514603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.724002 (E_RNA) where: Base-Base interactions energy: -1043.598 where: short stacking energy: -471.302 Base-Backbone interact. energy: -1.895 local terms energy: -561.230204 where: bonds (distance) C4'-P energy: -104.230 bonds (distance) P-C4' energy: -129.003 flat angles C4'-P-C4' energy: -126.528 flat angles P-C4'-P energy: -77.199 tors. eta vs tors. theta energy: -124.271 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1499.964477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.964477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.256670 (E_RNA) where: Base-Base interactions energy: -988.725 where: short stacking energy: -422.179 Base-Backbone interact. energy: 2.641 local terms energy: -520.171804 where: bonds (distance) C4'-P energy: -102.469 bonds (distance) P-C4' energy: -127.882 flat angles C4'-P-C4' energy: -124.541 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1362.646321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.646321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.269171 (E_RNA) where: Base-Base interactions energy: -859.046 where: short stacking energy: -372.035 Base-Backbone interact. energy: -4.470 local terms energy: -509.753437 where: bonds (distance) C4'-P energy: -119.786 bonds (distance) P-C4' energy: -106.686 flat angles C4'-P-C4' energy: -120.129 flat angles P-C4'-P energy: -75.206 tors. eta vs tors. theta energy: -87.946 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1264.046019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.046019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.758856 (E_RNA) where: Base-Base interactions energy: -803.318 where: short stacking energy: -329.948 Base-Backbone interact. energy: -2.286 local terms energy: -476.155290 where: bonds (distance) C4'-P energy: -123.568 bonds (distance) P-C4' energy: -109.164 flat angles C4'-P-C4' energy: -100.671 flat angles P-C4'-P energy: -72.794 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 17.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2457.703570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.703570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.286686 (E_RNA) where: Base-Base interactions energy: -1707.347 where: short stacking energy: -690.689 Base-Backbone interact. energy: -1.359 local terms energy: -750.581229 where: bonds (distance) C4'-P energy: -133.316 bonds (distance) P-C4' energy: -123.740 flat angles C4'-P-C4' energy: -158.758 flat angles P-C4'-P energy: -115.968 tors. eta vs tors. theta energy: -218.799 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2344.054162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.054162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.023869 (E_RNA) where: Base-Base interactions energy: -1593.194 where: short stacking energy: -687.047 Base-Backbone interact. energy: -2.303 local terms energy: -753.526189 where: bonds (distance) C4'-P energy: -120.014 bonds (distance) P-C4' energy: -152.933 flat angles C4'-P-C4' energy: -156.458 flat angles P-C4'-P energy: -100.326 tors. eta vs tors. theta energy: -223.796 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2267.149217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.149217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.715158 (E_RNA) where: Base-Base interactions energy: -1543.955 where: short stacking energy: -676.695 Base-Backbone interact. energy: -4.325 local terms energy: -722.434867 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -129.880 flat angles C4'-P-C4' energy: -148.282 flat angles P-C4'-P energy: -100.593 tors. eta vs tors. theta energy: -220.638 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2086.542799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.542799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.419240 (E_RNA) where: Base-Base interactions energy: -1428.695 where: short stacking energy: -604.737 Base-Backbone interact. energy: -0.360 local terms energy: -660.364279 where: bonds (distance) C4'-P energy: -115.323 bonds (distance) P-C4' energy: -133.598 flat angles C4'-P-C4' energy: -145.924 flat angles P-C4'-P energy: -85.574 tors. eta vs tors. theta energy: -179.945 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1919.710883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.710883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.320258 (E_RNA) where: Base-Base interactions energy: -1282.284 where: short stacking energy: -536.820 Base-Backbone interact. energy: -2.742 local terms energy: -638.293849 where: bonds (distance) C4'-P energy: -139.317 bonds (distance) P-C4' energy: -118.815 flat angles C4'-P-C4' energy: -133.724 flat angles P-C4'-P energy: -85.781 tors. eta vs tors. theta energy: -160.657 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1768.208026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.208026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.059669 (E_RNA) where: Base-Base interactions energy: -1204.153 where: short stacking energy: -511.302 Base-Backbone interact. energy: -0.685 local terms energy: -568.221754 where: bonds (distance) C4'-P energy: -99.764 bonds (distance) P-C4' energy: -119.403 flat angles C4'-P-C4' energy: -120.387 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -146.339 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1595.235542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.235542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.692615 (E_RNA) where: Base-Base interactions energy: -1040.150 where: short stacking energy: -458.432 Base-Backbone interact. energy: 5.131 local terms energy: -561.673398 where: bonds (distance) C4'-P energy: -113.515 bonds (distance) P-C4' energy: -146.821 flat angles C4'-P-C4' energy: -120.067 flat angles P-C4'-P energy: -79.920 tors. eta vs tors. theta energy: -101.350 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1536.157604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.157604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.740460 (E_RNA) where: Base-Base interactions energy: -984.664 where: short stacking energy: -432.729 Base-Backbone interact. energy: -4.814 local terms energy: -551.262868 where: bonds (distance) C4'-P energy: -117.504 bonds (distance) P-C4' energy: -115.379 flat angles C4'-P-C4' energy: -133.625 flat angles P-C4'-P energy: -77.484 tors. eta vs tors. theta energy: -107.271 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1332.638019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.638019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.161780 (E_RNA) where: Base-Base interactions energy: -874.444 where: short stacking energy: -383.233 Base-Backbone interact. energy: 3.458 local terms energy: -473.175529 where: bonds (distance) C4'-P energy: -110.067 bonds (distance) P-C4' energy: -111.810 flat angles C4'-P-C4' energy: -132.234 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1237.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.438562 (E_RNA) where: Base-Base interactions energy: -794.773 where: short stacking energy: -334.051 Base-Backbone interact. energy: -0.304 local terms energy: -455.362018 where: bonds (distance) C4'-P energy: -109.969 bonds (distance) P-C4' energy: -118.354 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -64.000 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2449.395898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.395898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.054826 (E_RNA) where: Base-Base interactions energy: -1690.102 where: short stacking energy: -716.268 Base-Backbone interact. energy: -4.982 local terms energy: -755.971045 where: bonds (distance) C4'-P energy: -134.022 bonds (distance) P-C4' energy: -130.085 flat angles C4'-P-C4' energy: -169.030 flat angles P-C4'-P energy: -101.066 tors. eta vs tors. theta energy: -221.768 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2363.025693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.025693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.793255 (E_RNA) where: Base-Base interactions energy: -1617.400 where: short stacking energy: -723.716 Base-Backbone interact. energy: -2.177 local terms energy: -748.216843 where: bonds (distance) C4'-P energy: -134.994 bonds (distance) P-C4' energy: -141.926 flat angles C4'-P-C4' energy: -151.162 flat angles P-C4'-P energy: -101.298 tors. eta vs tors. theta energy: -218.836 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2261.440750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.440750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.206164 (E_RNA) where: Base-Base interactions energy: -1529.696 where: short stacking energy: -654.897 Base-Backbone interact. energy: -7.208 local terms energy: -730.302092 where: bonds (distance) C4'-P energy: -127.038 bonds (distance) P-C4' energy: -141.361 flat angles C4'-P-C4' energy: -156.385 flat angles P-C4'-P energy: -95.812 tors. eta vs tors. theta energy: -209.706 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2105.720329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.720329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.323066 (E_RNA) where: Base-Base interactions energy: -1435.972 where: short stacking energy: -611.187 Base-Backbone interact. energy: -0.368 local terms energy: -671.983023 where: bonds (distance) C4'-P energy: -121.505 bonds (distance) P-C4' energy: -126.736 flat angles C4'-P-C4' energy: -144.077 flat angles P-C4'-P energy: -88.647 tors. eta vs tors. theta energy: -191.019 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1951.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.152974 (E_RNA) where: Base-Base interactions energy: -1299.081 where: short stacking energy: -565.854 Base-Backbone interact. energy: -3.610 local terms energy: -653.462056 where: bonds (distance) C4'-P energy: -128.188 bonds (distance) P-C4' energy: -124.378 flat angles C4'-P-C4' energy: -141.206 flat angles P-C4'-P energy: -82.889 tors. eta vs tors. theta energy: -176.801 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1855.223829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.223829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.615572 (E_RNA) where: Base-Base interactions energy: -1246.806 where: short stacking energy: -526.288 Base-Backbone interact. energy: -1.209 local terms energy: -612.600051 where: bonds (distance) C4'-P energy: -107.787 bonds (distance) P-C4' energy: -129.363 flat angles C4'-P-C4' energy: -129.141 flat angles P-C4'-P energy: -89.393 tors. eta vs tors. theta energy: -156.915 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1630.214128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.214128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.835862 (E_RNA) where: Base-Base interactions energy: -1084.314 where: short stacking energy: -458.860 Base-Backbone interact. energy: -0.976 local terms energy: -547.545488 where: bonds (distance) C4'-P energy: -123.026 bonds (distance) P-C4' energy: -130.514 flat angles C4'-P-C4' energy: -114.093 flat angles P-C4'-P energy: -63.870 tors. eta vs tors. theta energy: -116.042 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1504.218170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.218170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.179637 (E_RNA) where: Base-Base interactions energy: -969.002 where: short stacking energy: -429.640 Base-Backbone interact. energy: -3.039 local terms energy: -535.138840 where: bonds (distance) C4'-P energy: -116.062 bonds (distance) P-C4' energy: -110.574 flat angles C4'-P-C4' energy: -117.883 flat angles P-C4'-P energy: -77.906 tors. eta vs tors. theta energy: -112.715 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1365.799745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.799745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.999936 (E_RNA) where: Base-Base interactions energy: -895.551 where: short stacking energy: -366.544 Base-Backbone interact. energy: -0.884 local terms energy: -480.564259 where: bonds (distance) C4'-P energy: -110.471 bonds (distance) P-C4' energy: -114.596 flat angles C4'-P-C4' energy: -105.047 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -89.888 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1222.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.232022 (E_RNA) where: Base-Base interactions energy: -807.973 where: short stacking energy: -369.154 Base-Backbone interact. energy: -4.112 local terms energy: -430.146462 where: bonds (distance) C4'-P energy: -88.038 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -100.256 flat angles P-C4'-P energy: -66.750 tors. eta vs tors. theta energy: -72.996 Dist. restrs. and SS energy: 20.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2421.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.801839 (E_RNA) where: Base-Base interactions energy: -1648.336 where: short stacking energy: -681.141 Base-Backbone interact. energy: -2.678 local terms energy: -771.788312 where: bonds (distance) C4'-P energy: -140.778 bonds (distance) P-C4' energy: -142.714 flat angles C4'-P-C4' energy: -165.163 flat angles P-C4'-P energy: -108.829 tors. eta vs tors. theta energy: -214.304 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2370.338644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.338644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.229474 (E_RNA) where: Base-Base interactions energy: -1623.010 where: short stacking energy: -702.230 Base-Backbone interact. energy: -0.011 local terms energy: -751.208482 where: bonds (distance) C4'-P energy: -145.301 bonds (distance) P-C4' energy: -129.487 flat angles C4'-P-C4' energy: -150.675 flat angles P-C4'-P energy: -108.169 tors. eta vs tors. theta energy: -217.576 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2279.597466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.597466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.131311 (E_RNA) where: Base-Base interactions energy: -1565.584 where: short stacking energy: -667.286 Base-Backbone interact. energy: 2.467 local terms energy: -723.014252 where: bonds (distance) C4'-P energy: -138.439 bonds (distance) P-C4' energy: -107.989 flat angles C4'-P-C4' energy: -158.467 flat angles P-C4'-P energy: -106.956 tors. eta vs tors. theta energy: -211.163 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2112.278383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.278383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.774243 (E_RNA) where: Base-Base interactions energy: -1463.454 where: short stacking energy: -609.652 Base-Backbone interact. energy: -0.753 local terms energy: -649.567442 where: bonds (distance) C4'-P energy: -109.060 bonds (distance) P-C4' energy: -136.377 flat angles C4'-P-C4' energy: -128.455 flat angles P-C4'-P energy: -98.452 tors. eta vs tors. theta energy: -177.223 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1944.170392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.170392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.282451 (E_RNA) where: Base-Base interactions energy: -1317.766 where: short stacking energy: -549.691 Base-Backbone interact. energy: -0.783 local terms energy: -628.733872 where: bonds (distance) C4'-P energy: -103.118 bonds (distance) P-C4' energy: -131.851 flat angles C4'-P-C4' energy: -138.500 flat angles P-C4'-P energy: -89.582 tors. eta vs tors. theta energy: -165.683 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1812.997846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.997846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.290461 (E_RNA) where: Base-Base interactions energy: -1211.264 where: short stacking energy: -511.219 Base-Backbone interact. energy: 0.491 local terms energy: -604.517900 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -114.837 flat angles C4'-P-C4' energy: -140.321 flat angles P-C4'-P energy: -96.244 tors. eta vs tors. theta energy: -131.899 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1669.643504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.643504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.917702 (E_RNA) where: Base-Base interactions energy: -1083.913 where: short stacking energy: -476.036 Base-Backbone interact. energy: 4.450 local terms energy: -593.454198 where: bonds (distance) C4'-P energy: -124.938 bonds (distance) P-C4' energy: -122.250 flat angles C4'-P-C4' energy: -132.734 flat angles P-C4'-P energy: -78.990 tors. eta vs tors. theta energy: -134.542 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1539.051171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.051171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.749271 (E_RNA) where: Base-Base interactions energy: -1021.304 where: short stacking energy: -433.204 Base-Backbone interact. energy: 4.700 local terms energy: -525.145454 where: bonds (distance) C4'-P energy: -113.226 bonds (distance) P-C4' energy: -122.458 flat angles C4'-P-C4' energy: -108.927 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -116.821 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1354.146333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.146333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.825453 (E_RNA) where: Base-Base interactions energy: -866.106 where: short stacking energy: -372.384 Base-Backbone interact. energy: -1.711 local terms energy: -506.008188 where: bonds (distance) C4'-P energy: -95.575 bonds (distance) P-C4' energy: -115.986 flat angles C4'-P-C4' energy: -125.670 flat angles P-C4'-P energy: -78.626 tors. eta vs tors. theta energy: -90.152 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1200.057539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.057539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.796312 (E_RNA) where: Base-Base interactions energy: -763.879 where: short stacking energy: -320.293 Base-Backbone interact. energy: 4.310 local terms energy: -462.227175 where: bonds (distance) C4'-P energy: -112.804 bonds (distance) P-C4' energy: -110.183 flat angles C4'-P-C4' energy: -104.490 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 21.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2404.349426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.349426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.542259 (E_RNA) where: Base-Base interactions energy: -1665.869 where: short stacking energy: -699.431 Base-Backbone interact. energy: -2.249 local terms energy: -738.424928 where: bonds (distance) C4'-P energy: -145.357 bonds (distance) P-C4' energy: -124.266 flat angles C4'-P-C4' energy: -152.983 flat angles P-C4'-P energy: -96.601 tors. eta vs tors. theta energy: -219.217 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2331.808996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.808996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.199080 (E_RNA) where: Base-Base interactions energy: -1582.450 where: short stacking energy: -661.190 Base-Backbone interact. energy: -3.491 local terms energy: -752.257419 where: bonds (distance) C4'-P energy: -127.459 bonds (distance) P-C4' energy: -136.261 flat angles C4'-P-C4' energy: -164.273 flat angles P-C4'-P energy: -115.056 tors. eta vs tors. theta energy: -209.209 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2315.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.782698 (E_RNA) where: Base-Base interactions energy: -1606.993 where: short stacking energy: -679.532 Base-Backbone interact. energy: -0.292 local terms energy: -713.497697 where: bonds (distance) C4'-P energy: -129.633 bonds (distance) P-C4' energy: -126.338 flat angles C4'-P-C4' energy: -156.733 flat angles P-C4'-P energy: -94.505 tors. eta vs tors. theta energy: -206.289 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2098.682552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.682552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.825504 (E_RNA) where: Base-Base interactions energy: -1419.671 where: short stacking energy: -619.779 Base-Backbone interact. energy: -2.605 local terms energy: -679.549740 where: bonds (distance) C4'-P energy: -128.724 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -132.303 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -183.667 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1966.320635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.320635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.611091 (E_RNA) where: Base-Base interactions energy: -1293.938 where: short stacking energy: -552.386 Base-Backbone interact. energy: -4.456 local terms energy: -673.216878 where: bonds (distance) C4'-P energy: -134.834 bonds (distance) P-C4' energy: -130.594 flat angles C4'-P-C4' energy: -152.903 flat angles P-C4'-P energy: -86.614 tors. eta vs tors. theta energy: -168.273 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1848.485561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.485561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.881226 (E_RNA) where: Base-Base interactions energy: -1239.892 where: short stacking energy: -534.201 Base-Backbone interact. energy: 2.023 local terms energy: -613.012368 where: bonds (distance) C4'-P energy: -113.652 bonds (distance) P-C4' energy: -140.029 flat angles C4'-P-C4' energy: -134.973 flat angles P-C4'-P energy: -81.574 tors. eta vs tors. theta energy: -142.785 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1629.952637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.952637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.144596 (E_RNA) where: Base-Base interactions energy: -1091.197 where: short stacking energy: -474.960 Base-Backbone interact. energy: 3.005 local terms energy: -543.952195 where: bonds (distance) C4'-P energy: -114.928 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -117.092 flat angles P-C4'-P energy: -82.648 tors. eta vs tors. theta energy: -121.137 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1513.976579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.685363 (E_RNA) where: Base-Base interactions energy: -1015.693 where: short stacking energy: -452.025 Base-Backbone interact. energy: -0.913 local terms energy: -501.079682 where: bonds (distance) C4'-P energy: -97.545 bonds (distance) P-C4' energy: -104.754 flat angles C4'-P-C4' energy: -111.906 flat angles P-C4'-P energy: -74.763 tors. eta vs tors. theta energy: -112.113 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1397.179113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.179113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.396693 (E_RNA) where: Base-Base interactions energy: -908.968 where: short stacking energy: -401.020 Base-Backbone interact. energy: -2.368 local terms energy: -497.060708 where: bonds (distance) C4'-P energy: -120.811 bonds (distance) P-C4' energy: -103.887 flat angles C4'-P-C4' energy: -106.872 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1283.016719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.016719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.615977 (E_RNA) where: Base-Base interactions energy: -822.346 where: short stacking energy: -345.659 Base-Backbone interact. energy: -0.289 local terms energy: -479.981609 where: bonds (distance) C4'-P energy: -97.510 bonds (distance) P-C4' energy: -128.015 flat angles C4'-P-C4' energy: -124.688 flat angles P-C4'-P energy: -61.015 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: 19.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2462.875451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.875451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.087920 (E_RNA) where: Base-Base interactions energy: -1701.219 where: short stacking energy: -688.374 Base-Backbone interact. energy: 3.494 local terms energy: -766.363215 where: bonds (distance) C4'-P energy: -136.422 bonds (distance) P-C4' energy: -153.884 flat angles C4'-P-C4' energy: -150.994 flat angles P-C4'-P energy: -107.435 tors. eta vs tors. theta energy: -217.628 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2333.224473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.224473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.077927 (E_RNA) where: Base-Base interactions energy: -1592.155 where: short stacking energy: -681.570 Base-Backbone interact. energy: -3.615 local terms energy: -744.308527 where: bonds (distance) C4'-P energy: -117.501 bonds (distance) P-C4' energy: -136.028 flat angles C4'-P-C4' energy: -159.786 flat angles P-C4'-P energy: -113.048 tors. eta vs tors. theta energy: -217.946 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2273.380990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.380990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.740420 (E_RNA) where: Base-Base interactions energy: -1540.694 where: short stacking energy: -658.743 Base-Backbone interact. energy: -3.707 local terms energy: -733.339825 where: bonds (distance) C4'-P energy: -139.895 bonds (distance) P-C4' energy: -131.642 flat angles C4'-P-C4' energy: -146.721 flat angles P-C4'-P energy: -99.653 tors. eta vs tors. theta energy: -215.430 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2142.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.675423 (E_RNA) where: Base-Base interactions energy: -1470.756 where: short stacking energy: -608.342 Base-Backbone interact. energy: -5.220 local terms energy: -668.699407 where: bonds (distance) C4'-P energy: -122.951 bonds (distance) P-C4' energy: -128.335 flat angles C4'-P-C4' energy: -143.804 flat angles P-C4'-P energy: -98.212 tors. eta vs tors. theta energy: -175.398 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1953.203551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.203551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.644543 (E_RNA) where: Base-Base interactions energy: -1338.378 where: short stacking energy: -559.423 Base-Backbone interact. energy: -0.810 local terms energy: -618.457130 where: bonds (distance) C4'-P energy: -120.890 bonds (distance) P-C4' energy: -117.099 flat angles C4'-P-C4' energy: -121.230 flat angles P-C4'-P energy: -103.949 tors. eta vs tors. theta energy: -155.289 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1922.740507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.772647 (E_RNA) where: Base-Base interactions energy: -1302.025 where: short stacking energy: -587.605 Base-Backbone interact. energy: 4.676 local terms energy: -628.423854 where: bonds (distance) C4'-P energy: -120.888 bonds (distance) P-C4' energy: -114.237 flat angles C4'-P-C4' energy: -138.260 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -173.746 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1660.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.433483 (E_RNA) where: Base-Base interactions energy: -1093.759 where: short stacking energy: -442.132 Base-Backbone interact. energy: 2.298 local terms energy: -571.972313 where: bonds (distance) C4'-P energy: -113.735 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -139.917 flat angles P-C4'-P energy: -76.570 tors. eta vs tors. theta energy: -116.791 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1479.060919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.060919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.912320 (E_RNA) where: Base-Base interactions energy: -987.623 where: short stacking energy: -441.043 Base-Backbone interact. energy: -0.683 local terms energy: -495.606021 where: bonds (distance) C4'-P energy: -97.583 bonds (distance) P-C4' energy: -111.470 flat angles C4'-P-C4' energy: -117.864 flat angles P-C4'-P energy: -64.672 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1385.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.934845 (E_RNA) where: Base-Base interactions energy: -913.509 where: short stacking energy: -395.265 Base-Backbone interact. energy: -2.481 local terms energy: -476.944533 where: bonds (distance) C4'-P energy: -120.883 bonds (distance) P-C4' energy: -108.792 flat angles C4'-P-C4' energy: -111.322 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1214.119354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.119354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.145883 (E_RNA) where: Base-Base interactions energy: -803.573 where: short stacking energy: -338.560 Base-Backbone interact. energy: 9.508 local terms energy: -428.080884 where: bonds (distance) C4'-P energy: -97.434 bonds (distance) P-C4' energy: -102.883 flat angles C4'-P-C4' energy: -101.199 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2436.534207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.534207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.149736 (E_RNA) where: Base-Base interactions energy: -1703.238 where: short stacking energy: -696.731 Base-Backbone interact. energy: -4.218 local terms energy: -730.693679 where: bonds (distance) C4'-P energy: -141.110 bonds (distance) P-C4' energy: -132.843 flat angles C4'-P-C4' energy: -151.062 flat angles P-C4'-P energy: -85.208 tors. eta vs tors. theta energy: -220.472 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2304.429361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.835603 (E_RNA) where: Base-Base interactions energy: -1572.950 where: short stacking energy: -653.906 Base-Backbone interact. energy: -4.493 local terms energy: -736.392705 where: bonds (distance) C4'-P energy: -140.080 bonds (distance) P-C4' energy: -127.332 flat angles C4'-P-C4' energy: -154.747 flat angles P-C4'-P energy: -106.098 tors. eta vs tors. theta energy: -208.135 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2249.924119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.924119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.021690 (E_RNA) where: Base-Base interactions energy: -1569.727 where: short stacking energy: -643.828 Base-Backbone interact. energy: 1.393 local terms energy: -689.687741 where: bonds (distance) C4'-P energy: -112.273 bonds (distance) P-C4' energy: -140.103 flat angles C4'-P-C4' energy: -143.892 flat angles P-C4'-P energy: -96.900 tors. eta vs tors. theta energy: -196.520 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2112.895224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.895224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.143562 (E_RNA) where: Base-Base interactions energy: -1480.142 where: short stacking energy: -596.714 Base-Backbone interact. energy: -3.617 local terms energy: -632.384187 where: bonds (distance) C4'-P energy: -114.109 bonds (distance) P-C4' energy: -118.906 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -86.130 tors. eta vs tors. theta energy: -170.979 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1956.893886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.893886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.682454 (E_RNA) where: Base-Base interactions energy: -1320.535 where: short stacking energy: -554.761 Base-Backbone interact. energy: -3.202 local terms energy: -638.945167 where: bonds (distance) C4'-P energy: -126.804 bonds (distance) P-C4' energy: -125.663 flat angles C4'-P-C4' energy: -146.386 flat angles P-C4'-P energy: -81.435 tors. eta vs tors. theta energy: -158.657 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1948.181926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.181926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.760308 (E_RNA) where: Base-Base interactions energy: -1335.048 where: short stacking energy: -595.974 Base-Backbone interact. energy: -0.272 local terms energy: -614.440077 where: bonds (distance) C4'-P energy: -91.148 bonds (distance) P-C4' energy: -114.977 flat angles C4'-P-C4' energy: -134.615 flat angles P-C4'-P energy: -99.113 tors. eta vs tors. theta energy: -174.587 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1654.955998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.955998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.379858 (E_RNA) where: Base-Base interactions energy: -1084.780 where: short stacking energy: -476.404 Base-Backbone interact. energy: -2.918 local terms energy: -570.682115 where: bonds (distance) C4'-P energy: -108.434 bonds (distance) P-C4' energy: -123.185 flat angles C4'-P-C4' energy: -131.239 flat angles P-C4'-P energy: -92.599 tors. eta vs tors. theta energy: -115.225 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1513.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.298319 (E_RNA) where: Base-Base interactions energy: -1011.767 where: short stacking energy: -435.990 Base-Backbone interact. energy: -3.385 local terms energy: -501.146352 where: bonds (distance) C4'-P energy: -108.446 bonds (distance) P-C4' energy: -118.374 flat angles C4'-P-C4' energy: -122.210 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -89.748 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1365.083930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.083930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.381986 (E_RNA) where: Base-Base interactions energy: -893.489 where: short stacking energy: -380.722 Base-Backbone interact. energy: -3.828 local terms energy: -481.064270 where: bonds (distance) C4'-P energy: -92.204 bonds (distance) P-C4' energy: -117.458 flat angles C4'-P-C4' energy: -105.408 flat angles P-C4'-P energy: -77.939 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1264.259525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.259525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.777897 (E_RNA) where: Base-Base interactions energy: -808.914 where: short stacking energy: -308.623 Base-Backbone interact. energy: 2.496 local terms energy: -469.359699 where: bonds (distance) C4'-P energy: -115.723 bonds (distance) P-C4' energy: -98.099 flat angles C4'-P-C4' energy: -112.897 flat angles P-C4'-P energy: -81.294 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2446.732147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.732147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.291059 (E_RNA) where: Base-Base interactions energy: -1712.843 where: short stacking energy: -703.721 Base-Backbone interact. energy: -3.465 local terms energy: -730.983344 where: bonds (distance) C4'-P energy: -139.575 bonds (distance) P-C4' energy: -140.824 flat angles C4'-P-C4' energy: -146.663 flat angles P-C4'-P energy: -85.771 tors. eta vs tors. theta energy: -218.149 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2327.881055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.881055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.409420 (E_RNA) where: Base-Base interactions energy: -1596.069 where: short stacking energy: -663.902 Base-Backbone interact. energy: -4.458 local terms energy: -733.882474 where: bonds (distance) C4'-P energy: -123.347 bonds (distance) P-C4' energy: -130.222 flat angles C4'-P-C4' energy: -156.156 flat angles P-C4'-P energy: -112.503 tors. eta vs tors. theta energy: -211.655 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2294.013033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.013033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.845536 (E_RNA) where: Base-Base interactions energy: -1583.940 where: short stacking energy: -693.291 Base-Backbone interact. energy: -0.659 local terms energy: -714.246392 where: bonds (distance) C4'-P energy: -131.659 bonds (distance) P-C4' energy: -117.336 flat angles C4'-P-C4' energy: -150.388 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -209.273 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2114.388006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.388006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.952836 (E_RNA) where: Base-Base interactions energy: -1421.209 where: short stacking energy: -589.282 Base-Backbone interact. energy: -3.591 local terms energy: -691.153085 where: bonds (distance) C4'-P energy: -131.549 bonds (distance) P-C4' energy: -135.307 flat angles C4'-P-C4' energy: -150.968 flat angles P-C4'-P energy: -92.633 tors. eta vs tors. theta energy: -180.696 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1977.428365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.428365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.563329 (E_RNA) where: Base-Base interactions energy: -1315.229 where: short stacking energy: -556.115 Base-Backbone interact. energy: -2.322 local terms energy: -665.011948 where: bonds (distance) C4'-P energy: -139.111 bonds (distance) P-C4' energy: -137.770 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -78.240 tors. eta vs tors. theta energy: -164.703 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1866.265074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.265074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.800102 (E_RNA) where: Base-Base interactions energy: -1241.301 where: short stacking energy: -555.278 Base-Backbone interact. energy: 4.966 local terms energy: -632.464777 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -124.889 flat angles C4'-P-C4' energy: -153.731 flat angles P-C4'-P energy: -75.084 tors. eta vs tors. theta energy: -157.895 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1671.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.521037 (E_RNA) where: Base-Base interactions energy: -1116.278 where: short stacking energy: -438.888 Base-Backbone interact. energy: -5.266 local terms energy: -551.977000 where: bonds (distance) C4'-P energy: -111.218 bonds (distance) P-C4' energy: -115.227 flat angles C4'-P-C4' energy: -123.404 flat angles P-C4'-P energy: -79.630 tors. eta vs tors. theta energy: -122.498 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1478.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.460608 (E_RNA) where: Base-Base interactions energy: -965.472 where: short stacking energy: -398.369 Base-Backbone interact. energy: -2.093 local terms energy: -514.895842 where: bonds (distance) C4'-P energy: -111.695 bonds (distance) P-C4' energy: -113.550 flat angles C4'-P-C4' energy: -123.258 flat angles P-C4'-P energy: -88.414 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1329.535229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.535229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.598114 (E_RNA) where: Base-Base interactions energy: -852.909 where: short stacking energy: -368.459 Base-Backbone interact. energy: 2.264 local terms energy: -487.952408 where: bonds (distance) C4'-P energy: -110.181 bonds (distance) P-C4' energy: -119.932 flat angles C4'-P-C4' energy: -93.785 flat angles P-C4'-P energy: -77.642 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1243.303688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.303688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.672305 (E_RNA) where: Base-Base interactions energy: -797.286 where: short stacking energy: -345.589 Base-Backbone interact. energy: -2.222 local terms energy: -462.163571 where: bonds (distance) C4'-P energy: -102.549 bonds (distance) P-C4' energy: -105.935 flat angles C4'-P-C4' energy: -112.303 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 18.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2458.705966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.705966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.425035 (E_RNA) where: Base-Base interactions energy: -1720.968 where: short stacking energy: -691.616 Base-Backbone interact. energy: -0.765 local terms energy: -739.691196 where: bonds (distance) C4'-P energy: -125.321 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -159.767 flat angles P-C4'-P energy: -107.767 tors. eta vs tors. theta energy: -206.283 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2354.554375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.554375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.308368 (E_RNA) where: Base-Base interactions energy: -1599.154 where: short stacking energy: -669.677 Base-Backbone interact. energy: -6.996 local terms energy: -754.157785 where: bonds (distance) C4'-P energy: -127.850 bonds (distance) P-C4' energy: -139.198 flat angles C4'-P-C4' energy: -171.151 flat angles P-C4'-P energy: -102.896 tors. eta vs tors. theta energy: -213.062 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2253.825177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.825177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.654780 (E_RNA) where: Base-Base interactions energy: -1547.620 where: short stacking energy: -631.374 Base-Backbone interact. energy: 0.826 local terms energy: -711.861108 where: bonds (distance) C4'-P energy: -124.019 bonds (distance) P-C4' energy: -133.855 flat angles C4'-P-C4' energy: -155.063 flat angles P-C4'-P energy: -98.961 tors. eta vs tors. theta energy: -199.963 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2133.416219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.416219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.121755 (E_RNA) where: Base-Base interactions energy: -1468.871 where: short stacking energy: -625.703 Base-Backbone interact. energy: -0.322 local terms energy: -668.928536 where: bonds (distance) C4'-P energy: -112.481 bonds (distance) P-C4' energy: -122.427 flat angles C4'-P-C4' energy: -158.451 flat angles P-C4'-P energy: -94.535 tors. eta vs tors. theta energy: -181.034 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1942.211033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.211033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.331281 (E_RNA) where: Base-Base interactions energy: -1320.840 where: short stacking energy: -547.983 Base-Backbone interact. energy: -3.577 local terms energy: -621.913619 where: bonds (distance) C4'-P energy: -121.289 bonds (distance) P-C4' energy: -132.909 flat angles C4'-P-C4' energy: -133.690 flat angles P-C4'-P energy: -83.713 tors. eta vs tors. theta energy: -150.313 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1867.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.714438 (E_RNA) where: Base-Base interactions energy: -1246.219 where: short stacking energy: -536.928 Base-Backbone interact. energy: -3.300 local terms energy: -620.195422 where: bonds (distance) C4'-P energy: -119.614 bonds (distance) P-C4' energy: -118.440 flat angles C4'-P-C4' energy: -144.267 flat angles P-C4'-P energy: -88.092 tors. eta vs tors. theta energy: -149.783 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1640.210050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.210050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.657264 (E_RNA) where: Base-Base interactions energy: -1101.330 where: short stacking energy: -465.588 Base-Backbone interact. energy: -2.383 local terms energy: -540.944340 where: bonds (distance) C4'-P energy: -90.279 bonds (distance) P-C4' energy: -129.849 flat angles C4'-P-C4' energy: -130.097 flat angles P-C4'-P energy: -77.963 tors. eta vs tors. theta energy: -112.757 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1485.995082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.134865 (E_RNA) where: Base-Base interactions energy: -974.952 where: short stacking energy: -420.378 Base-Backbone interact. energy: -1.312 local terms energy: -511.870642 where: bonds (distance) C4'-P energy: -112.786 bonds (distance) P-C4' energy: -123.944 flat angles C4'-P-C4' energy: -107.119 flat angles P-C4'-P energy: -73.521 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1373.804193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.804193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.158736 (E_RNA) where: Base-Base interactions energy: -909.272 where: short stacking energy: -372.540 Base-Backbone interact. energy: -3.531 local terms energy: -473.355245 where: bonds (distance) C4'-P energy: -85.546 bonds (distance) P-C4' energy: -105.279 flat angles C4'-P-C4' energy: -120.717 flat angles P-C4'-P energy: -72.184 tors. eta vs tors. theta energy: -89.628 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1264.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.142198 (E_RNA) where: Base-Base interactions energy: -816.129 where: short stacking energy: -343.014 Base-Backbone interact. energy: 4.130 local terms energy: -464.142672 where: bonds (distance) C4'-P energy: -92.174 bonds (distance) P-C4' energy: -106.122 flat angles C4'-P-C4' energy: -130.884 flat angles P-C4'-P energy: -56.165 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2450.012796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.012796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.546111 (E_RNA) where: Base-Base interactions energy: -1682.845 where: short stacking energy: -691.835 Base-Backbone interact. energy: -3.357 local terms energy: -766.344074 where: bonds (distance) C4'-P energy: -147.225 bonds (distance) P-C4' energy: -148.561 flat angles C4'-P-C4' energy: -151.893 flat angles P-C4'-P energy: -109.573 tors. eta vs tors. theta energy: -209.092 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2322.857666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.857666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.053480 (E_RNA) where: Base-Base interactions energy: -1568.895 where: short stacking energy: -655.014 Base-Backbone interact. energy: -3.707 local terms energy: -757.451127 where: bonds (distance) C4'-P energy: -146.173 bonds (distance) P-C4' energy: -146.230 flat angles C4'-P-C4' energy: -157.239 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -206.089 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2260.732915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.732915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.117863 (E_RNA) where: Base-Base interactions energy: -1557.346 where: short stacking energy: -656.485 Base-Backbone interact. energy: -5.796 local terms energy: -702.975488 where: bonds (distance) C4'-P energy: -121.035 bonds (distance) P-C4' energy: -135.089 flat angles C4'-P-C4' energy: -140.241 flat angles P-C4'-P energy: -98.102 tors. eta vs tors. theta energy: -208.509 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2091.404642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.404642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.843299 (E_RNA) where: Base-Base interactions energy: -1461.858 where: short stacking energy: -595.776 Base-Backbone interact. energy: 0.749 local terms energy: -632.734662 where: bonds (distance) C4'-P energy: -131.510 bonds (distance) P-C4' energy: -115.714 flat angles C4'-P-C4' energy: -130.716 flat angles P-C4'-P energy: -84.001 tors. eta vs tors. theta energy: -170.795 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2016.830023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.830023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.149705 (E_RNA) where: Base-Base interactions energy: -1369.856 where: short stacking energy: -594.228 Base-Backbone interact. energy: -4.680 local terms energy: -644.613407 where: bonds (distance) C4'-P energy: -121.742 bonds (distance) P-C4' energy: -115.398 flat angles C4'-P-C4' energy: -141.611 flat angles P-C4'-P energy: -102.140 tors. eta vs tors. theta energy: -163.723 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1878.889816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.889816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.008912 (E_RNA) where: Base-Base interactions energy: -1259.274 where: short stacking energy: -535.146 Base-Backbone interact. energy: -0.890 local terms energy: -621.845104 where: bonds (distance) C4'-P energy: -124.266 bonds (distance) P-C4' energy: -117.905 flat angles C4'-P-C4' energy: -129.413 flat angles P-C4'-P energy: -92.696 tors. eta vs tors. theta energy: -157.566 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1710.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.599022 (E_RNA) where: Base-Base interactions energy: -1149.741 where: short stacking energy: -455.035 Base-Backbone interact. energy: -1.527 local terms energy: -562.331719 where: bonds (distance) C4'-P energy: -115.382 bonds (distance) P-C4' energy: -141.967 flat angles C4'-P-C4' energy: -108.437 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1533.885105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.885105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.497873 (E_RNA) where: Base-Base interactions energy: -985.607 where: short stacking energy: -420.553 Base-Backbone interact. energy: -3.968 local terms energy: -546.923384 where: bonds (distance) C4'-P energy: -105.934 bonds (distance) P-C4' energy: -130.883 flat angles C4'-P-C4' energy: -122.167 flat angles P-C4'-P energy: -87.126 tors. eta vs tors. theta energy: -100.813 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1355.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.523336 (E_RNA) where: Base-Base interactions energy: -889.356 where: short stacking energy: -363.399 Base-Backbone interact. energy: -3.642 local terms energy: -468.525486 where: bonds (distance) C4'-P energy: -98.041 bonds (distance) P-C4' energy: -116.586 flat angles C4'-P-C4' energy: -101.486 flat angles P-C4'-P energy: -86.570 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1233.344622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.344622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.100392 (E_RNA) where: Base-Base interactions energy: -772.063 where: short stacking energy: -320.309 Base-Backbone interact. energy: 1.485 local terms energy: -473.522730 where: bonds (distance) C4'-P energy: -105.250 bonds (distance) P-C4' energy: -111.376 flat angles C4'-P-C4' energy: -124.167 flat angles P-C4'-P energy: -74.426 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2418.439857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.439857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.082399 (E_RNA) where: Base-Base interactions energy: -1649.205 where: short stacking energy: -678.075 Base-Backbone interact. energy: -8.644 local terms energy: -762.233478 where: bonds (distance) C4'-P energy: -142.793 bonds (distance) P-C4' energy: -139.978 flat angles C4'-P-C4' energy: -163.856 flat angles P-C4'-P energy: -111.211 tors. eta vs tors. theta energy: -204.396 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2332.843098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.843098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.561175 (E_RNA) where: Base-Base interactions energy: -1586.788 where: short stacking energy: -656.477 Base-Backbone interact. energy: -7.400 local terms energy: -745.372977 where: bonds (distance) C4'-P energy: -131.489 bonds (distance) P-C4' energy: -153.596 flat angles C4'-P-C4' energy: -152.623 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -208.968 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2235.772087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.772087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.397795 (E_RNA) where: Base-Base interactions energy: -1522.728 where: short stacking energy: -642.985 Base-Backbone interact. energy: -1.100 local terms energy: -716.570029 where: bonds (distance) C4'-P energy: -131.682 bonds (distance) P-C4' energy: -143.119 flat angles C4'-P-C4' energy: -154.778 flat angles P-C4'-P energy: -91.209 tors. eta vs tors. theta energy: -195.782 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2106.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.315777 (E_RNA) where: Base-Base interactions energy: -1462.318 where: short stacking energy: -566.767 Base-Backbone interact. energy: -5.400 local terms energy: -641.597766 where: bonds (distance) C4'-P energy: -115.128 bonds (distance) P-C4' energy: -121.729 flat angles C4'-P-C4' energy: -139.960 flat angles P-C4'-P energy: -95.481 tors. eta vs tors. theta energy: -169.300 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1923.697496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.697496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.638588 (E_RNA) where: Base-Base interactions energy: -1287.363 where: short stacking energy: -540.446 Base-Backbone interact. energy: -4.543 local terms energy: -636.732778 where: bonds (distance) C4'-P energy: -120.736 bonds (distance) P-C4' energy: -121.043 flat angles C4'-P-C4' energy: -135.985 flat angles P-C4'-P energy: -91.602 tors. eta vs tors. theta energy: -167.367 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1894.341295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.341295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.700555 (E_RNA) where: Base-Base interactions energy: -1271.564 where: short stacking energy: -549.187 Base-Backbone interact. energy: -0.969 local terms energy: -625.166907 where: bonds (distance) C4'-P energy: -111.751 bonds (distance) P-C4' energy: -115.490 flat angles C4'-P-C4' energy: -144.048 flat angles P-C4'-P energy: -80.937 tors. eta vs tors. theta energy: -172.942 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1717.188120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.188120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.602715 (E_RNA) where: Base-Base interactions energy: -1149.372 where: short stacking energy: -485.660 Base-Backbone interact. energy: -3.226 local terms energy: -568.005053 where: bonds (distance) C4'-P energy: -112.931 bonds (distance) P-C4' energy: -121.780 flat angles C4'-P-C4' energy: -125.202 flat angles P-C4'-P energy: -81.874 tors. eta vs tors. theta energy: -126.218 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1522.125745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.125745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.548258 (E_RNA) where: Base-Base interactions energy: -992.431 where: short stacking energy: -411.901 Base-Backbone interact. energy: -3.419 local terms energy: -532.698892 where: bonds (distance) C4'-P energy: -109.074 bonds (distance) P-C4' energy: -113.196 flat angles C4'-P-C4' energy: -132.307 flat angles P-C4'-P energy: -76.917 tors. eta vs tors. theta energy: -101.206 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1383.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.790704 (E_RNA) where: Base-Base interactions energy: -910.621 where: short stacking energy: -355.764 Base-Backbone interact. energy: 3.723 local terms energy: -484.892985 where: bonds (distance) C4'-P energy: -117.008 bonds (distance) P-C4' energy: -102.091 flat angles C4'-P-C4' energy: -110.318 flat angles P-C4'-P energy: -73.389 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1214.037921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.037921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.683630 (E_RNA) where: Base-Base interactions energy: -774.787 where: short stacking energy: -344.170 Base-Backbone interact. energy: 0.907 local terms energy: -449.803286 where: bonds (distance) C4'-P energy: -100.256 bonds (distance) P-C4' energy: -97.816 flat angles C4'-P-C4' energy: -115.458 flat angles P-C4'-P energy: -73.426 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2416.836379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.836379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.657028 (E_RNA) where: Base-Base interactions energy: -1672.619 where: short stacking energy: -691.488 Base-Backbone interact. energy: -2.493 local terms energy: -744.544386 where: bonds (distance) C4'-P energy: -136.150 bonds (distance) P-C4' energy: -141.160 flat angles C4'-P-C4' energy: -156.639 flat angles P-C4'-P energy: -106.929 tors. eta vs tors. theta energy: -203.667 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2322.575219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.575219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.222207 (E_RNA) where: Base-Base interactions energy: -1573.168 where: short stacking energy: -658.397 Base-Backbone interact. energy: -4.658 local terms energy: -750.395908 where: bonds (distance) C4'-P energy: -147.206 bonds (distance) P-C4' energy: -136.096 flat angles C4'-P-C4' energy: -162.675 flat angles P-C4'-P energy: -96.452 tors. eta vs tors. theta energy: -207.967 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2240.291177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.291177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.138952 (E_RNA) where: Base-Base interactions energy: -1552.993 where: short stacking energy: -663.118 Base-Backbone interact. energy: 2.275 local terms energy: -693.420953 where: bonds (distance) C4'-P energy: -138.437 bonds (distance) P-C4' energy: -131.113 flat angles C4'-P-C4' energy: -140.284 flat angles P-C4'-P energy: -79.252 tors. eta vs tors. theta energy: -204.335 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2092.102267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.102267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.547657 (E_RNA) where: Base-Base interactions energy: -1441.044 where: short stacking energy: -564.235 Base-Backbone interact. energy: -2.357 local terms energy: -651.146065 where: bonds (distance) C4'-P energy: -123.740 bonds (distance) P-C4' energy: -122.837 flat angles C4'-P-C4' energy: -136.771 flat angles P-C4'-P energy: -101.201 tors. eta vs tors. theta energy: -166.597 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1948.480390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.480390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.704486 (E_RNA) where: Base-Base interactions energy: -1275.087 where: short stacking energy: -539.066 Base-Backbone interact. energy: -3.805 local terms energy: -673.811549 where: bonds (distance) C4'-P energy: -135.834 bonds (distance) P-C4' energy: -128.420 flat angles C4'-P-C4' energy: -144.999 flat angles P-C4'-P energy: -104.777 tors. eta vs tors. theta energy: -159.782 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1867.774677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.774677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.662147 (E_RNA) where: Base-Base interactions energy: -1246.528 where: short stacking energy: -529.501 Base-Backbone interact. energy: -1.101 local terms energy: -623.033072 where: bonds (distance) C4'-P energy: -114.293 bonds (distance) P-C4' energy: -124.086 flat angles C4'-P-C4' energy: -135.651 flat angles P-C4'-P energy: -86.381 tors. eta vs tors. theta energy: -162.622 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1625.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.100889 (E_RNA) where: Base-Base interactions energy: -1088.716 where: short stacking energy: -445.424 Base-Backbone interact. energy: -0.201 local terms energy: -539.183423 where: bonds (distance) C4'-P energy: -109.006 bonds (distance) P-C4' energy: -117.150 flat angles C4'-P-C4' energy: -114.213 flat angles P-C4'-P energy: -89.736 tors. eta vs tors. theta energy: -109.078 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1529.211030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.211030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.408957 (E_RNA) where: Base-Base interactions energy: -983.030 where: short stacking energy: -411.722 Base-Backbone interact. energy: -1.927 local terms energy: -546.452285 where: bonds (distance) C4'-P energy: -116.501 bonds (distance) P-C4' energy: -106.817 flat angles C4'-P-C4' energy: -131.096 flat angles P-C4'-P energy: -81.745 tors. eta vs tors. theta energy: -110.292 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1375.591586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.591586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.635372 (E_RNA) where: Base-Base interactions energy: -878.442 where: short stacking energy: -368.385 Base-Backbone interact. energy: -2.707 local terms energy: -498.486280 where: bonds (distance) C4'-P energy: -117.573 bonds (distance) P-C4' energy: -110.974 flat angles C4'-P-C4' energy: -120.816 flat angles P-C4'-P energy: -62.310 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1260.626111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.626111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.142087 (E_RNA) where: Base-Base interactions energy: -818.380 where: short stacking energy: -331.665 Base-Backbone interact. energy: 9.664 local terms energy: -465.425722 where: bonds (distance) C4'-P energy: -102.616 bonds (distance) P-C4' energy: -113.364 flat angles C4'-P-C4' energy: -89.043 flat angles P-C4'-P energy: -82.167 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2435.514630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.514630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.753392 (E_RNA) where: Base-Base interactions energy: -1678.194 where: short stacking energy: -678.699 Base-Backbone interact. energy: -4.189 local terms energy: -754.371032 where: bonds (distance) C4'-P energy: -134.267 bonds (distance) P-C4' energy: -137.486 flat angles C4'-P-C4' energy: -161.877 flat angles P-C4'-P energy: -117.043 tors. eta vs tors. theta energy: -203.698 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2329.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.674243 (E_RNA) where: Base-Base interactions energy: -1579.981 where: short stacking energy: -681.240 Base-Backbone interact. energy: -3.778 local terms energy: -750.915238 where: bonds (distance) C4'-P energy: -142.677 bonds (distance) P-C4' energy: -133.417 flat angles C4'-P-C4' energy: -159.637 flat angles P-C4'-P energy: -96.798 tors. eta vs tors. theta energy: -218.387 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2310.601538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.601538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.267877 (E_RNA) where: Base-Base interactions energy: -1573.801 where: short stacking energy: -664.484 Base-Backbone interact. energy: 0.878 local terms energy: -742.344665 where: bonds (distance) C4'-P energy: -126.233 bonds (distance) P-C4' energy: -124.061 flat angles C4'-P-C4' energy: -161.048 flat angles P-C4'-P energy: -104.400 tors. eta vs tors. theta energy: -226.602 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2009.433198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.433198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.318963 (E_RNA) where: Base-Base interactions energy: -1323.925 where: short stacking energy: -573.598 Base-Backbone interact. energy: 6.034 local terms energy: -693.427288 where: bonds (distance) C4'-P energy: -142.047 bonds (distance) P-C4' energy: -129.595 flat angles C4'-P-C4' energy: -149.704 flat angles P-C4'-P energy: -100.300 tors. eta vs tors. theta energy: -171.781 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2021.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.137535 (E_RNA) where: Base-Base interactions energy: -1374.848 where: short stacking energy: -545.350 Base-Backbone interact. energy: -3.490 local terms energy: -644.799085 where: bonds (distance) C4'-P energy: -135.828 bonds (distance) P-C4' energy: -126.455 flat angles C4'-P-C4' energy: -128.249 flat angles P-C4'-P energy: -102.812 tors. eta vs tors. theta energy: -151.456 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1878.494511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.494511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.454976 (E_RNA) where: Base-Base interactions energy: -1256.171 where: short stacking energy: -530.283 Base-Backbone interact. energy: 0.676 local terms energy: -626.959790 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -110.405 flat angles C4'-P-C4' energy: -130.778 flat angles P-C4'-P energy: -93.594 tors. eta vs tors. theta energy: -170.602 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1594.236330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.236330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.798735 (E_RNA) where: Base-Base interactions energy: -1069.042 where: short stacking energy: -444.414 Base-Backbone interact. energy: 0.336 local terms energy: -529.092537 where: bonds (distance) C4'-P energy: -109.005 bonds (distance) P-C4' energy: -108.390 flat angles C4'-P-C4' energy: -113.128 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -112.636 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1578.387855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.389710 (E_RNA) where: Base-Base interactions energy: -1027.160 where: short stacking energy: -436.048 Base-Backbone interact. energy: -1.263 local terms energy: -551.967283 where: bonds (distance) C4'-P energy: -103.929 bonds (distance) P-C4' energy: -113.129 flat angles C4'-P-C4' energy: -131.722 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -120.479 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1401.738412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.738412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.658893 (E_RNA) where: Base-Base interactions energy: -918.500 where: short stacking energy: -366.060 Base-Backbone interact. energy: -2.175 local terms energy: -487.983876 where: bonds (distance) C4'-P energy: -110.717 bonds (distance) P-C4' energy: -109.657 flat angles C4'-P-C4' energy: -107.688 flat angles P-C4'-P energy: -77.617 tors. eta vs tors. theta energy: -82.305 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1322.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.448756 (E_RNA) where: Base-Base interactions energy: -863.197 where: short stacking energy: -366.246 Base-Backbone interact. energy: 0.410 local terms energy: -465.661732 where: bonds (distance) C4'-P energy: -102.245 bonds (distance) P-C4' energy: -106.354 flat angles C4'-P-C4' energy: -113.799 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2436.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.295894 (E_RNA) where: Base-Base interactions energy: -1686.217 where: short stacking energy: -716.475 Base-Backbone interact. energy: -4.050 local terms energy: -749.028622 where: bonds (distance) C4'-P energy: -140.932 bonds (distance) P-C4' energy: -140.107 flat angles C4'-P-C4' energy: -156.405 flat angles P-C4'-P energy: -98.627 tors. eta vs tors. theta energy: -212.958 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2304.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.551043 (E_RNA) where: Base-Base interactions energy: -1590.209 where: short stacking energy: -665.590 Base-Backbone interact. energy: 0.695 local terms energy: -721.036211 where: bonds (distance) C4'-P energy: -139.828 bonds (distance) P-C4' energy: -137.206 flat angles C4'-P-C4' energy: -140.490 flat angles P-C4'-P energy: -87.963 tors. eta vs tors. theta energy: -215.549 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2298.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.695240 (E_RNA) where: Base-Base interactions energy: -1571.506 where: short stacking energy: -693.423 Base-Backbone interact. energy: -5.101 local terms energy: -726.088130 where: bonds (distance) C4'-P energy: -130.874 bonds (distance) P-C4' energy: -139.430 flat angles C4'-P-C4' energy: -153.482 flat angles P-C4'-P energy: -88.908 tors. eta vs tors. theta energy: -213.394 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2003.816534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.816534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.605110 (E_RNA) where: Base-Base interactions energy: -1357.021 where: short stacking energy: -587.110 Base-Backbone interact. energy: -1.499 local terms energy: -648.085129 where: bonds (distance) C4'-P energy: -118.260 bonds (distance) P-C4' energy: -127.758 flat angles C4'-P-C4' energy: -146.940 flat angles P-C4'-P energy: -79.427 tors. eta vs tors. theta energy: -175.699 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2031.842588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.842588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.515379 (E_RNA) where: Base-Base interactions energy: -1387.253 where: short stacking energy: -571.848 Base-Backbone interact. energy: 1.424 local terms energy: -647.686744 where: bonds (distance) C4'-P energy: -117.544 bonds (distance) P-C4' energy: -120.588 flat angles C4'-P-C4' energy: -141.872 flat angles P-C4'-P energy: -91.275 tors. eta vs tors. theta energy: -176.409 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1893.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.677504 (E_RNA) where: Base-Base interactions energy: -1235.559 where: short stacking energy: -535.471 Base-Backbone interact. energy: -0.268 local terms energy: -663.849897 where: bonds (distance) C4'-P energy: -110.021 bonds (distance) P-C4' energy: -135.935 flat angles C4'-P-C4' energy: -152.824 flat angles P-C4'-P energy: -88.032 tors. eta vs tors. theta energy: -177.038 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1534.355865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.355865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.155451 (E_RNA) where: Base-Base interactions energy: -1002.224 where: short stacking energy: -426.039 Base-Backbone interact. energy: -3.277 local terms energy: -534.654696 where: bonds (distance) C4'-P energy: -109.023 bonds (distance) P-C4' energy: -125.313 flat angles C4'-P-C4' energy: -111.345 flat angles P-C4'-P energy: -80.919 tors. eta vs tors. theta energy: -108.055 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1577.755662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.755662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.467332 (E_RNA) where: Base-Base interactions energy: -999.268 where: short stacking energy: -421.689 Base-Backbone interact. energy: -5.337 local terms energy: -575.862558 where: bonds (distance) C4'-P energy: -119.245 bonds (distance) P-C4' energy: -143.943 flat angles C4'-P-C4' energy: -115.269 flat angles P-C4'-P energy: -76.433 tors. eta vs tors. theta energy: -120.973 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1379.382771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.382771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.497404 (E_RNA) where: Base-Base interactions energy: -880.223 where: short stacking energy: -423.566 Base-Backbone interact. energy: 1.643 local terms energy: -513.917806 where: bonds (distance) C4'-P energy: -109.688 bonds (distance) P-C4' energy: -114.078 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -67.284 tors. eta vs tors. theta energy: -105.974 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1328.759205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.759205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.533688 (E_RNA) where: Base-Base interactions energy: -871.142 where: short stacking energy: -338.269 Base-Backbone interact. energy: 1.693 local terms energy: -469.084663 where: bonds (distance) C4'-P energy: -113.177 bonds (distance) P-C4' energy: -115.930 flat angles C4'-P-C4' energy: -108.127 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2464.830871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.830871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.860141 (E_RNA) where: Base-Base interactions energy: -1714.440 where: short stacking energy: -700.717 Base-Backbone interact. energy: -6.276 local terms energy: -747.144023 where: bonds (distance) C4'-P energy: -128.172 bonds (distance) P-C4' energy: -135.522 flat angles C4'-P-C4' energy: -155.632 flat angles P-C4'-P energy: -107.741 tors. eta vs tors. theta energy: -220.078 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2329.552888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.552888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.000380 (E_RNA) where: Base-Base interactions energy: -1599.675 where: short stacking energy: -682.083 Base-Backbone interact. energy: -5.064 local terms energy: -731.261552 where: bonds (distance) C4'-P energy: -126.094 bonds (distance) P-C4' energy: -134.330 flat angles C4'-P-C4' energy: -163.440 flat angles P-C4'-P energy: -99.128 tors. eta vs tors. theta energy: -208.270 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2281.379377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.379377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.249316 (E_RNA) where: Base-Base interactions energy: -1554.212 where: short stacking energy: -644.612 Base-Backbone interact. energy: -6.705 local terms energy: -724.333006 where: bonds (distance) C4'-P energy: -126.515 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -151.867 flat angles P-C4'-P energy: -108.149 tors. eta vs tors. theta energy: -198.144 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2070.927135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.927135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.831248 (E_RNA) where: Base-Base interactions energy: -1419.388 where: short stacking energy: -595.789 Base-Backbone interact. energy: 0.377 local terms energy: -653.820083 where: bonds (distance) C4'-P energy: -125.538 bonds (distance) P-C4' energy: -137.319 flat angles C4'-P-C4' energy: -137.059 flat angles P-C4'-P energy: -84.797 tors. eta vs tors. theta energy: -169.107 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1936.641692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.641692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.104837 (E_RNA) where: Base-Base interactions energy: -1286.854 where: short stacking energy: -577.046 Base-Backbone interact. energy: -0.006 local terms energy: -652.245207 where: bonds (distance) C4'-P energy: -120.853 bonds (distance) P-C4' energy: -127.942 flat angles C4'-P-C4' energy: -134.175 flat angles P-C4'-P energy: -96.390 tors. eta vs tors. theta energy: -172.885 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1890.039018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.039018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.961773 (E_RNA) where: Base-Base interactions energy: -1258.992 where: short stacking energy: -536.023 Base-Backbone interact. energy: -3.959 local terms energy: -631.011341 where: bonds (distance) C4'-P energy: -124.771 bonds (distance) P-C4' energy: -121.768 flat angles C4'-P-C4' energy: -143.005 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -149.593 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1545.647361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.647361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.658490 (E_RNA) where: Base-Base interactions energy: -1007.307 where: short stacking energy: -435.301 Base-Backbone interact. energy: -5.270 local terms energy: -541.082149 where: bonds (distance) C4'-P energy: -97.820 bonds (distance) P-C4' energy: -112.872 flat angles C4'-P-C4' energy: -129.357 flat angles P-C4'-P energy: -100.093 tors. eta vs tors. theta energy: -100.941 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1516.572194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.572194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.594852 (E_RNA) where: Base-Base interactions energy: -1013.456 where: short stacking energy: -425.714 Base-Backbone interact. energy: -1.985 local terms energy: -504.153841 where: bonds (distance) C4'-P energy: -105.466 bonds (distance) P-C4' energy: -108.555 flat angles C4'-P-C4' energy: -121.648 flat angles P-C4'-P energy: -69.684 tors. eta vs tors. theta energy: -98.800 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1382.587304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.587304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.249617 (E_RNA) where: Base-Base interactions energy: -912.823 where: short stacking energy: -396.173 Base-Backbone interact. energy: -2.468 local terms energy: -476.958761 where: bonds (distance) C4'-P energy: -112.887 bonds (distance) P-C4' energy: -101.870 flat angles C4'-P-C4' energy: -110.835 flat angles P-C4'-P energy: -56.883 tors. eta vs tors. theta energy: -94.484 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1379.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.087634 (E_RNA) where: Base-Base interactions energy: -907.108 where: short stacking energy: -394.348 Base-Backbone interact. energy: -0.012 local terms energy: -479.967449 where: bonds (distance) C4'-P energy: -86.026 bonds (distance) P-C4' energy: -114.131 flat angles C4'-P-C4' energy: -129.997 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -92.302 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2473.054494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.054494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.802208 (E_RNA) where: Base-Base interactions energy: -1730.089 where: short stacking energy: -712.005 Base-Backbone interact. energy: -1.647 local terms energy: -743.066475 where: bonds (distance) C4'-P energy: -132.817 bonds (distance) P-C4' energy: -138.543 flat angles C4'-P-C4' energy: -153.473 flat angles P-C4'-P energy: -104.411 tors. eta vs tors. theta energy: -213.823 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2335.009862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.009862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.774871 (E_RNA) where: Base-Base interactions energy: -1575.178 where: short stacking energy: -670.626 Base-Backbone interact. energy: -4.255 local terms energy: -760.341607 where: bonds (distance) C4'-P energy: -141.110 bonds (distance) P-C4' energy: -138.162 flat angles C4'-P-C4' energy: -158.966 flat angles P-C4'-P energy: -112.441 tors. eta vs tors. theta energy: -209.662 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2294.311457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.311457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.395727 (E_RNA) where: Base-Base interactions energy: -1563.947 where: short stacking energy: -672.331 Base-Backbone interact. energy: -1.943 local terms energy: -731.506066 where: bonds (distance) C4'-P energy: -137.742 bonds (distance) P-C4' energy: -130.896 flat angles C4'-P-C4' energy: -150.992 flat angles P-C4'-P energy: -106.500 tors. eta vs tors. theta energy: -205.376 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2088.383433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.383433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.494155 (E_RNA) where: Base-Base interactions energy: -1431.400 where: short stacking energy: -582.049 Base-Backbone interact. energy: -1.030 local terms energy: -658.064329 where: bonds (distance) C4'-P energy: -128.311 bonds (distance) P-C4' energy: -124.170 flat angles C4'-P-C4' energy: -141.115 flat angles P-C4'-P energy: -77.348 tors. eta vs tors. theta energy: -187.120 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1936.082176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.082176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.829355 (E_RNA) where: Base-Base interactions energy: -1278.693 where: short stacking energy: -569.569 Base-Backbone interact. energy: 0.415 local terms energy: -664.551320 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -141.210 flat angles C4'-P-C4' energy: -144.890 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -172.451 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1869.335741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.335741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.409439 (E_RNA) where: Base-Base interactions energy: -1239.977 where: short stacking energy: -554.428 Base-Backbone interact. energy: -1.221 local terms energy: -630.211029 where: bonds (distance) C4'-P energy: -112.995 bonds (distance) P-C4' energy: -122.186 flat angles C4'-P-C4' energy: -136.656 flat angles P-C4'-P energy: -81.235 tors. eta vs tors. theta energy: -177.140 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1644.877403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.877403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.215070 (E_RNA) where: Base-Base interactions energy: -1058.006 where: short stacking energy: -474.022 Base-Backbone interact. energy: -0.587 local terms energy: -588.621867 where: bonds (distance) C4'-P energy: -104.858 bonds (distance) P-C4' energy: -123.713 flat angles C4'-P-C4' energy: -134.692 flat angles P-C4'-P energy: -90.232 tors. eta vs tors. theta energy: -135.127 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1459.925817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.925817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.694254 (E_RNA) where: Base-Base interactions energy: -946.504 where: short stacking energy: -405.501 Base-Backbone interact. energy: -3.911 local terms energy: -514.278914 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -130.751 flat angles C4'-P-C4' energy: -107.608 flat angles P-C4'-P energy: -72.683 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1356.567438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.567438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.951336 (E_RNA) where: Base-Base interactions energy: -906.589 where: short stacking energy: -362.280 Base-Backbone interact. energy: -2.603 local terms energy: -455.759218 where: bonds (distance) C4'-P energy: -114.118 bonds (distance) P-C4' energy: -86.051 flat angles C4'-P-C4' energy: -112.582 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1335.358452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.231529 (E_RNA) where: Base-Base interactions energy: -863.708 where: short stacking energy: -354.786 Base-Backbone interact. energy: -2.097 local terms energy: -477.427082 where: bonds (distance) C4'-P energy: -87.052 bonds (distance) P-C4' energy: -109.489 flat angles C4'-P-C4' energy: -121.309 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -97.094 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2464.357606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.357606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.209620 (E_RNA) where: Base-Base interactions energy: -1712.612 where: short stacking energy: -696.784 Base-Backbone interact. energy: -4.982 local terms energy: -748.615221 where: bonds (distance) C4'-P energy: -132.458 bonds (distance) P-C4' energy: -140.264 flat angles C4'-P-C4' energy: -160.073 flat angles P-C4'-P energy: -102.066 tors. eta vs tors. theta energy: -213.753 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2324.112302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.112302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.947939 (E_RNA) where: Base-Base interactions energy: -1587.115 where: short stacking energy: -685.459 Base-Backbone interact. energy: -3.062 local terms energy: -738.770922 where: bonds (distance) C4'-P energy: -130.918 bonds (distance) P-C4' energy: -141.678 flat angles C4'-P-C4' energy: -154.186 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -209.011 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2241.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.399818 (E_RNA) where: Base-Base interactions energy: -1520.846 where: short stacking energy: -629.506 Base-Backbone interact. energy: -3.961 local terms energy: -721.592699 where: bonds (distance) C4'-P energy: -139.079 bonds (distance) P-C4' energy: -134.929 flat angles C4'-P-C4' energy: -152.706 flat angles P-C4'-P energy: -97.392 tors. eta vs tors. theta energy: -197.487 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2100.753840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.753840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.433467 (E_RNA) where: Base-Base interactions energy: -1442.558 where: short stacking energy: -625.412 Base-Backbone interact. energy: -0.655 local terms energy: -659.221193 where: bonds (distance) C4'-P energy: -123.653 bonds (distance) P-C4' energy: -123.313 flat angles C4'-P-C4' energy: -149.661 flat angles P-C4'-P energy: -82.047 tors. eta vs tors. theta energy: -180.548 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1925.368602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.368602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.596822 (E_RNA) where: Base-Base interactions energy: -1297.471 where: short stacking energy: -592.244 Base-Backbone interact. energy: 0.700 local terms energy: -633.826284 where: bonds (distance) C4'-P energy: -123.523 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -138.117 flat angles P-C4'-P energy: -66.265 tors. eta vs tors. theta energy: -170.586 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1917.915502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.915502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.573947 (E_RNA) where: Base-Base interactions energy: -1269.637 where: short stacking energy: -569.886 Base-Backbone interact. energy: -2.536 local terms energy: -647.401092 where: bonds (distance) C4'-P energy: -124.380 bonds (distance) P-C4' energy: -115.399 flat angles C4'-P-C4' energy: -146.554 flat angles P-C4'-P energy: -89.581 tors. eta vs tors. theta energy: -171.487 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1681.936893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.936893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.370973 (E_RNA) where: Base-Base interactions energy: -1125.530 where: short stacking energy: -482.976 Base-Backbone interact. energy: 15.362 local terms energy: -573.202471 where: bonds (distance) C4'-P energy: -106.015 bonds (distance) P-C4' energy: -131.188 flat angles C4'-P-C4' energy: -104.713 flat angles P-C4'-P energy: -94.592 tors. eta vs tors. theta energy: -136.694 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1515.842962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.842962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.334553 (E_RNA) where: Base-Base interactions energy: -1010.684 where: short stacking energy: -423.266 Base-Backbone interact. energy: -3.104 local terms energy: -506.546338 where: bonds (distance) C4'-P energy: -106.743 bonds (distance) P-C4' energy: -127.742 flat angles C4'-P-C4' energy: -107.125 flat angles P-C4'-P energy: -73.267 tors. eta vs tors. theta energy: -91.669 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1394.399197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.399197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.486694 (E_RNA) where: Base-Base interactions energy: -899.225 where: short stacking energy: -403.053 Base-Backbone interact. energy: 1.914 local terms energy: -507.176220 where: bonds (distance) C4'-P energy: -93.019 bonds (distance) P-C4' energy: -115.819 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -89.299 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1296.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.507671 (E_RNA) where: Base-Base interactions energy: -837.461 where: short stacking energy: -373.131 Base-Backbone interact. energy: 0.790 local terms energy: -475.836693 where: bonds (distance) C4'-P energy: -92.372 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -100.555 flat angles P-C4'-P energy: -69.974 tors. eta vs tors. theta energy: -90.429 Dist. restrs. and SS energy: 15.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2459.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.610947 (E_RNA) where: Base-Base interactions energy: -1682.906 where: short stacking energy: -672.997 Base-Backbone interact. energy: 2.758 local terms energy: -780.462630 where: bonds (distance) C4'-P energy: -146.953 bonds (distance) P-C4' energy: -154.546 flat angles C4'-P-C4' energy: -158.309 flat angles P-C4'-P energy: -108.447 tors. eta vs tors. theta energy: -212.207 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2314.570465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.570465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.188573 (E_RNA) where: Base-Base interactions energy: -1570.612 where: short stacking energy: -682.316 Base-Backbone interact. energy: -1.972 local terms energy: -746.604318 where: bonds (distance) C4'-P energy: -133.803 bonds (distance) P-C4' energy: -147.331 flat angles C4'-P-C4' energy: -146.840 flat angles P-C4'-P energy: -98.077 tors. eta vs tors. theta energy: -220.554 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2187.285169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.285169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.610223 (E_RNA) where: Base-Base interactions energy: -1483.107 where: short stacking energy: -628.690 Base-Backbone interact. energy: -0.855 local terms energy: -709.648509 where: bonds (distance) C4'-P energy: -134.583 bonds (distance) P-C4' energy: -124.209 flat angles C4'-P-C4' energy: -152.027 flat angles P-C4'-P energy: -98.884 tors. eta vs tors. theta energy: -199.946 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2060.158553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.158553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.232518 (E_RNA) where: Base-Base interactions energy: -1409.721 where: short stacking energy: -586.103 Base-Backbone interact. energy: -5.787 local terms energy: -645.724176 where: bonds (distance) C4'-P energy: -91.062 bonds (distance) P-C4' energy: -148.347 flat angles C4'-P-C4' energy: -143.898 flat angles P-C4'-P energy: -103.648 tors. eta vs tors. theta energy: -158.769 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1909.089381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.089381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.410741 (E_RNA) where: Base-Base interactions energy: -1260.964 where: short stacking energy: -538.435 Base-Backbone interact. energy: -3.457 local terms energy: -649.989638 where: bonds (distance) C4'-P energy: -129.427 bonds (distance) P-C4' energy: -120.772 flat angles C4'-P-C4' energy: -142.186 flat angles P-C4'-P energy: -95.789 tors. eta vs tors. theta energy: -161.817 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1880.565259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.565259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.352756 (E_RNA) where: Base-Base interactions energy: -1241.531 where: short stacking energy: -545.069 Base-Backbone interact. energy: -0.274 local terms energy: -642.547457 where: bonds (distance) C4'-P energy: -116.773 bonds (distance) P-C4' energy: -131.047 flat angles C4'-P-C4' energy: -140.036 flat angles P-C4'-P energy: -93.940 tors. eta vs tors. theta energy: -160.750 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1640.868654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.868654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.799047 (E_RNA) where: Base-Base interactions energy: -1075.885 where: short stacking energy: -448.520 Base-Backbone interact. energy: -2.366 local terms energy: -564.547599 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -107.380 flat angles C4'-P-C4' energy: -121.656 flat angles P-C4'-P energy: -87.818 tors. eta vs tors. theta energy: -124.141 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1472.087155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.087155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.103921 (E_RNA) where: Base-Base interactions energy: -956.014 where: short stacking energy: -421.090 Base-Backbone interact. energy: -0.069 local terms energy: -522.021538 where: bonds (distance) C4'-P energy: -99.658 bonds (distance) P-C4' energy: -112.397 flat angles C4'-P-C4' energy: -135.293 flat angles P-C4'-P energy: -73.952 tors. eta vs tors. theta energy: -100.721 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1427.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.554763 (E_RNA) where: Base-Base interactions energy: -943.260 where: short stacking energy: -387.933 Base-Backbone interact. energy: 0.415 local terms energy: -489.709841 where: bonds (distance) C4'-P energy: -90.022 bonds (distance) P-C4' energy: -111.117 flat angles C4'-P-C4' energy: -129.145 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -95.270 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1274.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.420657 (E_RNA) where: Base-Base interactions energy: -806.776 where: short stacking energy: -361.351 Base-Backbone interact. energy: 0.503 local terms energy: -476.147900 where: bonds (distance) C4'-P energy: -105.104 bonds (distance) P-C4' energy: -112.566 flat angles C4'-P-C4' energy: -95.578 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -94.222 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2443.139381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.139381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.840983 (E_RNA) where: Base-Base interactions energy: -1689.306 where: short stacking energy: -671.583 Base-Backbone interact. energy: 5.323 local terms energy: -759.857917 where: bonds (distance) C4'-P energy: -123.071 bonds (distance) P-C4' energy: -151.234 flat angles C4'-P-C4' energy: -162.583 flat angles P-C4'-P energy: -110.599 tors. eta vs tors. theta energy: -212.371 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2373.873736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.873736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.302487 (E_RNA) where: Base-Base interactions energy: -1605.723 where: short stacking energy: -679.931 Base-Backbone interact. energy: -1.438 local terms energy: -772.141479 where: bonds (distance) C4'-P energy: -138.139 bonds (distance) P-C4' energy: -138.024 flat angles C4'-P-C4' energy: -164.435 flat angles P-C4'-P energy: -107.849 tors. eta vs tors. theta energy: -223.696 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2233.174867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.174867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.142136 (E_RNA) where: Base-Base interactions energy: -1529.568 where: short stacking energy: -654.607 Base-Backbone interact. energy: -4.457 local terms energy: -705.117239 where: bonds (distance) C4'-P energy: -119.564 bonds (distance) P-C4' energy: -135.536 flat angles C4'-P-C4' energy: -148.699 flat angles P-C4'-P energy: -88.547 tors. eta vs tors. theta energy: -212.771 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2099.244692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.244692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.494024 (E_RNA) where: Base-Base interactions energy: -1458.511 where: short stacking energy: -623.171 Base-Backbone interact. energy: -5.703 local terms energy: -636.280232 where: bonds (distance) C4'-P energy: -114.423 bonds (distance) P-C4' energy: -111.880 flat angles C4'-P-C4' energy: -141.694 flat angles P-C4'-P energy: -79.012 tors. eta vs tors. theta energy: -189.271 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1880.446854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.446854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.323969 (E_RNA) where: Base-Base interactions energy: -1268.554 where: short stacking energy: -544.674 Base-Backbone interact. energy: -1.153 local terms energy: -615.617034 where: bonds (distance) C4'-P energy: -124.963 bonds (distance) P-C4' energy: -99.518 flat angles C4'-P-C4' energy: -147.559 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -154.326 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1865.179359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.179359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.637594 (E_RNA) where: Base-Base interactions energy: -1235.255 where: short stacking energy: -520.502 Base-Backbone interact. energy: 3.229 local terms energy: -636.611732 where: bonds (distance) C4'-P energy: -131.607 bonds (distance) P-C4' energy: -134.687 flat angles C4'-P-C4' energy: -129.757 flat angles P-C4'-P energy: -89.695 tors. eta vs tors. theta energy: -150.866 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1649.002327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.002327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.204940 (E_RNA) where: Base-Base interactions energy: -1067.733 where: short stacking energy: -475.580 Base-Backbone interact. energy: 0.103 local terms energy: -587.574059 where: bonds (distance) C4'-P energy: -121.263 bonds (distance) P-C4' energy: -134.761 flat angles C4'-P-C4' energy: -130.237 flat angles P-C4'-P energy: -80.409 tors. eta vs tors. theta energy: -120.903 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1444.246529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.246529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.328791 (E_RNA) where: Base-Base interactions energy: -962.146 where: short stacking energy: -386.390 Base-Backbone interact. energy: 2.533 local terms energy: -487.716198 where: bonds (distance) C4'-P energy: -102.572 bonds (distance) P-C4' energy: -131.224 flat angles C4'-P-C4' energy: -97.184 flat angles P-C4'-P energy: -72.153 tors. eta vs tors. theta energy: -84.582 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1408.833346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.833346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.996983 (E_RNA) where: Base-Base interactions energy: -973.772 where: short stacking energy: -392.340 Base-Backbone interact. energy: -0.769 local terms energy: -437.455312 where: bonds (distance) C4'-P energy: -101.403 bonds (distance) P-C4' energy: -83.996 flat angles C4'-P-C4' energy: -108.452 flat angles P-C4'-P energy: -61.616 tors. eta vs tors. theta energy: -81.989 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1263.225517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.225517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.060692 (E_RNA) where: Base-Base interactions energy: -801.875 where: short stacking energy: -334.042 Base-Backbone interact. energy: -2.825 local terms energy: -469.360424 where: bonds (distance) C4'-P energy: -121.017 bonds (distance) P-C4' energy: -81.854 flat angles C4'-P-C4' energy: -116.054 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2487.593991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.593991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.109606 (E_RNA) where: Base-Base interactions energy: -1712.837 where: short stacking energy: -699.592 Base-Backbone interact. energy: -3.361 local terms energy: -772.911929 where: bonds (distance) C4'-P energy: -142.152 bonds (distance) P-C4' energy: -140.378 flat angles C4'-P-C4' energy: -163.015 flat angles P-C4'-P energy: -116.998 tors. eta vs tors. theta energy: -210.369 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2388.812429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.812429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.456564 (E_RNA) where: Base-Base interactions energy: -1611.372 where: short stacking energy: -707.054 Base-Backbone interact. energy: -3.676 local terms energy: -777.408064 where: bonds (distance) C4'-P energy: -136.623 bonds (distance) P-C4' energy: -137.306 flat angles C4'-P-C4' energy: -166.598 flat angles P-C4'-P energy: -114.467 tors. eta vs tors. theta energy: -222.414 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2240.368809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.368809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.572116 (E_RNA) where: Base-Base interactions energy: -1489.161 where: short stacking energy: -637.495 Base-Backbone interact. energy: -2.349 local terms energy: -755.061856 where: bonds (distance) C4'-P energy: -135.259 bonds (distance) P-C4' energy: -142.687 flat angles C4'-P-C4' energy: -153.258 flat angles P-C4'-P energy: -115.382 tors. eta vs tors. theta energy: -208.477 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2110.862711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.862711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.630880 (E_RNA) where: Base-Base interactions energy: -1430.927 where: short stacking energy: -586.685 Base-Backbone interact. energy: -0.298 local terms energy: -681.406388 where: bonds (distance) C4'-P energy: -133.064 bonds (distance) P-C4' energy: -138.182 flat angles C4'-P-C4' energy: -142.838 flat angles P-C4'-P energy: -103.729 tors. eta vs tors. theta energy: -163.593 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1938.600358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.600358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.823282 (E_RNA) where: Base-Base interactions energy: -1296.444 where: short stacking energy: -547.496 Base-Backbone interact. energy: 0.338 local terms energy: -644.717124 where: bonds (distance) C4'-P energy: -115.081 bonds (distance) P-C4' energy: -126.165 flat angles C4'-P-C4' energy: -140.713 flat angles P-C4'-P energy: -105.884 tors. eta vs tors. theta energy: -156.875 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1778.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.749366 (E_RNA) where: Base-Base interactions energy: -1195.505 where: short stacking energy: -531.319 Base-Backbone interact. energy: -1.883 local terms energy: -589.361994 where: bonds (distance) C4'-P energy: -109.684 bonds (distance) P-C4' energy: -112.961 flat angles C4'-P-C4' energy: -114.354 flat angles P-C4'-P energy: -94.581 tors. eta vs tors. theta energy: -157.782 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1560.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.239854 (E_RNA) where: Base-Base interactions energy: -1022.191 where: short stacking energy: -431.858 Base-Backbone interact. energy: -5.117 local terms energy: -536.931714 where: bonds (distance) C4'-P energy: -113.495 bonds (distance) P-C4' energy: -107.041 flat angles C4'-P-C4' energy: -134.666 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -112.821 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1503.915180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.915180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.541829 (E_RNA) where: Base-Base interactions energy: -1003.998 where: short stacking energy: -410.016 Base-Backbone interact. energy: 3.401 local terms energy: -508.945287 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -110.385 flat angles C4'-P-C4' energy: -108.280 flat angles P-C4'-P energy: -65.216 tors. eta vs tors. theta energy: -104.510 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1391.855665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.855665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.385663 (E_RNA) where: Base-Base interactions energy: -905.200 where: short stacking energy: -390.565 Base-Backbone interact. energy: 3.519 local terms energy: -497.704301 where: bonds (distance) C4'-P energy: -99.858 bonds (distance) P-C4' energy: -104.895 flat angles C4'-P-C4' energy: -126.033 flat angles P-C4'-P energy: -80.930 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1251.510850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.510850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.274267 (E_RNA) where: Base-Base interactions energy: -843.552 where: short stacking energy: -331.465 Base-Backbone interact. energy: 0.796 local terms energy: -420.518551 where: bonds (distance) C4'-P energy: -92.132 bonds (distance) P-C4' energy: -109.956 flat angles C4'-P-C4' energy: -87.522 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2469.107834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.107834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.428795 (E_RNA) where: Base-Base interactions energy: -1725.141 where: short stacking energy: -696.565 Base-Backbone interact. energy: -4.899 local terms energy: -741.388871 where: bonds (distance) C4'-P energy: -134.478 bonds (distance) P-C4' energy: -142.307 flat angles C4'-P-C4' energy: -160.127 flat angles P-C4'-P energy: -104.362 tors. eta vs tors. theta energy: -200.114 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2352.053505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.053505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.321328 (E_RNA) where: Base-Base interactions energy: -1573.017 where: short stacking energy: -665.682 Base-Backbone interact. energy: -5.435 local terms energy: -775.870233 where: bonds (distance) C4'-P energy: -148.921 bonds (distance) P-C4' energy: -142.306 flat angles C4'-P-C4' energy: -164.985 flat angles P-C4'-P energy: -102.547 tors. eta vs tors. theta energy: -217.112 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2247.029275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.029275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.683856 (E_RNA) where: Base-Base interactions energy: -1522.875 where: short stacking energy: -640.683 Base-Backbone interact. energy: -4.444 local terms energy: -727.364894 where: bonds (distance) C4'-P energy: -142.220 bonds (distance) P-C4' energy: -138.894 flat angles C4'-P-C4' energy: -148.950 flat angles P-C4'-P energy: -91.346 tors. eta vs tors. theta energy: -205.954 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2131.497087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.497087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.810219 (E_RNA) where: Base-Base interactions energy: -1443.600 where: short stacking energy: -586.794 Base-Backbone interact. energy: -5.011 local terms energy: -687.198507 where: bonds (distance) C4'-P energy: -122.054 bonds (distance) P-C4' energy: -137.514 flat angles C4'-P-C4' energy: -158.029 flat angles P-C4'-P energy: -96.384 tors. eta vs tors. theta energy: -173.218 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1913.609338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.609338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.544974 (E_RNA) where: Base-Base interactions energy: -1271.120 where: short stacking energy: -548.537 Base-Backbone interact. energy: -3.456 local terms energy: -641.969307 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -130.036 flat angles C4'-P-C4' energy: -142.925 flat angles P-C4'-P energy: -78.182 tors. eta vs tors. theta energy: -170.402 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1723.832337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.832337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.115105 (E_RNA) where: Base-Base interactions energy: -1146.963 where: short stacking energy: -537.397 Base-Backbone interact. energy: -0.040 local terms energy: -583.111689 where: bonds (distance) C4'-P energy: -122.398 bonds (distance) P-C4' energy: -110.466 flat angles C4'-P-C4' energy: -129.033 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -146.682 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1635.600827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.600827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.334992 (E_RNA) where: Base-Base interactions energy: -1063.547 where: short stacking energy: -492.863 Base-Backbone interact. energy: -0.741 local terms energy: -575.047453 where: bonds (distance) C4'-P energy: -96.626 bonds (distance) P-C4' energy: -126.068 flat angles C4'-P-C4' energy: -132.692 flat angles P-C4'-P energy: -81.439 tors. eta vs tors. theta energy: -138.222 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1482.403024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.403024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.839717 (E_RNA) where: Base-Base interactions energy: -958.161 where: short stacking energy: -419.159 Base-Backbone interact. energy: -4.115 local terms energy: -531.563770 where: bonds (distance) C4'-P energy: -110.131 bonds (distance) P-C4' energy: -118.411 flat angles C4'-P-C4' energy: -128.423 flat angles P-C4'-P energy: -63.424 tors. eta vs tors. theta energy: -111.176 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1409.396859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.396859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.064362 (E_RNA) where: Base-Base interactions energy: -955.468 where: short stacking energy: -394.580 Base-Backbone interact. energy: 2.858 local terms energy: -461.454531 where: bonds (distance) C4'-P energy: -83.365 bonds (distance) P-C4' energy: -100.650 flat angles C4'-P-C4' energy: -116.759 flat angles P-C4'-P energy: -67.735 tors. eta vs tors. theta energy: -92.945 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1317.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.474275 (E_RNA) where: Base-Base interactions energy: -845.602 where: short stacking energy: -372.933 Base-Backbone interact. energy: 1.026 local terms energy: -486.897806 where: bonds (distance) C4'-P energy: -113.192 bonds (distance) P-C4' energy: -105.805 flat angles C4'-P-C4' energy: -109.905 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: -86.369 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2459.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.839361 (E_RNA) where: Base-Base interactions energy: -1697.406 where: short stacking energy: -692.483 Base-Backbone interact. energy: -4.172 local terms energy: -760.261594 where: bonds (distance) C4'-P energy: -133.753 bonds (distance) P-C4' energy: -136.803 flat angles C4'-P-C4' energy: -160.921 flat angles P-C4'-P energy: -114.728 tors. eta vs tors. theta energy: -214.058 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2343.800561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.800561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.288103 (E_RNA) where: Base-Base interactions energy: -1624.529 where: short stacking energy: -671.002 Base-Backbone interact. energy: -3.970 local terms energy: -719.789873 where: bonds (distance) C4'-P energy: -132.075 bonds (distance) P-C4' energy: -136.701 flat angles C4'-P-C4' energy: -141.072 flat angles P-C4'-P energy: -93.279 tors. eta vs tors. theta energy: -216.663 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2233.069440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.424390 (E_RNA) where: Base-Base interactions energy: -1509.696 where: short stacking energy: -639.058 Base-Backbone interact. energy: 0.659 local terms energy: -731.387276 where: bonds (distance) C4'-P energy: -135.131 bonds (distance) P-C4' energy: -147.595 flat angles C4'-P-C4' energy: -148.704 flat angles P-C4'-P energy: -99.553 tors. eta vs tors. theta energy: -200.405 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2083.528372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.528372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.470600 (E_RNA) where: Base-Base interactions energy: -1417.331 where: short stacking energy: -557.398 Base-Backbone interact. energy: -2.974 local terms energy: -665.166020 where: bonds (distance) C4'-P energy: -131.720 bonds (distance) P-C4' energy: -127.455 flat angles C4'-P-C4' energy: -154.259 flat angles P-C4'-P energy: -82.323 tors. eta vs tors. theta energy: -169.409 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1849.943587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.943587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.486539 (E_RNA) where: Base-Base interactions energy: -1235.209 where: short stacking energy: -566.993 Base-Backbone interact. energy: -3.464 local terms energy: -615.812586 where: bonds (distance) C4'-P energy: -127.596 bonds (distance) P-C4' energy: -120.136 flat angles C4'-P-C4' energy: -141.377 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -166.212 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1767.735139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.735139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.610803 (E_RNA) where: Base-Base interactions energy: -1182.571 where: short stacking energy: -512.957 Base-Backbone interact. energy: -2.204 local terms energy: -593.836149 where: bonds (distance) C4'-P energy: -123.825 bonds (distance) P-C4' energy: -110.541 flat angles C4'-P-C4' energy: -121.845 flat angles P-C4'-P energy: -91.905 tors. eta vs tors. theta energy: -145.719 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1647.111956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.111956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.376743 (E_RNA) where: Base-Base interactions energy: -1077.964 where: short stacking energy: -461.633 Base-Backbone interact. energy: -0.202 local terms energy: -571.210611 where: bonds (distance) C4'-P energy: -116.852 bonds (distance) P-C4' energy: -111.714 flat angles C4'-P-C4' energy: -139.807 flat angles P-C4'-P energy: -74.139 tors. eta vs tors. theta energy: -128.699 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1475.226430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.918457 (E_RNA) where: Base-Base interactions energy: -958.063 where: short stacking energy: -409.276 Base-Backbone interact. energy: -3.003 local terms energy: -521.852316 where: bonds (distance) C4'-P energy: -130.594 bonds (distance) P-C4' energy: -117.053 flat angles C4'-P-C4' energy: -111.989 flat angles P-C4'-P energy: -72.837 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1432.083550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.083550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.130707 (E_RNA) where: Base-Base interactions energy: -927.507 where: short stacking energy: -418.320 Base-Backbone interact. energy: -0.766 local terms energy: -510.858230 where: bonds (distance) C4'-P energy: -117.395 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -120.062 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -101.235 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1315.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.930332 (E_RNA) where: Base-Base interactions energy: -877.737 where: short stacking energy: -361.098 Base-Backbone interact. energy: 12.373 local terms energy: -457.566198 where: bonds (distance) C4'-P energy: -103.840 bonds (distance) P-C4' energy: -99.149 flat angles C4'-P-C4' energy: -115.643 flat angles P-C4'-P energy: -61.916 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2469.310699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.310699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.013488 (E_RNA) where: Base-Base interactions energy: -1745.020 where: short stacking energy: -716.879 Base-Backbone interact. energy: -4.286 local terms energy: -721.707583 where: bonds (distance) C4'-P energy: -119.693 bonds (distance) P-C4' energy: -120.618 flat angles C4'-P-C4' energy: -156.841 flat angles P-C4'-P energy: -113.517 tors. eta vs tors. theta energy: -211.039 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2324.755984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.755984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.110420 (E_RNA) where: Base-Base interactions energy: -1594.600 where: short stacking energy: -662.057 Base-Backbone interact. energy: -3.297 local terms energy: -730.213048 where: bonds (distance) C4'-P energy: -133.039 bonds (distance) P-C4' energy: -128.898 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -209.870 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2214.889684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.889684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.744782 (E_RNA) where: Base-Base interactions energy: -1498.451 where: short stacking energy: -664.903 Base-Backbone interact. energy: 0.012 local terms energy: -723.306367 where: bonds (distance) C4'-P energy: -136.525 bonds (distance) P-C4' energy: -127.360 flat angles C4'-P-C4' energy: -152.588 flat angles P-C4'-P energy: -107.825 tors. eta vs tors. theta energy: -199.007 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2077.439999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.439999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.975368 (E_RNA) where: Base-Base interactions energy: -1397.581 where: short stacking energy: -582.329 Base-Backbone interact. energy: -3.460 local terms energy: -677.934122 where: bonds (distance) C4'-P energy: -136.167 bonds (distance) P-C4' energy: -124.359 flat angles C4'-P-C4' energy: -144.725 flat angles P-C4'-P energy: -92.044 tors. eta vs tors. theta energy: -180.639 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1927.519704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.519704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.294553 (E_RNA) where: Base-Base interactions energy: -1257.898 where: short stacking energy: -533.806 Base-Backbone interact. energy: 2.003 local terms energy: -674.399814 where: bonds (distance) C4'-P energy: -133.285 bonds (distance) P-C4' energy: -131.248 flat angles C4'-P-C4' energy: -145.014 flat angles P-C4'-P energy: -92.459 tors. eta vs tors. theta energy: -172.394 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1842.080655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.080655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.193714 (E_RNA) where: Base-Base interactions energy: -1205.595 where: short stacking energy: -521.754 Base-Backbone interact. energy: -2.802 local terms energy: -639.796922 where: bonds (distance) C4'-P energy: -121.045 bonds (distance) P-C4' energy: -136.380 flat angles C4'-P-C4' energy: -141.450 flat angles P-C4'-P energy: -89.869 tors. eta vs tors. theta energy: -151.053 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1669.405678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.405678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.140281 (E_RNA) where: Base-Base interactions energy: -1121.355 where: short stacking energy: -480.684 Base-Backbone interact. energy: -3.980 local terms energy: -547.806015 where: bonds (distance) C4'-P energy: -109.320 bonds (distance) P-C4' energy: -108.686 flat angles C4'-P-C4' energy: -124.954 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -125.114 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1517.191442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.191442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.594333 (E_RNA) where: Base-Base interactions energy: -989.611 where: short stacking energy: -432.646 Base-Backbone interact. energy: 3.923 local terms energy: -533.905908 where: bonds (distance) C4'-P energy: -111.915 bonds (distance) P-C4' energy: -105.524 flat angles C4'-P-C4' energy: -127.931 flat angles P-C4'-P energy: -77.653 tors. eta vs tors. theta energy: -110.883 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1426.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.184075 (E_RNA) where: Base-Base interactions energy: -937.665 where: short stacking energy: -382.174 Base-Backbone interact. energy: -3.257 local terms energy: -493.262724 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -112.162 flat angles C4'-P-C4' energy: -109.865 flat angles P-C4'-P energy: -73.445 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1271.097961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.097961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.726184 (E_RNA) where: Base-Base interactions energy: -855.942 where: short stacking energy: -329.263 Base-Backbone interact. energy: 2.995 local terms energy: -437.779010 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -110.044 flat angles C4'-P-C4' energy: -96.929 flat angles P-C4'-P energy: -60.064 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 19.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2498.714592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.714592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.664798 (E_RNA) where: Base-Base interactions energy: -1724.128 where: short stacking energy: -710.059 Base-Backbone interact. energy: -4.798 local terms energy: -771.739029 where: bonds (distance) C4'-P energy: -145.592 bonds (distance) P-C4' energy: -135.966 flat angles C4'-P-C4' energy: -167.683 flat angles P-C4'-P energy: -107.174 tors. eta vs tors. theta energy: -215.324 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2325.476278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.476278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.164500 (E_RNA) where: Base-Base interactions energy: -1615.143 where: short stacking energy: -677.514 Base-Backbone interact. energy: -3.871 local terms energy: -709.150486 where: bonds (distance) C4'-P energy: -112.511 bonds (distance) P-C4' energy: -141.896 flat angles C4'-P-C4' energy: -159.922 flat angles P-C4'-P energy: -93.526 tors. eta vs tors. theta energy: -201.296 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2214.882160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.882160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.645816 (E_RNA) where: Base-Base interactions energy: -1512.123 where: short stacking energy: -662.612 Base-Backbone interact. energy: -0.558 local terms energy: -708.964926 where: bonds (distance) C4'-P energy: -132.946 bonds (distance) P-C4' energy: -121.367 flat angles C4'-P-C4' energy: -146.938 flat angles P-C4'-P energy: -94.795 tors. eta vs tors. theta energy: -212.919 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2139.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.959930 (E_RNA) where: Base-Base interactions energy: -1447.820 where: short stacking energy: -612.812 Base-Backbone interact. energy: -1.639 local terms energy: -692.500809 where: bonds (distance) C4'-P energy: -118.887 bonds (distance) P-C4' energy: -131.012 flat angles C4'-P-C4' energy: -144.935 flat angles P-C4'-P energy: -114.768 tors. eta vs tors. theta energy: -182.899 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1940.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.383115 (E_RNA) where: Base-Base interactions energy: -1287.333 where: short stacking energy: -560.955 Base-Backbone interact. energy: 0.471 local terms energy: -659.520536 where: bonds (distance) C4'-P energy: -122.384 bonds (distance) P-C4' energy: -128.468 flat angles C4'-P-C4' energy: -152.529 flat angles P-C4'-P energy: -92.258 tors. eta vs tors. theta energy: -163.882 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1804.383716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.383716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.864982 (E_RNA) where: Base-Base interactions energy: -1194.042 where: short stacking energy: -497.051 Base-Backbone interact. energy: -1.884 local terms energy: -610.938380 where: bonds (distance) C4'-P energy: -117.007 bonds (distance) P-C4' energy: -128.523 flat angles C4'-P-C4' energy: -132.928 flat angles P-C4'-P energy: -79.541 tors. eta vs tors. theta energy: -152.940 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1665.449992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.449992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.775301 (E_RNA) where: Base-Base interactions energy: -1123.312 where: short stacking energy: -487.929 Base-Backbone interact. energy: 0.944 local terms energy: -544.406986 where: bonds (distance) C4'-P energy: -104.231 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -123.680 flat angles P-C4'-P energy: -81.428 tors. eta vs tors. theta energy: -129.136 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1528.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.680367 (E_RNA) where: Base-Base interactions energy: -1017.234 where: short stacking energy: -439.938 Base-Backbone interact. energy: 14.106 local terms energy: -527.552340 where: bonds (distance) C4'-P energy: -111.123 bonds (distance) P-C4' energy: -107.913 flat angles C4'-P-C4' energy: -122.207 flat angles P-C4'-P energy: -77.899 tors. eta vs tors. theta energy: -108.409 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1358.444490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.444490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.807136 (E_RNA) where: Base-Base interactions energy: -897.606 where: short stacking energy: -404.553 Base-Backbone interact. energy: -2.747 local terms energy: -470.453615 where: bonds (distance) C4'-P energy: -121.920 bonds (distance) P-C4' energy: -112.744 flat angles C4'-P-C4' energy: -103.171 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -92.502 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1298.984798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.984798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.605662 (E_RNA) where: Base-Base interactions energy: -850.006 where: short stacking energy: -371.418 Base-Backbone interact. energy: 2.095 local terms energy: -462.693987 where: bonds (distance) C4'-P energy: -102.756 bonds (distance) P-C4' energy: -108.255 flat angles C4'-P-C4' energy: -113.210 flat angles P-C4'-P energy: -66.928 tors. eta vs tors. theta energy: -71.545 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2480.889894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.889894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.161847 (E_RNA) where: Base-Base interactions energy: -1724.636 where: short stacking energy: -707.435 Base-Backbone interact. energy: -0.604 local terms energy: -757.921191 where: bonds (distance) C4'-P energy: -139.938 bonds (distance) P-C4' energy: -150.731 flat angles C4'-P-C4' energy: -156.350 flat angles P-C4'-P energy: -100.326 tors. eta vs tors. theta energy: -210.576 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2328.595071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.595071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.742092 (E_RNA) where: Base-Base interactions energy: -1605.916 where: short stacking energy: -655.154 Base-Backbone interact. energy: -4.348 local terms energy: -721.478531 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -139.538 flat angles C4'-P-C4' energy: -157.595 flat angles P-C4'-P energy: -100.020 tors. eta vs tors. theta energy: -198.839 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2235.671253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.671253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.142713 (E_RNA) where: Base-Base interactions energy: -1537.205 where: short stacking energy: -637.918 Base-Backbone interact. energy: 1.053 local terms energy: -705.990322 where: bonds (distance) C4'-P energy: -126.393 bonds (distance) P-C4' energy: -128.573 flat angles C4'-P-C4' energy: -151.898 flat angles P-C4'-P energy: -101.963 tors. eta vs tors. theta energy: -197.165 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2122.205501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.205501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.290066 (E_RNA) where: Base-Base interactions energy: -1471.676 where: short stacking energy: -591.517 Base-Backbone interact. energy: 1.562 local terms energy: -654.176168 where: bonds (distance) C4'-P energy: -107.391 bonds (distance) P-C4' energy: -135.295 flat angles C4'-P-C4' energy: -146.366 flat angles P-C4'-P energy: -94.297 tors. eta vs tors. theta energy: -170.827 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1890.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.644473 (E_RNA) where: Base-Base interactions energy: -1271.145 where: short stacking energy: -525.073 Base-Backbone interact. energy: -0.605 local terms energy: -625.893720 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -127.491 flat angles C4'-P-C4' energy: -138.182 flat angles P-C4'-P energy: -91.142 tors. eta vs tors. theta energy: -163.088 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1812.171918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.171918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.882274 (E_RNA) where: Base-Base interactions energy: -1201.825 where: short stacking energy: -529.226 Base-Backbone interact. energy: 2.464 local terms energy: -616.521048 where: bonds (distance) C4'-P energy: -117.012 bonds (distance) P-C4' energy: -94.862 flat angles C4'-P-C4' energy: -146.092 flat angles P-C4'-P energy: -88.631 tors. eta vs tors. theta energy: -169.925 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1628.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.743541 (E_RNA) where: Base-Base interactions energy: -1048.828 where: short stacking energy: -452.748 Base-Backbone interact. energy: 0.418 local terms energy: -584.333759 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -129.605 flat angles C4'-P-C4' energy: -124.278 flat angles P-C4'-P energy: -70.590 tors. eta vs tors. theta energy: -127.661 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1568.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.582145 (E_RNA) where: Base-Base interactions energy: -1047.720 where: short stacking energy: -461.196 Base-Backbone interact. energy: 0.089 local terms energy: -524.951415 where: bonds (distance) C4'-P energy: -118.016 bonds (distance) P-C4' energy: -94.153 flat angles C4'-P-C4' energy: -117.267 flat angles P-C4'-P energy: -78.936 tors. eta vs tors. theta energy: -116.580 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1304.885904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.885904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.157970 (E_RNA) where: Base-Base interactions energy: -832.632 where: short stacking energy: -356.406 Base-Backbone interact. energy: -1.714 local terms energy: -490.811542 where: bonds (distance) C4'-P energy: -115.024 bonds (distance) P-C4' energy: -113.053 flat angles C4'-P-C4' energy: -119.328 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: 20.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1295.948405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.948405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.118923 (E_RNA) where: Base-Base interactions energy: -843.275 where: short stacking energy: -360.846 Base-Backbone interact. energy: -2.879 local terms energy: -456.964828 where: bonds (distance) C4'-P energy: -105.577 bonds (distance) P-C4' energy: -117.860 flat angles C4'-P-C4' energy: -100.812 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2467.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.404321 (E_RNA) where: Base-Base interactions energy: -1725.449 where: short stacking energy: -687.471 Base-Backbone interact. energy: -2.759 local terms energy: -741.195586 where: bonds (distance) C4'-P energy: -135.558 bonds (distance) P-C4' energy: -142.711 flat angles C4'-P-C4' energy: -148.663 flat angles P-C4'-P energy: -97.691 tors. eta vs tors. theta energy: -216.573 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2297.484330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.484330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.267478 (E_RNA) where: Base-Base interactions energy: -1594.294 where: short stacking energy: -649.691 Base-Backbone interact. energy: -1.328 local terms energy: -705.646078 where: bonds (distance) C4'-P energy: -131.637 bonds (distance) P-C4' energy: -124.303 flat angles C4'-P-C4' energy: -155.352 flat angles P-C4'-P energy: -91.828 tors. eta vs tors. theta energy: -202.527 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2229.901608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.901608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.897904 (E_RNA) where: Base-Base interactions energy: -1499.649 where: short stacking energy: -636.972 Base-Backbone interact. energy: -7.277 local terms energy: -729.972017 where: bonds (distance) C4'-P energy: -148.417 bonds (distance) P-C4' energy: -125.519 flat angles C4'-P-C4' energy: -154.362 flat angles P-C4'-P energy: -97.491 tors. eta vs tors. theta energy: -204.183 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2100.015506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.015506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.072593 (E_RNA) where: Base-Base interactions energy: -1447.126 where: short stacking energy: -600.098 Base-Backbone interact. energy: -4.530 local terms energy: -650.417106 where: bonds (distance) C4'-P energy: -117.973 bonds (distance) P-C4' energy: -128.695 flat angles C4'-P-C4' energy: -143.151 flat angles P-C4'-P energy: -87.765 tors. eta vs tors. theta energy: -172.833 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1845.983746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.983746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.628021 (E_RNA) where: Base-Base interactions energy: -1243.577 where: short stacking energy: -532.297 Base-Backbone interact. energy: 4.100 local terms energy: -615.151435 where: bonds (distance) C4'-P energy: -121.553 bonds (distance) P-C4' energy: -121.339 flat angles C4'-P-C4' energy: -126.568 flat angles P-C4'-P energy: -94.321 tors. eta vs tors. theta energy: -151.370 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1797.343055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.343055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.230346 (E_RNA) where: Base-Base interactions energy: -1196.729 where: short stacking energy: -527.764 Base-Backbone interact. energy: -0.435 local terms energy: -603.066018 where: bonds (distance) C4'-P energy: -99.738 bonds (distance) P-C4' energy: -123.079 flat angles C4'-P-C4' energy: -147.137 flat angles P-C4'-P energy: -70.545 tors. eta vs tors. theta energy: -162.566 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1612.742014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.742014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.695868 (E_RNA) where: Base-Base interactions energy: -1059.338 where: short stacking energy: -457.691 Base-Backbone interact. energy: -2.409 local terms energy: -560.948756 where: bonds (distance) C4'-P energy: -103.621 bonds (distance) P-C4' energy: -117.799 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -90.104 tors. eta vs tors. theta energy: -111.524 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1497.419436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.419436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.715392 (E_RNA) where: Base-Base interactions energy: -970.371 where: short stacking energy: -408.921 Base-Backbone interact. energy: -0.810 local terms energy: -530.534886 where: bonds (distance) C4'-P energy: -108.288 bonds (distance) P-C4' energy: -111.535 flat angles C4'-P-C4' energy: -113.366 flat angles P-C4'-P energy: -87.532 tors. eta vs tors. theta energy: -109.814 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1378.438652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.438652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.292685 (E_RNA) where: Base-Base interactions energy: -879.588 where: short stacking energy: -371.030 Base-Backbone interact. energy: 7.225 local terms energy: -513.929539 where: bonds (distance) C4'-P energy: -123.080 bonds (distance) P-C4' energy: -118.762 flat angles C4'-P-C4' energy: -119.451 flat angles P-C4'-P energy: -71.285 tors. eta vs tors. theta energy: -81.351 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1262.158378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.158378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.334021 (E_RNA) where: Base-Base interactions energy: -838.035 where: short stacking energy: -351.188 Base-Backbone interact. energy: 1.670 local terms energy: -445.969245 where: bonds (distance) C4'-P energy: -103.935 bonds (distance) P-C4' energy: -104.940 flat angles C4'-P-C4' energy: -98.708 flat angles P-C4'-P energy: -62.383 tors. eta vs tors. theta energy: -76.002 Dist. restrs. and SS energy: 20.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2496.088930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.088930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.427416 (E_RNA) where: Base-Base interactions energy: -1741.409 where: short stacking energy: -715.562 Base-Backbone interact. energy: -4.784 local terms energy: -751.233924 where: bonds (distance) C4'-P energy: -139.484 bonds (distance) P-C4' energy: -126.712 flat angles C4'-P-C4' energy: -162.797 flat angles P-C4'-P energy: -107.165 tors. eta vs tors. theta energy: -215.076 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2305.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.412068 (E_RNA) where: Base-Base interactions energy: -1585.816 where: short stacking energy: -651.644 Base-Backbone interact. energy: -1.948 local terms energy: -723.647408 where: bonds (distance) C4'-P energy: -131.326 bonds (distance) P-C4' energy: -146.862 flat angles C4'-P-C4' energy: -155.771 flat angles P-C4'-P energy: -96.061 tors. eta vs tors. theta energy: -193.627 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2270.908206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.908206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.691746 (E_RNA) where: Base-Base interactions energy: -1568.847 where: short stacking energy: -678.523 Base-Backbone interact. energy: -1.697 local terms energy: -708.147960 where: bonds (distance) C4'-P energy: -137.359 bonds (distance) P-C4' energy: -124.486 flat angles C4'-P-C4' energy: -151.525 flat angles P-C4'-P energy: -84.839 tors. eta vs tors. theta energy: -209.939 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2102.233961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.233961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.057468 (E_RNA) where: Base-Base interactions energy: -1438.091 where: short stacking energy: -573.139 Base-Backbone interact. energy: -2.984 local terms energy: -662.982717 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -135.814 flat angles C4'-P-C4' energy: -136.999 flat angles P-C4'-P energy: -90.534 tors. eta vs tors. theta energy: -172.101 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1894.563870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.563870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.943991 (E_RNA) where: Base-Base interactions energy: -1251.789 where: short stacking energy: -536.592 Base-Backbone interact. energy: -1.110 local terms energy: -645.044292 where: bonds (distance) C4'-P energy: -123.096 bonds (distance) P-C4' energy: -122.502 flat angles C4'-P-C4' energy: -143.468 flat angles P-C4'-P energy: -89.529 tors. eta vs tors. theta energy: -166.448 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1810.381258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.381258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.241969 (E_RNA) where: Base-Base interactions energy: -1225.818 where: short stacking energy: -534.158 Base-Backbone interact. energy: 2.892 local terms energy: -590.315665 where: bonds (distance) C4'-P energy: -110.971 bonds (distance) P-C4' energy: -117.304 flat angles C4'-P-C4' energy: -126.487 flat angles P-C4'-P energy: -87.227 tors. eta vs tors. theta energy: -148.327 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1636.050401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.050401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.567104 (E_RNA) where: Base-Base interactions energy: -1045.728 where: short stacking energy: -457.858 Base-Backbone interact. energy: -2.424 local terms energy: -594.415684 where: bonds (distance) C4'-P energy: -112.235 bonds (distance) P-C4' energy: -140.588 flat angles C4'-P-C4' energy: -127.341 flat angles P-C4'-P energy: -86.805 tors. eta vs tors. theta energy: -127.447 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1528.255185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.255185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.316560 (E_RNA) where: Base-Base interactions energy: -987.234 where: short stacking energy: -449.904 Base-Backbone interact. energy: 2.258 local terms energy: -548.340047 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -109.387 flat angles C4'-P-C4' energy: -128.913 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -111.194 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1397.720880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.720880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.140180 (E_RNA) where: Base-Base interactions energy: -907.459 where: short stacking energy: -378.967 Base-Backbone interact. energy: -1.453 local terms energy: -499.229051 where: bonds (distance) C4'-P energy: -113.143 bonds (distance) P-C4' energy: -132.222 flat angles C4'-P-C4' energy: -110.464 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -85.801 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1294.764888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.764888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.331302 (E_RNA) where: Base-Base interactions energy: -838.339 where: short stacking energy: -355.352 Base-Backbone interact. energy: 0.051 local terms energy: -474.042885 where: bonds (distance) C4'-P energy: -118.159 bonds (distance) P-C4' energy: -104.587 flat angles C4'-P-C4' energy: -119.207 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 17.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2464.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.836317 (E_RNA) where: Base-Base interactions energy: -1721.533 where: short stacking energy: -663.881 Base-Backbone interact. energy: -5.922 local terms energy: -738.381067 where: bonds (distance) C4'-P energy: -132.083 bonds (distance) P-C4' energy: -144.099 flat angles C4'-P-C4' energy: -145.174 flat angles P-C4'-P energy: -106.701 tors. eta vs tors. theta energy: -210.325 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2290.709054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.709054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.373213 (E_RNA) where: Base-Base interactions energy: -1564.430 where: short stacking energy: -648.280 Base-Backbone interact. energy: -2.849 local terms energy: -727.094368 where: bonds (distance) C4'-P energy: -134.817 bonds (distance) P-C4' energy: -139.215 flat angles C4'-P-C4' energy: -147.463 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -212.689 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2252.123172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.123172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.156324 (E_RNA) where: Base-Base interactions energy: -1527.067 where: short stacking energy: -664.438 Base-Backbone interact. energy: -6.050 local terms energy: -728.039597 where: bonds (distance) C4'-P energy: -124.533 bonds (distance) P-C4' energy: -142.486 flat angles C4'-P-C4' energy: -150.894 flat angles P-C4'-P energy: -94.525 tors. eta vs tors. theta energy: -215.603 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2093.550143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.550143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.768932 (E_RNA) where: Base-Base interactions energy: -1416.596 where: short stacking energy: -584.237 Base-Backbone interact. energy: -4.245 local terms energy: -675.928062 where: bonds (distance) C4'-P energy: -129.270 bonds (distance) P-C4' energy: -136.319 flat angles C4'-P-C4' energy: -140.329 flat angles P-C4'-P energy: -101.293 tors. eta vs tors. theta energy: -168.718 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1903.981602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.981602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.569129 (E_RNA) where: Base-Base interactions energy: -1255.246 where: short stacking energy: -535.719 Base-Backbone interact. energy: -0.480 local terms energy: -654.843442 where: bonds (distance) C4'-P energy: -140.847 bonds (distance) P-C4' energy: -123.589 flat angles C4'-P-C4' energy: -136.371 flat angles P-C4'-P energy: -89.584 tors. eta vs tors. theta energy: -164.452 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1798.928325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.928325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.064185 (E_RNA) where: Base-Base interactions energy: -1187.492 where: short stacking energy: -528.460 Base-Backbone interact. energy: -1.582 local terms energy: -611.989791 where: bonds (distance) C4'-P energy: -112.443 bonds (distance) P-C4' energy: -116.145 flat angles C4'-P-C4' energy: -142.400 flat angles P-C4'-P energy: -86.802 tors. eta vs tors. theta energy: -154.200 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1611.013345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.013345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.702529 (E_RNA) where: Base-Base interactions energy: -1087.561 where: short stacking energy: -466.953 Base-Backbone interact. energy: -4.102 local terms energy: -525.039534 where: bonds (distance) C4'-P energy: -100.176 bonds (distance) P-C4' energy: -101.806 flat angles C4'-P-C4' energy: -120.005 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -116.938 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1500.025116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.025116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.168899 (E_RNA) where: Base-Base interactions energy: -976.827 where: short stacking energy: -416.379 Base-Backbone interact. energy: -0.940 local terms energy: -527.402518 where: bonds (distance) C4'-P energy: -109.039 bonds (distance) P-C4' energy: -117.275 flat angles C4'-P-C4' energy: -126.119 flat angles P-C4'-P energy: -74.926 tors. eta vs tors. theta energy: -100.044 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1376.168370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.168370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.971265 (E_RNA) where: Base-Base interactions energy: -895.723 where: short stacking energy: -344.261 Base-Backbone interact. energy: 2.417 local terms energy: -484.665568 where: bonds (distance) C4'-P energy: -111.463 bonds (distance) P-C4' energy: -121.567 flat angles C4'-P-C4' energy: -107.068 flat angles P-C4'-P energy: -62.393 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1306.779775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.779775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.085254 (E_RNA) where: Base-Base interactions energy: -867.713 where: short stacking energy: -357.290 Base-Backbone interact. energy: -3.370 local terms energy: -447.001857 where: bonds (distance) C4'-P energy: -102.046 bonds (distance) P-C4' energy: -110.480 flat angles C4'-P-C4' energy: -102.065 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2455.263112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.263112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.284730 (E_RNA) where: Base-Base interactions energy: -1701.344 where: short stacking energy: -693.898 Base-Backbone interact. energy: -2.324 local terms energy: -753.616704 where: bonds (distance) C4'-P energy: -130.521 bonds (distance) P-C4' energy: -129.555 flat angles C4'-P-C4' energy: -163.355 flat angles P-C4'-P energy: -112.767 tors. eta vs tors. theta energy: -217.419 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2306.329650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.329650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.327056 (E_RNA) where: Base-Base interactions energy: -1600.602 where: short stacking energy: -678.364 Base-Backbone interact. energy: 1.643 local terms energy: -711.367993 where: bonds (distance) C4'-P energy: -113.353 bonds (distance) P-C4' energy: -134.620 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -104.895 tors. eta vs tors. theta energy: -212.871 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2245.640584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.640584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.170113 (E_RNA) where: Base-Base interactions energy: -1540.485 where: short stacking energy: -678.304 Base-Backbone interact. energy: -6.657 local terms energy: -708.027972 where: bonds (distance) C4'-P energy: -122.652 bonds (distance) P-C4' energy: -130.527 flat angles C4'-P-C4' energy: -145.582 flat angles P-C4'-P energy: -103.937 tors. eta vs tors. theta energy: -205.331 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2104.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.209654 (E_RNA) where: Base-Base interactions energy: -1419.403 where: short stacking energy: -580.349 Base-Backbone interact. energy: -6.100 local terms energy: -680.706520 where: bonds (distance) C4'-P energy: -120.365 bonds (distance) P-C4' energy: -125.516 flat angles C4'-P-C4' energy: -147.204 flat angles P-C4'-P energy: -105.762 tors. eta vs tors. theta energy: -181.860 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1879.115813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.331836 (E_RNA) where: Base-Base interactions energy: -1230.610 where: short stacking energy: -573.624 Base-Backbone interact. energy: -0.773 local terms energy: -660.948998 where: bonds (distance) C4'-P energy: -113.346 bonds (distance) P-C4' energy: -133.648 flat angles C4'-P-C4' energy: -153.004 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -167.109 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1801.867643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.867643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.658048 (E_RNA) where: Base-Base interactions energy: -1175.332 where: short stacking energy: -532.005 Base-Backbone interact. energy: -1.801 local terms energy: -626.525474 where: bonds (distance) C4'-P energy: -138.362 bonds (distance) P-C4' energy: -118.683 flat angles C4'-P-C4' energy: -134.376 flat angles P-C4'-P energy: -85.774 tors. eta vs tors. theta energy: -149.331 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1667.796551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.796551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.986391 (E_RNA) where: Base-Base interactions energy: -1106.546 where: short stacking energy: -471.467 Base-Backbone interact. energy: -0.103 local terms energy: -567.337439 where: bonds (distance) C4'-P energy: -115.476 bonds (distance) P-C4' energy: -120.590 flat angles C4'-P-C4' energy: -130.276 flat angles P-C4'-P energy: -74.769 tors. eta vs tors. theta energy: -126.226 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1480.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.193303 (E_RNA) where: Base-Base interactions energy: -937.713 where: short stacking energy: -411.139 Base-Backbone interact. energy: 0.616 local terms energy: -548.096681 where: bonds (distance) C4'-P energy: -125.884 bonds (distance) P-C4' energy: -129.289 flat angles C4'-P-C4' energy: -113.025 flat angles P-C4'-P energy: -79.775 tors. eta vs tors. theta energy: -100.124 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1346.970022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.970022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.006276 (E_RNA) where: Base-Base interactions energy: -876.362 where: short stacking energy: -350.038 Base-Backbone interact. energy: 4.819 local terms energy: -481.463206 where: bonds (distance) C4'-P energy: -131.058 bonds (distance) P-C4' energy: -107.446 flat angles C4'-P-C4' energy: -107.794 flat angles P-C4'-P energy: -69.737 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1346.922362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.922362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.268272 (E_RNA) where: Base-Base interactions energy: -899.817 where: short stacking energy: -350.907 Base-Backbone interact. energy: -1.625 local terms energy: -453.826535 where: bonds (distance) C4'-P energy: -113.900 bonds (distance) P-C4' energy: -87.100 flat angles C4'-P-C4' energy: -115.083 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2415.414623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.414623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.553543 (E_RNA) where: Base-Base interactions energy: -1644.914 where: short stacking energy: -657.562 Base-Backbone interact. energy: -2.432 local terms energy: -771.207328 where: bonds (distance) C4'-P energy: -143.785 bonds (distance) P-C4' energy: -146.430 flat angles C4'-P-C4' energy: -158.537 flat angles P-C4'-P energy: -109.295 tors. eta vs tors. theta energy: -213.160 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2307.428826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.428826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.202027 (E_RNA) where: Base-Base interactions energy: -1560.736 where: short stacking energy: -638.296 Base-Backbone interact. energy: -5.056 local terms energy: -746.410062 where: bonds (distance) C4'-P energy: -138.995 bonds (distance) P-C4' energy: -145.963 flat angles C4'-P-C4' energy: -146.489 flat angles P-C4'-P energy: -111.163 tors. eta vs tors. theta energy: -203.800 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2234.687671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.687671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.162859 (E_RNA) where: Base-Base interactions energy: -1515.891 where: short stacking energy: -631.918 Base-Backbone interact. energy: -1.677 local terms energy: -724.595020 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -120.614 flat angles C4'-P-C4' energy: -165.913 flat angles P-C4'-P energy: -109.697 tors. eta vs tors. theta energy: -201.438 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2098.618907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.618907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.877539 (E_RNA) where: Base-Base interactions energy: -1420.503 where: short stacking energy: -602.945 Base-Backbone interact. energy: -3.482 local terms energy: -675.892247 where: bonds (distance) C4'-P energy: -121.209 bonds (distance) P-C4' energy: -111.364 flat angles C4'-P-C4' energy: -156.527 flat angles P-C4'-P energy: -116.780 tors. eta vs tors. theta energy: -170.011 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1912.111495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.111495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.978792 (E_RNA) where: Base-Base interactions energy: -1278.432 where: short stacking energy: -555.085 Base-Backbone interact. energy: -3.567 local terms energy: -634.980098 where: bonds (distance) C4'-P energy: -102.593 bonds (distance) P-C4' energy: -131.117 flat angles C4'-P-C4' energy: -146.293 flat angles P-C4'-P energy: -95.484 tors. eta vs tors. theta energy: -159.493 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1749.776444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.776444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.993520 (E_RNA) where: Base-Base interactions energy: -1147.550 where: short stacking energy: -504.458 Base-Backbone interact. energy: -0.047 local terms energy: -608.396382 where: bonds (distance) C4'-P energy: -111.910 bonds (distance) P-C4' energy: -133.901 flat angles C4'-P-C4' energy: -128.906 flat angles P-C4'-P energy: -95.117 tors. eta vs tors. theta energy: -138.563 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1643.662833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.814789 (E_RNA) where: Base-Base interactions energy: -1109.610 where: short stacking energy: -455.943 Base-Backbone interact. energy: -4.834 local terms energy: -530.370470 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -128.732 flat angles C4'-P-C4' energy: -120.725 flat angles P-C4'-P energy: -82.599 tors. eta vs tors. theta energy: -127.044 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1487.458148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.458148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.715497 (E_RNA) where: Base-Base interactions energy: -978.957 where: short stacking energy: -391.065 Base-Backbone interact. energy: 4.547 local terms energy: -516.305373 where: bonds (distance) C4'-P energy: -105.097 bonds (distance) P-C4' energy: -109.832 flat angles C4'-P-C4' energy: -123.128 flat angles P-C4'-P energy: -77.739 tors. eta vs tors. theta energy: -100.509 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1377.761927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.661943 (E_RNA) where: Base-Base interactions energy: -904.818 where: short stacking energy: -387.176 Base-Backbone interact. energy: 3.672 local terms energy: -497.516810 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -102.133 flat angles C4'-P-C4' energy: -106.042 flat angles P-C4'-P energy: -77.734 tors. eta vs tors. theta energy: -90.224 Dist. restrs. and SS energy: 20.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1405.330859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.330859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.882942 (E_RNA) where: Base-Base interactions energy: -921.984 where: short stacking energy: -379.981 Base-Backbone interact. energy: -2.132 local terms energy: -487.766599 where: bonds (distance) C4'-P energy: -112.175 bonds (distance) P-C4' energy: -108.997 flat angles C4'-P-C4' energy: -106.341 flat angles P-C4'-P energy: -66.662 tors. eta vs tors. theta energy: -93.593 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2444.182686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.182686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.381511 (E_RNA) where: Base-Base interactions energy: -1666.912 where: short stacking energy: -687.334 Base-Backbone interact. energy: 2.524 local terms energy: -781.993879 where: bonds (distance) C4'-P energy: -133.633 bonds (distance) P-C4' energy: -149.778 flat angles C4'-P-C4' energy: -165.113 flat angles P-C4'-P energy: -115.709 tors. eta vs tors. theta energy: -217.760 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2332.620419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.620419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.603625 (E_RNA) where: Base-Base interactions energy: -1576.582 where: short stacking energy: -666.879 Base-Backbone interact. energy: -4.671 local terms energy: -755.351500 where: bonds (distance) C4'-P energy: -144.027 bonds (distance) P-C4' energy: -134.768 flat angles C4'-P-C4' energy: -158.211 flat angles P-C4'-P energy: -108.469 tors. eta vs tors. theta energy: -209.876 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2230.039884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.039884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.949910 (E_RNA) where: Base-Base interactions energy: -1541.861 where: short stacking energy: -643.099 Base-Backbone interact. energy: -3.165 local terms energy: -692.924332 where: bonds (distance) C4'-P energy: -129.751 bonds (distance) P-C4' energy: -124.335 flat angles C4'-P-C4' energy: -142.283 flat angles P-C4'-P energy: -97.584 tors. eta vs tors. theta energy: -198.970 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2091.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.350624 (E_RNA) where: Base-Base interactions energy: -1430.527 where: short stacking energy: -608.062 Base-Backbone interact. energy: -1.114 local terms energy: -662.709545 where: bonds (distance) C4'-P energy: -102.934 bonds (distance) P-C4' energy: -144.598 flat angles C4'-P-C4' energy: -146.746 flat angles P-C4'-P energy: -92.998 tors. eta vs tors. theta energy: -175.434 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1956.298781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.298781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.153786 (E_RNA) where: Base-Base interactions energy: -1320.954 where: short stacking energy: -588.103 Base-Backbone interact. energy: -1.323 local terms energy: -637.876556 where: bonds (distance) C4'-P energy: -126.684 bonds (distance) P-C4' energy: -126.596 flat angles C4'-P-C4' energy: -126.836 flat angles P-C4'-P energy: -85.145 tors. eta vs tors. theta energy: -172.616 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1859.823176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.823176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.537127 (E_RNA) where: Base-Base interactions energy: -1248.602 where: short stacking energy: -561.109 Base-Backbone interact. energy: 0.635 local terms energy: -618.569725 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -113.227 flat angles C4'-P-C4' energy: -134.701 flat angles P-C4'-P energy: -94.303 tors. eta vs tors. theta energy: -160.037 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1641.254503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.254503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.609834 (E_RNA) where: Base-Base interactions energy: -1074.460 where: short stacking energy: -461.172 Base-Backbone interact. energy: -4.642 local terms energy: -568.507080 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -120.926 flat angles P-C4'-P energy: -81.448 tors. eta vs tors. theta energy: -128.268 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1513.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.630201 (E_RNA) where: Base-Base interactions energy: -979.430 where: short stacking energy: -425.251 Base-Backbone interact. energy: -4.250 local terms energy: -532.950962 where: bonds (distance) C4'-P energy: -85.163 bonds (distance) P-C4' energy: -133.661 flat angles C4'-P-C4' energy: -124.622 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -115.959 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1414.336821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.336821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.033617 (E_RNA) where: Base-Base interactions energy: -940.409 where: short stacking energy: -388.197 Base-Backbone interact. energy: -0.410 local terms energy: -484.215261 where: bonds (distance) C4'-P energy: -118.743 bonds (distance) P-C4' energy: -126.511 flat angles C4'-P-C4' energy: -110.762 flat angles P-C4'-P energy: -58.836 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1342.173477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.173477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.473674 (E_RNA) where: Base-Base interactions energy: -850.847 where: short stacking energy: -352.586 Base-Backbone interact. energy: -2.097 local terms energy: -492.530366 where: bonds (distance) C4'-P energy: -124.917 bonds (distance) P-C4' energy: -114.542 flat angles C4'-P-C4' energy: -101.075 flat angles P-C4'-P energy: -72.206 tors. eta vs tors. theta energy: -79.789 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2443.136406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.136406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.434601 (E_RNA) where: Base-Base interactions energy: -1675.958 where: short stacking energy: -684.527 Base-Backbone interact. energy: -4.217 local terms energy: -765.259768 where: bonds (distance) C4'-P energy: -155.468 bonds (distance) P-C4' energy: -133.722 flat angles C4'-P-C4' energy: -158.858 flat angles P-C4'-P energy: -110.189 tors. eta vs tors. theta energy: -207.023 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2315.246531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.246531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.550945 (E_RNA) where: Base-Base interactions energy: -1608.412 where: short stacking energy: -654.822 Base-Backbone interact. energy: -5.332 local terms energy: -704.806828 where: bonds (distance) C4'-P energy: -123.569 bonds (distance) P-C4' energy: -129.354 flat angles C4'-P-C4' energy: -142.329 flat angles P-C4'-P energy: -106.862 tors. eta vs tors. theta energy: -202.692 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2172.028309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.028309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.401911 (E_RNA) where: Base-Base interactions energy: -1493.565 where: short stacking energy: -629.104 Base-Backbone interact. energy: -4.574 local terms energy: -676.262812 where: bonds (distance) C4'-P energy: -122.954 bonds (distance) P-C4' energy: -131.022 flat angles C4'-P-C4' energy: -150.674 flat angles P-C4'-P energy: -89.626 tors. eta vs tors. theta energy: -181.987 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2144.113018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.498134 (E_RNA) where: Base-Base interactions energy: -1465.764 where: short stacking energy: -613.569 Base-Backbone interact. energy: -3.560 local terms energy: -683.174099 where: bonds (distance) C4'-P energy: -115.580 bonds (distance) P-C4' energy: -134.559 flat angles C4'-P-C4' energy: -148.936 flat angles P-C4'-P energy: -101.949 tors. eta vs tors. theta energy: -182.150 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1964.908680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.908680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.201416 (E_RNA) where: Base-Base interactions energy: -1332.792 where: short stacking energy: -578.765 Base-Backbone interact. energy: 2.872 local terms energy: -638.281181 where: bonds (distance) C4'-P energy: -114.296 bonds (distance) P-C4' energy: -133.606 flat angles C4'-P-C4' energy: -134.395 flat angles P-C4'-P energy: -90.445 tors. eta vs tors. theta energy: -165.540 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1829.600577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.600577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.544607 (E_RNA) where: Base-Base interactions energy: -1209.485 where: short stacking energy: -517.595 Base-Backbone interact. energy: 0.604 local terms energy: -622.663877 where: bonds (distance) C4'-P energy: -127.319 bonds (distance) P-C4' energy: -141.898 flat angles C4'-P-C4' energy: -133.384 flat angles P-C4'-P energy: -73.829 tors. eta vs tors. theta energy: -146.234 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1548.813454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.813454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.466258 (E_RNA) where: Base-Base interactions energy: -1041.452 where: short stacking energy: -416.644 Base-Backbone interact. energy: -0.139 local terms energy: -514.875006 where: bonds (distance) C4'-P energy: -109.367 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -135.474 flat angles P-C4'-P energy: -78.988 tors. eta vs tors. theta energy: -109.848 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1454.647167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.647167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.587318 (E_RNA) where: Base-Base interactions energy: -933.004 where: short stacking energy: -389.600 Base-Backbone interact. energy: -2.315 local terms energy: -524.267836 where: bonds (distance) C4'-P energy: -106.470 bonds (distance) P-C4' energy: -126.460 flat angles C4'-P-C4' energy: -131.896 flat angles P-C4'-P energy: -67.586 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1402.852503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.852503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.936188 (E_RNA) where: Base-Base interactions energy: -937.196 where: short stacking energy: -383.535 Base-Backbone interact. energy: 0.219 local terms energy: -472.958676 where: bonds (distance) C4'-P energy: -122.767 bonds (distance) P-C4' energy: -100.744 flat angles C4'-P-C4' energy: -96.618 flat angles P-C4'-P energy: -65.221 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1299.135743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.135743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.554232 (E_RNA) where: Base-Base interactions energy: -848.208 where: short stacking energy: -389.422 Base-Backbone interact. energy: -1.533 local terms energy: -454.812706 where: bonds (distance) C4'-P energy: -92.336 bonds (distance) P-C4' energy: -117.376 flat angles C4'-P-C4' energy: -108.414 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2425.476173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.476173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.500421 (E_RNA) where: Base-Base interactions energy: -1681.334 where: short stacking energy: -684.452 Base-Backbone interact. energy: -3.278 local terms energy: -742.888845 where: bonds (distance) C4'-P energy: -147.200 bonds (distance) P-C4' energy: -139.401 flat angles C4'-P-C4' energy: -159.119 flat angles P-C4'-P energy: -79.824 tors. eta vs tors. theta energy: -217.345 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2315.808319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.808319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.650832 (E_RNA) where: Base-Base interactions energy: -1585.920 where: short stacking energy: -663.747 Base-Backbone interact. energy: 0.122 local terms energy: -733.852789 where: bonds (distance) C4'-P energy: -124.492 bonds (distance) P-C4' energy: -143.004 flat angles C4'-P-C4' energy: -162.021 flat angles P-C4'-P energy: -101.932 tors. eta vs tors. theta energy: -202.404 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2177.813937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.813937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.458941 (E_RNA) where: Base-Base interactions energy: -1481.729 where: short stacking energy: -630.419 Base-Backbone interact. energy: -4.237 local terms energy: -693.492711 where: bonds (distance) C4'-P energy: -127.973 bonds (distance) P-C4' energy: -127.438 flat angles C4'-P-C4' energy: -159.792 flat angles P-C4'-P energy: -95.462 tors. eta vs tors. theta energy: -182.828 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2137.934230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.934230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.929144 (E_RNA) where: Base-Base interactions energy: -1457.204 where: short stacking energy: -595.092 Base-Backbone interact. energy: -4.890 local terms energy: -680.835710 where: bonds (distance) C4'-P energy: -128.492 bonds (distance) P-C4' energy: -126.495 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -98.624 tors. eta vs tors. theta energy: -186.164 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1910.192250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.192250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.237490 (E_RNA) where: Base-Base interactions energy: -1282.122 where: short stacking energy: -561.070 Base-Backbone interact. energy: 2.424 local terms energy: -635.539461 where: bonds (distance) C4'-P energy: -119.126 bonds (distance) P-C4' energy: -122.418 flat angles C4'-P-C4' energy: -142.991 flat angles P-C4'-P energy: -86.788 tors. eta vs tors. theta energy: -164.217 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1824.337249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.337249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.488664 (E_RNA) where: Base-Base interactions energy: -1199.824 where: short stacking energy: -535.943 Base-Backbone interact. energy: 3.213 local terms energy: -630.877008 where: bonds (distance) C4'-P energy: -133.598 bonds (distance) P-C4' energy: -112.329 flat angles C4'-P-C4' energy: -133.582 flat angles P-C4'-P energy: -98.889 tors. eta vs tors. theta energy: -152.480 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1606.917584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.917584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.441834 (E_RNA) where: Base-Base interactions energy: -1086.184 where: short stacking energy: -475.962 Base-Backbone interact. energy: 1.483 local terms energy: -527.740917 where: bonds (distance) C4'-P energy: -103.871 bonds (distance) P-C4' energy: -124.358 flat angles C4'-P-C4' energy: -121.814 flat angles P-C4'-P energy: -65.208 tors. eta vs tors. theta energy: -112.490 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1469.745353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.745353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.359871 (E_RNA) where: Base-Base interactions energy: -939.463 where: short stacking energy: -416.682 Base-Backbone interact. energy: -0.141 local terms energy: -534.755934 where: bonds (distance) C4'-P energy: -101.682 bonds (distance) P-C4' energy: -117.527 flat angles C4'-P-C4' energy: -127.874 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -103.440 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1402.316486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.316486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.606778 (E_RNA) where: Base-Base interactions energy: -890.389 where: short stacking energy: -366.736 Base-Backbone interact. energy: 1.913 local terms energy: -520.131086 where: bonds (distance) C4'-P energy: -121.125 bonds (distance) P-C4' energy: -116.419 flat angles C4'-P-C4' energy: -117.127 flat angles P-C4'-P energy: -77.203 tors. eta vs tors. theta energy: -88.258 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1352.586028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.586028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.319928 (E_RNA) where: Base-Base interactions energy: -914.553 where: short stacking energy: -394.724 Base-Backbone interact. energy: 7.202 local terms energy: -447.969034 where: bonds (distance) C4'-P energy: -96.504 bonds (distance) P-C4' energy: -110.357 flat angles C4'-P-C4' energy: -114.803 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2419.987822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.987822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.917191 (E_RNA) where: Base-Base interactions energy: -1670.710 where: short stacking energy: -672.599 Base-Backbone interact. energy: -2.672 local terms energy: -748.535028 where: bonds (distance) C4'-P energy: -132.161 bonds (distance) P-C4' energy: -141.104 flat angles C4'-P-C4' energy: -166.610 flat angles P-C4'-P energy: -98.014 tors. eta vs tors. theta energy: -210.645 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2291.876348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.670165 (E_RNA) where: Base-Base interactions energy: -1566.917 where: short stacking energy: -659.719 Base-Backbone interact. energy: -1.485 local terms energy: -727.267652 where: bonds (distance) C4'-P energy: -138.031 bonds (distance) P-C4' energy: -128.481 flat angles C4'-P-C4' energy: -151.097 flat angles P-C4'-P energy: -104.506 tors. eta vs tors. theta energy: -205.153 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2174.981680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.981680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.386558 (E_RNA) where: Base-Base interactions energy: -1473.563 where: short stacking energy: -642.748 Base-Backbone interact. energy: -1.522 local terms energy: -701.301671 where: bonds (distance) C4'-P energy: -118.239 bonds (distance) P-C4' energy: -143.072 flat angles C4'-P-C4' energy: -155.557 flat angles P-C4'-P energy: -98.796 tors. eta vs tors. theta energy: -185.638 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2176.393664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.393664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.639621 (E_RNA) where: Base-Base interactions energy: -1483.871 where: short stacking energy: -591.381 Base-Backbone interact. energy: -4.983 local terms energy: -696.785894 where: bonds (distance) C4'-P energy: -128.182 bonds (distance) P-C4' energy: -131.329 flat angles C4'-P-C4' energy: -159.274 flat angles P-C4'-P energy: -100.710 tors. eta vs tors. theta energy: -177.291 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1961.141935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.141935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.776140 (E_RNA) where: Base-Base interactions energy: -1322.010 where: short stacking energy: -581.778 Base-Backbone interact. energy: -1.633 local terms energy: -642.132922 where: bonds (distance) C4'-P energy: -110.148 bonds (distance) P-C4' energy: -129.659 flat angles C4'-P-C4' energy: -139.397 flat angles P-C4'-P energy: -90.412 tors. eta vs tors. theta energy: -172.518 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1770.528791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.528791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.089866 (E_RNA) where: Base-Base interactions energy: -1153.117 where: short stacking energy: -524.805 Base-Backbone interact. energy: -2.533 local terms energy: -617.439725 where: bonds (distance) C4'-P energy: -128.626 bonds (distance) P-C4' energy: -134.725 flat angles C4'-P-C4' energy: -134.338 flat angles P-C4'-P energy: -78.326 tors. eta vs tors. theta energy: -141.426 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1645.467832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.467832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.036021 (E_RNA) where: Base-Base interactions energy: -1074.784 where: short stacking energy: -456.720 Base-Backbone interact. energy: 1.900 local terms energy: -578.152589 where: bonds (distance) C4'-P energy: -124.669 bonds (distance) P-C4' energy: -112.878 flat angles C4'-P-C4' energy: -122.837 flat angles P-C4'-P energy: -86.251 tors. eta vs tors. theta energy: -131.517 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1513.796014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.796014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.591168 (E_RNA) where: Base-Base interactions energy: -1012.438 where: short stacking energy: -452.108 Base-Backbone interact. energy: 1.302 local terms energy: -508.455324 where: bonds (distance) C4'-P energy: -118.677 bonds (distance) P-C4' energy: -97.127 flat angles C4'-P-C4' energy: -122.707 flat angles P-C4'-P energy: -72.171 tors. eta vs tors. theta energy: -97.773 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1378.318649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.318649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.837117 (E_RNA) where: Base-Base interactions energy: -893.609 where: short stacking energy: -372.228 Base-Backbone interact. energy: -1.594 local terms energy: -492.634225 where: bonds (distance) C4'-P energy: -104.889 bonds (distance) P-C4' energy: -114.076 flat angles C4'-P-C4' energy: -127.092 flat angles P-C4'-P energy: -62.654 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1247.624684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.624684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.766615 (E_RNA) where: Base-Base interactions energy: -820.500 where: short stacking energy: -358.125 Base-Backbone interact. energy: -3.553 local terms energy: -437.713813 where: bonds (distance) C4'-P energy: -99.856 bonds (distance) P-C4' energy: -113.170 flat angles C4'-P-C4' energy: -104.201 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2429.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.878023 (E_RNA) where: Base-Base interactions energy: -1687.204 where: short stacking energy: -707.361 Base-Backbone interact. energy: -2.488 local terms energy: -741.186051 where: bonds (distance) C4'-P energy: -136.528 bonds (distance) P-C4' energy: -138.094 flat angles C4'-P-C4' energy: -155.678 flat angles P-C4'-P energy: -100.008 tors. eta vs tors. theta energy: -210.877 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2302.269410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.269410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.327689 (E_RNA) where: Base-Base interactions energy: -1557.466 where: short stacking energy: -650.824 Base-Backbone interact. energy: -1.503 local terms energy: -749.358199 where: bonds (distance) C4'-P energy: -140.563 bonds (distance) P-C4' energy: -142.678 flat angles C4'-P-C4' energy: -163.267 flat angles P-C4'-P energy: -109.767 tors. eta vs tors. theta energy: -193.084 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2179.452648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.452648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.789932 (E_RNA) where: Base-Base interactions energy: -1469.818 where: short stacking energy: -630.353 Base-Backbone interact. energy: -2.468 local terms energy: -708.503665 where: bonds (distance) C4'-P energy: -121.439 bonds (distance) P-C4' energy: -141.106 flat angles C4'-P-C4' energy: -162.610 flat angles P-C4'-P energy: -94.735 tors. eta vs tors. theta energy: -188.613 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2223.983646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.983646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.021303 (E_RNA) where: Base-Base interactions energy: -1530.858 where: short stacking energy: -620.711 Base-Backbone interact. energy: -4.667 local terms energy: -694.497031 where: bonds (distance) C4'-P energy: -133.763 bonds (distance) P-C4' energy: -128.056 flat angles C4'-P-C4' energy: -144.650 flat angles P-C4'-P energy: -100.664 tors. eta vs tors. theta energy: -187.365 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1919.690437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.690437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.367053 (E_RNA) where: Base-Base interactions energy: -1285.683 where: short stacking energy: -562.588 Base-Backbone interact. energy: 1.897 local terms energy: -641.580387 where: bonds (distance) C4'-P energy: -131.775 bonds (distance) P-C4' energy: -124.374 flat angles C4'-P-C4' energy: -134.533 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -166.656 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1727.060964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.060964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.524063 (E_RNA) where: Base-Base interactions energy: -1140.260 where: short stacking energy: -511.931 Base-Backbone interact. energy: -1.950 local terms energy: -589.313852 where: bonds (distance) C4'-P energy: -116.491 bonds (distance) P-C4' energy: -133.359 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -73.651 tors. eta vs tors. theta energy: -133.106 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1766.723123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.723123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.994608 (E_RNA) where: Base-Base interactions energy: -1171.053 where: short stacking energy: -493.981 Base-Backbone interact. energy: -3.038 local terms energy: -597.903677 where: bonds (distance) C4'-P energy: -123.553 bonds (distance) P-C4' energy: -108.279 flat angles C4'-P-C4' energy: -129.614 flat angles P-C4'-P energy: -82.472 tors. eta vs tors. theta energy: -153.985 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1451.253008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.253008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.608084 (E_RNA) where: Base-Base interactions energy: -929.857 where: short stacking energy: -412.054 Base-Backbone interact. energy: -0.582 local terms energy: -522.169397 where: bonds (distance) C4'-P energy: -110.751 bonds (distance) P-C4' energy: -116.669 flat angles C4'-P-C4' energy: -114.306 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -102.136 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1333.357890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.357890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.470287 (E_RNA) where: Base-Base interactions energy: -873.473 where: short stacking energy: -366.045 Base-Backbone interact. energy: -0.487 local terms energy: -473.510490 where: bonds (distance) C4'-P energy: -118.632 bonds (distance) P-C4' energy: -123.662 flat angles C4'-P-C4' energy: -120.571 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 14.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1224.848665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.848665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.023318 (E_RNA) where: Base-Base interactions energy: -808.998 where: short stacking energy: -324.311 Base-Backbone interact. energy: -1.363 local terms energy: -417.662559 where: bonds (distance) C4'-P energy: -100.084 bonds (distance) P-C4' energy: -99.227 flat angles C4'-P-C4' energy: -96.697 flat angles P-C4'-P energy: -75.687 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2460.316546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.316546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.576451 (E_RNA) where: Base-Base interactions energy: -1712.601 where: short stacking energy: -711.143 Base-Backbone interact. energy: -4.695 local terms energy: -744.280533 where: bonds (distance) C4'-P energy: -128.602 bonds (distance) P-C4' energy: -153.270 flat angles C4'-P-C4' energy: -142.685 flat angles P-C4'-P energy: -109.525 tors. eta vs tors. theta energy: -210.199 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2322.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.525321 (E_RNA) where: Base-Base interactions energy: -1564.794 where: short stacking energy: -639.173 Base-Backbone interact. energy: -1.374 local terms energy: -759.356924 where: bonds (distance) C4'-P energy: -147.551 bonds (distance) P-C4' energy: -144.164 flat angles C4'-P-C4' energy: -153.133 flat angles P-C4'-P energy: -102.427 tors. eta vs tors. theta energy: -212.083 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2199.579920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.579920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.316099 (E_RNA) where: Base-Base interactions energy: -1491.999 where: short stacking energy: -634.706 Base-Backbone interact. energy: -4.234 local terms energy: -705.083406 where: bonds (distance) C4'-P energy: -114.624 bonds (distance) P-C4' energy: -147.226 flat angles C4'-P-C4' energy: -140.842 flat angles P-C4'-P energy: -102.968 tors. eta vs tors. theta energy: -199.423 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2130.780612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.780612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.965588 (E_RNA) where: Base-Base interactions energy: -1493.850 where: short stacking energy: -630.528 Base-Backbone interact. energy: -6.097 local terms energy: -642.018910 where: bonds (distance) C4'-P energy: -115.986 bonds (distance) P-C4' energy: -119.651 flat angles C4'-P-C4' energy: -127.211 flat angles P-C4'-P energy: -96.246 tors. eta vs tors. theta energy: -182.925 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1958.867524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.867524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.654850 (E_RNA) where: Base-Base interactions energy: -1312.428 where: short stacking energy: -557.218 Base-Backbone interact. energy: -3.744 local terms energy: -648.483459 where: bonds (distance) C4'-P energy: -115.688 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -135.749 flat angles P-C4'-P energy: -94.108 tors. eta vs tors. theta energy: -162.354 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1723.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.633469 (E_RNA) where: Base-Base interactions energy: -1128.327 where: short stacking energy: -520.292 Base-Backbone interact. energy: -0.791 local terms energy: -596.514884 where: bonds (distance) C4'-P energy: -108.888 bonds (distance) P-C4' energy: -129.820 flat angles C4'-P-C4' energy: -135.351 flat angles P-C4'-P energy: -86.973 tors. eta vs tors. theta energy: -135.483 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1693.489349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.489349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.524022 (E_RNA) where: Base-Base interactions energy: -1134.495 where: short stacking energy: -468.508 Base-Backbone interact. energy: 3.661 local terms energy: -564.689946 where: bonds (distance) C4'-P energy: -112.825 bonds (distance) P-C4' energy: -130.711 flat angles C4'-P-C4' energy: -112.894 flat angles P-C4'-P energy: -77.427 tors. eta vs tors. theta energy: -130.832 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1477.092769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.092769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.027349 (E_RNA) where: Base-Base interactions energy: -988.344 where: short stacking energy: -412.972 Base-Backbone interact. energy: -3.046 local terms energy: -489.638230 where: bonds (distance) C4'-P energy: -106.150 bonds (distance) P-C4' energy: -119.988 flat angles C4'-P-C4' energy: -116.595 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -104.835 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1313.133066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.133066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.229331 (E_RNA) where: Base-Base interactions energy: -847.556 where: short stacking energy: -347.510 Base-Backbone interact. energy: 3.971 local terms energy: -479.643852 where: bonds (distance) C4'-P energy: -125.399 bonds (distance) P-C4' energy: -106.759 flat angles C4'-P-C4' energy: -120.331 flat angles P-C4'-P energy: -61.226 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1274.090170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.090170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.887953 (E_RNA) where: Base-Base interactions energy: -819.307 where: short stacking energy: -342.985 Base-Backbone interact. energy: 1.758 local terms energy: -476.339092 where: bonds (distance) C4'-P energy: -96.896 bonds (distance) P-C4' energy: -114.443 flat angles C4'-P-C4' energy: -104.796 flat angles P-C4'-P energy: -81.631 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: 19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2423.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.717762 (E_RNA) where: Base-Base interactions energy: -1677.615 where: short stacking energy: -699.007 Base-Backbone interact. energy: -3.501 local terms energy: -744.601883 where: bonds (distance) C4'-P energy: -138.209 bonds (distance) P-C4' energy: -140.211 flat angles C4'-P-C4' energy: -151.553 flat angles P-C4'-P energy: -106.532 tors. eta vs tors. theta energy: -208.096 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2310.776334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.776334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.356851 (E_RNA) where: Base-Base interactions energy: -1595.235 where: short stacking energy: -636.821 Base-Backbone interact. energy: 0.613 local terms energy: -718.734513 where: bonds (distance) C4'-P energy: -149.254 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -145.795 flat angles P-C4'-P energy: -103.466 tors. eta vs tors. theta energy: -188.213 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2212.838152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.838152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.628830 (E_RNA) where: Base-Base interactions energy: -1489.275 where: short stacking energy: -621.217 Base-Backbone interact. energy: -2.000 local terms energy: -723.353881 where: bonds (distance) C4'-P energy: -140.845 bonds (distance) P-C4' energy: -126.322 flat angles C4'-P-C4' energy: -157.656 flat angles P-C4'-P energy: -110.454 tors. eta vs tors. theta energy: -188.076 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2123.851141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.016642 (E_RNA) where: Base-Base interactions energy: -1451.354 where: short stacking energy: -631.007 Base-Backbone interact. energy: -5.033 local terms energy: -674.629595 where: bonds (distance) C4'-P energy: -118.606 bonds (distance) P-C4' energy: -119.370 flat angles C4'-P-C4' energy: -146.542 flat angles P-C4'-P energy: -92.845 tors. eta vs tors. theta energy: -197.267 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1974.230291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.230291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.083556 (E_RNA) where: Base-Base interactions energy: -1323.084 where: short stacking energy: -574.189 Base-Backbone interact. energy: -3.254 local terms energy: -653.745362 where: bonds (distance) C4'-P energy: -116.761 bonds (distance) P-C4' energy: -135.865 flat angles C4'-P-C4' energy: -142.298 flat angles P-C4'-P energy: -84.736 tors. eta vs tors. theta energy: -174.084 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1807.967289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.967289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.116933 (E_RNA) where: Base-Base interactions energy: -1176.329 where: short stacking energy: -514.343 Base-Backbone interact. energy: -4.402 local terms energy: -630.385829 where: bonds (distance) C4'-P energy: -120.062 bonds (distance) P-C4' energy: -125.650 flat angles C4'-P-C4' energy: -138.933 flat angles P-C4'-P energy: -91.344 tors. eta vs tors. theta energy: -154.397 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1667.122152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.122152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.427460 (E_RNA) where: Base-Base interactions energy: -1123.187 where: short stacking energy: -484.423 Base-Backbone interact. energy: 1.174 local terms energy: -549.414300 where: bonds (distance) C4'-P energy: -104.660 bonds (distance) P-C4' energy: -117.197 flat angles C4'-P-C4' energy: -141.205 flat angles P-C4'-P energy: -59.378 tors. eta vs tors. theta energy: -126.974 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1509.570384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.570384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.495755 (E_RNA) where: Base-Base interactions energy: -975.544 where: short stacking energy: -427.218 Base-Backbone interact. energy: -1.822 local terms energy: -534.129104 where: bonds (distance) C4'-P energy: -95.865 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -132.508 flat angles P-C4'-P energy: -72.025 tors. eta vs tors. theta energy: -114.748 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1395.161476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.161476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.829985 (E_RNA) where: Base-Base interactions energy: -867.569 where: short stacking energy: -371.269 Base-Backbone interact. energy: -1.530 local terms energy: -531.730983 where: bonds (distance) C4'-P energy: -112.838 bonds (distance) P-C4' energy: -99.446 flat angles C4'-P-C4' energy: -142.951 flat angles P-C4'-P energy: -77.284 tors. eta vs tors. theta energy: -99.213 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1322.743801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.743801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.111114 (E_RNA) where: Base-Base interactions energy: -864.123 where: short stacking energy: -390.713 Base-Backbone interact. energy: 2.269 local terms energy: -478.256863 where: bonds (distance) C4'-P energy: -107.852 bonds (distance) P-C4' energy: -103.728 flat angles C4'-P-C4' energy: -116.198 flat angles P-C4'-P energy: -66.552 tors. eta vs tors. theta energy: -83.927 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2430.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.164686 (E_RNA) where: Base-Base interactions energy: -1679.339 where: short stacking energy: -681.658 Base-Backbone interact. energy: -4.630 local terms energy: -748.195748 where: bonds (distance) C4'-P energy: -135.049 bonds (distance) P-C4' energy: -140.029 flat angles C4'-P-C4' energy: -160.664 flat angles P-C4'-P energy: -103.144 tors. eta vs tors. theta energy: -209.310 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2279.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.589782 (E_RNA) where: Base-Base interactions energy: -1568.547 where: short stacking energy: -625.535 Base-Backbone interact. energy: 1.149 local terms energy: -714.191808 where: bonds (distance) C4'-P energy: -132.359 bonds (distance) P-C4' energy: -124.514 flat angles C4'-P-C4' energy: -160.362 flat angles P-C4'-P energy: -101.507 tors. eta vs tors. theta energy: -195.450 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2241.605388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.605388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.878513 (E_RNA) where: Base-Base interactions energy: -1537.425 where: short stacking energy: -623.746 Base-Backbone interact. energy: 2.024 local terms energy: -707.477942 where: bonds (distance) C4'-P energy: -126.451 bonds (distance) P-C4' energy: -146.249 flat angles C4'-P-C4' energy: -141.704 flat angles P-C4'-P energy: -102.493 tors. eta vs tors. theta energy: -190.581 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2166.438310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.438310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.519706 (E_RNA) where: Base-Base interactions energy: -1469.213 where: short stacking energy: -616.741 Base-Backbone interact. energy: -4.643 local terms energy: -698.663630 where: bonds (distance) C4'-P energy: -130.399 bonds (distance) P-C4' energy: -142.592 flat angles C4'-P-C4' energy: -140.427 flat angles P-C4'-P energy: -92.710 tors. eta vs tors. theta energy: -192.535 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1984.782591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.782591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.539916 (E_RNA) where: Base-Base interactions energy: -1340.007 where: short stacking energy: -551.723 Base-Backbone interact. energy: -1.804 local terms energy: -647.728661 where: bonds (distance) C4'-P energy: -128.040 bonds (distance) P-C4' energy: -124.240 flat angles C4'-P-C4' energy: -146.646 flat angles P-C4'-P energy: -76.768 tors. eta vs tors. theta energy: -172.034 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1775.526704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.526704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.466937 (E_RNA) where: Base-Base interactions energy: -1175.624 where: short stacking energy: -506.509 Base-Backbone interact. energy: 0.787 local terms energy: -605.629853 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -138.403 flat angles C4'-P-C4' energy: -146.585 flat angles P-C4'-P energy: -66.474 tors. eta vs tors. theta energy: -134.560 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1676.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.360026 (E_RNA) where: Base-Base interactions energy: -1111.485 where: short stacking energy: -477.618 Base-Backbone interact. energy: -1.610 local terms energy: -566.265904 where: bonds (distance) C4'-P energy: -105.971 bonds (distance) P-C4' energy: -129.461 flat angles C4'-P-C4' energy: -125.026 flat angles P-C4'-P energy: -75.225 tors. eta vs tors. theta energy: -130.582 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1483.408422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.408422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.726140 (E_RNA) where: Base-Base interactions energy: -963.762 where: short stacking energy: -423.081 Base-Backbone interact. energy: -1.305 local terms energy: -526.658545 where: bonds (distance) C4'-P energy: -127.314 bonds (distance) P-C4' energy: -104.331 flat angles C4'-P-C4' energy: -109.502 flat angles P-C4'-P energy: -70.616 tors. eta vs tors. theta energy: -114.896 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1331.093517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.093517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.820292 (E_RNA) where: Base-Base interactions energy: -869.483 where: short stacking energy: -383.093 Base-Backbone interact. energy: -0.206 local terms energy: -480.130572 where: bonds (distance) C4'-P energy: -104.936 bonds (distance) P-C4' energy: -125.393 flat angles C4'-P-C4' energy: -120.733 flat angles P-C4'-P energy: -59.125 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 18.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1290.753274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.753274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.149093 (E_RNA) where: Base-Base interactions energy: -831.490 where: short stacking energy: -346.081 Base-Backbone interact. energy: 0.049 local terms energy: -471.708224 where: bonds (distance) C4'-P energy: -97.231 bonds (distance) P-C4' energy: -117.442 flat angles C4'-P-C4' energy: -113.208 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2449.653794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.653794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.403306 (E_RNA) where: Base-Base interactions energy: -1698.435 where: short stacking energy: -689.499 Base-Backbone interact. energy: 0.009 local terms energy: -752.977464 where: bonds (distance) C4'-P energy: -126.049 bonds (distance) P-C4' energy: -145.533 flat angles C4'-P-C4' energy: -166.373 flat angles P-C4'-P energy: -110.336 tors. eta vs tors. theta energy: -204.686 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2323.174370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.174370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.914143 (E_RNA) where: Base-Base interactions energy: -1591.358 where: short stacking energy: -651.191 Base-Backbone interact. energy: 0.584 local terms energy: -733.140185 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -126.485 flat angles C4'-P-C4' energy: -156.464 flat angles P-C4'-P energy: -105.944 tors. eta vs tors. theta energy: -210.203 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2270.656888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.656888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.709795 (E_RNA) where: Base-Base interactions energy: -1572.787 where: short stacking energy: -626.799 Base-Backbone interact. energy: -3.413 local terms energy: -697.509294 where: bonds (distance) C4'-P energy: -115.382 bonds (distance) P-C4' energy: -143.718 flat angles C4'-P-C4' energy: -148.740 flat angles P-C4'-P energy: -91.172 tors. eta vs tors. theta energy: -198.497 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2181.761411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.761411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.953330 (E_RNA) where: Base-Base interactions energy: -1489.665 where: short stacking energy: -644.535 Base-Backbone interact. energy: -1.829 local terms energy: -695.459365 where: bonds (distance) C4'-P energy: -113.790 bonds (distance) P-C4' energy: -131.180 flat angles C4'-P-C4' energy: -145.928 flat angles P-C4'-P energy: -103.083 tors. eta vs tors. theta energy: -201.477 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1905.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.411478 (E_RNA) where: Base-Base interactions energy: -1291.426 where: short stacking energy: -540.790 Base-Backbone interact. energy: 3.841 local terms energy: -621.825717 where: bonds (distance) C4'-P energy: -127.629 bonds (distance) P-C4' energy: -122.940 flat angles C4'-P-C4' energy: -130.856 flat angles P-C4'-P energy: -88.167 tors. eta vs tors. theta energy: -152.234 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1739.580802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.580802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.864291 (E_RNA) where: Base-Base interactions energy: -1163.461 where: short stacking energy: -502.556 Base-Backbone interact. energy: -3.038 local terms energy: -578.365244 where: bonds (distance) C4'-P energy: -101.218 bonds (distance) P-C4' energy: -131.020 flat angles C4'-P-C4' energy: -112.237 flat angles P-C4'-P energy: -90.175 tors. eta vs tors. theta energy: -143.716 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1680.062887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.062887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.518961 (E_RNA) where: Base-Base interactions energy: -1115.228 where: short stacking energy: -475.829 Base-Backbone interact. energy: -2.427 local terms energy: -567.864531 where: bonds (distance) C4'-P energy: -95.638 bonds (distance) P-C4' energy: -116.614 flat angles C4'-P-C4' energy: -138.451 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -144.366 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1467.879854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.879854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.722007 (E_RNA) where: Base-Base interactions energy: -948.688 where: short stacking energy: -417.465 Base-Backbone interact. energy: -0.923 local terms energy: -530.110908 where: bonds (distance) C4'-P energy: -102.935 bonds (distance) P-C4' energy: -135.999 flat angles C4'-P-C4' energy: -110.017 flat angles P-C4'-P energy: -77.666 tors. eta vs tors. theta energy: -103.493 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1380.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.728567 (E_RNA) where: Base-Base interactions energy: -901.427 where: short stacking energy: -376.179 Base-Backbone interact. energy: 0.190 local terms energy: -485.492120 where: bonds (distance) C4'-P energy: -84.249 bonds (distance) P-C4' energy: -124.504 flat angles C4'-P-C4' energy: -127.216 flat angles P-C4'-P energy: -83.010 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1319.090299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.031187 (E_RNA) where: Base-Base interactions energy: -854.648 where: short stacking energy: -359.719 Base-Backbone interact. energy: 2.079 local terms energy: -479.461910 where: bonds (distance) C4'-P energy: -101.231 bonds (distance) P-C4' energy: -133.980 flat angles C4'-P-C4' energy: -105.702 flat angles P-C4'-P energy: -60.404 tors. eta vs tors. theta energy: -78.146 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2422.778106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.778106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.527563 (E_RNA) where: Base-Base interactions energy: -1666.283 where: short stacking energy: -671.000 Base-Backbone interact. energy: -6.517 local terms energy: -751.727558 where: bonds (distance) C4'-P energy: -140.297 bonds (distance) P-C4' energy: -138.394 flat angles C4'-P-C4' energy: -166.844 flat angles P-C4'-P energy: -102.838 tors. eta vs tors. theta energy: -203.354 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2270.237341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.237341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.630087 (E_RNA) where: Base-Base interactions energy: -1550.443 where: short stacking energy: -662.350 Base-Backbone interact. energy: 0.461 local terms energy: -721.648304 where: bonds (distance) C4'-P energy: -140.818 bonds (distance) P-C4' energy: -125.083 flat angles C4'-P-C4' energy: -158.023 flat angles P-C4'-P energy: -94.807 tors. eta vs tors. theta energy: -202.917 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2273.918694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.918694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.302550 (E_RNA) where: Base-Base interactions energy: -1534.643 where: short stacking energy: -630.500 Base-Backbone interact. energy: 0.262 local terms energy: -742.921924 where: bonds (distance) C4'-P energy: -145.430 bonds (distance) P-C4' energy: -142.014 flat angles C4'-P-C4' energy: -152.769 flat angles P-C4'-P energy: -98.334 tors. eta vs tors. theta energy: -204.376 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2049.715520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.715520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.894778 (E_RNA) where: Base-Base interactions energy: -1385.552 where: short stacking energy: -585.775 Base-Backbone interact. energy: -2.905 local terms energy: -666.438043 where: bonds (distance) C4'-P energy: -114.573 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -141.489 flat angles P-C4'-P energy: -109.805 tors. eta vs tors. theta energy: -176.797 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1960.443158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.443158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.118822 (E_RNA) where: Base-Base interactions energy: -1309.604 where: short stacking energy: -546.657 Base-Backbone interact. energy: -1.020 local terms energy: -653.495222 where: bonds (distance) C4'-P energy: -136.309 bonds (distance) P-C4' energy: -107.105 flat angles C4'-P-C4' energy: -152.134 flat angles P-C4'-P energy: -98.984 tors. eta vs tors. theta energy: -158.963 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1777.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.570146 (E_RNA) where: Base-Base interactions energy: -1188.001 where: short stacking energy: -524.129 Base-Backbone interact. energy: -1.656 local terms energy: -594.913181 where: bonds (distance) C4'-P energy: -117.992 bonds (distance) P-C4' energy: -128.475 flat angles C4'-P-C4' energy: -129.957 flat angles P-C4'-P energy: -79.285 tors. eta vs tors. theta energy: -139.204 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1687.317153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.361778 (E_RNA) where: Base-Base interactions energy: -1130.108 where: short stacking energy: -476.499 Base-Backbone interact. energy: 4.603 local terms energy: -563.856734 where: bonds (distance) C4'-P energy: -116.494 bonds (distance) P-C4' energy: -123.743 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -82.251 tors. eta vs tors. theta energy: -123.193 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1567.342640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.342640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.002512 (E_RNA) where: Base-Base interactions energy: -1024.141 where: short stacking energy: -440.861 Base-Backbone interact. energy: -3.336 local terms energy: -548.525402 where: bonds (distance) C4'-P energy: -112.009 bonds (distance) P-C4' energy: -112.673 flat angles C4'-P-C4' energy: -132.422 flat angles P-C4'-P energy: -75.474 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1363.389473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.389473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.721210 (E_RNA) where: Base-Base interactions energy: -855.895 where: short stacking energy: -382.648 Base-Backbone interact. energy: -0.229 local terms energy: -511.597205 where: bonds (distance) C4'-P energy: -119.840 bonds (distance) P-C4' energy: -103.968 flat angles C4'-P-C4' energy: -113.748 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -90.850 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1286.120447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.120447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.477846 (E_RNA) where: Base-Base interactions energy: -864.635 where: short stacking energy: -361.011 Base-Backbone interact. energy: -2.147 local terms energy: -422.695400 where: bonds (distance) C4'-P energy: -73.088 bonds (distance) P-C4' energy: -101.104 flat angles C4'-P-C4' energy: -109.269 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2445.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.487033 (E_RNA) where: Base-Base interactions energy: -1676.667 where: short stacking energy: -687.859 Base-Backbone interact. energy: -3.077 local terms energy: -768.742385 where: bonds (distance) C4'-P energy: -139.070 bonds (distance) P-C4' energy: -140.337 flat angles C4'-P-C4' energy: -164.518 flat angles P-C4'-P energy: -107.263 tors. eta vs tors. theta energy: -217.553 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2305.200633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.200633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.484064 (E_RNA) where: Base-Base interactions energy: -1568.392 where: short stacking energy: -644.673 Base-Backbone interact. energy: -0.234 local terms energy: -740.858228 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -145.638 flat angles C4'-P-C4' energy: -142.952 flat angles P-C4'-P energy: -103.186 tors. eta vs tors. theta energy: -215.027 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2212.490448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.490448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.513326 (E_RNA) where: Base-Base interactions energy: -1523.369 where: short stacking energy: -652.880 Base-Backbone interact. energy: -4.923 local terms energy: -686.220788 where: bonds (distance) C4'-P energy: -113.768 bonds (distance) P-C4' energy: -132.929 flat angles C4'-P-C4' energy: -147.623 flat angles P-C4'-P energy: -97.931 tors. eta vs tors. theta energy: -193.970 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2101.034089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.034089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.371874 (E_RNA) where: Base-Base interactions energy: -1413.123 where: short stacking energy: -617.441 Base-Backbone interact. energy: -4.263 local terms energy: -687.986117 where: bonds (distance) C4'-P energy: -138.473 bonds (distance) P-C4' energy: -136.538 flat angles C4'-P-C4' energy: -133.366 flat angles P-C4'-P energy: -91.236 tors. eta vs tors. theta energy: -188.373 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1974.855082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.855082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.486363 (E_RNA) where: Base-Base interactions energy: -1353.529 where: short stacking energy: -556.654 Base-Backbone interact. energy: -4.241 local terms energy: -620.716412 where: bonds (distance) C4'-P energy: -117.935 bonds (distance) P-C4' energy: -108.923 flat angles C4'-P-C4' energy: -130.839 flat angles P-C4'-P energy: -93.950 tors. eta vs tors. theta energy: -169.070 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1704.616426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.616426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.597358 (E_RNA) where: Base-Base interactions energy: -1125.948 where: short stacking energy: -516.282 Base-Backbone interact. energy: -2.041 local terms energy: -583.607936 where: bonds (distance) C4'-P energy: -112.092 bonds (distance) P-C4' energy: -126.199 flat angles C4'-P-C4' energy: -128.448 flat angles P-C4'-P energy: -75.331 tors. eta vs tors. theta energy: -141.539 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1648.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.009662 (E_RNA) where: Base-Base interactions energy: -1069.341 where: short stacking energy: -441.718 Base-Backbone interact. energy: -2.504 local terms energy: -582.164479 where: bonds (distance) C4'-P energy: -130.528 bonds (distance) P-C4' energy: -116.198 flat angles C4'-P-C4' energy: -132.383 flat angles P-C4'-P energy: -87.253 tors. eta vs tors. theta energy: -115.802 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1536.602147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.602147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.650509 (E_RNA) where: Base-Base interactions energy: -1016.085 where: short stacking energy: -430.691 Base-Backbone interact. energy: 3.332 local terms energy: -529.898125 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -108.371 flat angles C4'-P-C4' energy: -112.467 flat angles P-C4'-P energy: -79.301 tors. eta vs tors. theta energy: -112.903 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1515.345537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.345537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.278790 (E_RNA) where: Base-Base interactions energy: -971.775 where: short stacking energy: -429.456 Base-Backbone interact. energy: -2.413 local terms energy: -548.090170 where: bonds (distance) C4'-P energy: -113.016 bonds (distance) P-C4' energy: -124.767 flat angles C4'-P-C4' energy: -132.207 flat angles P-C4'-P energy: -66.489 tors. eta vs tors. theta energy: -111.611 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1312.592147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.592147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.166660 (E_RNA) where: Base-Base interactions energy: -835.825 where: short stacking energy: -348.589 Base-Backbone interact. energy: -3.627 local terms energy: -481.714424 where: bonds (distance) C4'-P energy: -97.984 bonds (distance) P-C4' energy: -103.199 flat angles C4'-P-C4' energy: -123.301 flat angles P-C4'-P energy: -68.415 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2452.101954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.101954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.192353 (E_RNA) where: Base-Base interactions energy: -1696.311 where: short stacking energy: -692.351 Base-Backbone interact. energy: 1.954 local terms energy: -758.835273 where: bonds (distance) C4'-P energy: -129.040 bonds (distance) P-C4' energy: -148.497 flat angles C4'-P-C4' energy: -163.213 flat angles P-C4'-P energy: -98.209 tors. eta vs tors. theta energy: -219.877 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2320.248164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.248164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.510670 (E_RNA) where: Base-Base interactions energy: -1597.332 where: short stacking energy: -650.107 Base-Backbone interact. energy: -5.688 local terms energy: -719.490842 where: bonds (distance) C4'-P energy: -129.766 bonds (distance) P-C4' energy: -150.632 flat angles C4'-P-C4' energy: -135.819 flat angles P-C4'-P energy: -102.217 tors. eta vs tors. theta energy: -201.058 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2207.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.881869 (E_RNA) where: Base-Base interactions energy: -1521.850 where: short stacking energy: -634.327 Base-Backbone interact. energy: -3.763 local terms energy: -683.269567 where: bonds (distance) C4'-P energy: -116.321 bonds (distance) P-C4' energy: -117.729 flat angles C4'-P-C4' energy: -162.339 flat angles P-C4'-P energy: -96.022 tors. eta vs tors. theta energy: -190.858 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2103.567412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.567412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.064058 (E_RNA) where: Base-Base interactions energy: -1433.379 where: short stacking energy: -610.028 Base-Backbone interact. energy: -4.593 local terms energy: -670.092389 where: bonds (distance) C4'-P energy: -129.261 bonds (distance) P-C4' energy: -116.451 flat angles C4'-P-C4' energy: -141.767 flat angles P-C4'-P energy: -90.835 tors. eta vs tors. theta energy: -191.779 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1986.563070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.563070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.529927 (E_RNA) where: Base-Base interactions energy: -1326.768 where: short stacking energy: -570.935 Base-Backbone interact. energy: -4.680 local terms energy: -664.081883 where: bonds (distance) C4'-P energy: -119.522 bonds (distance) P-C4' energy: -138.974 flat angles C4'-P-C4' energy: -141.032 flat angles P-C4'-P energy: -88.957 tors. eta vs tors. theta energy: -175.596 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1676.530189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.530189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.698613 (E_RNA) where: Base-Base interactions energy: -1090.911 where: short stacking energy: -475.707 Base-Backbone interact. energy: -0.337 local terms energy: -592.450965 where: bonds (distance) C4'-P energy: -135.470 bonds (distance) P-C4' energy: -108.892 flat angles C4'-P-C4' energy: -127.346 flat angles P-C4'-P energy: -100.549 tors. eta vs tors. theta energy: -120.194 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1625.230776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.230776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.039066 (E_RNA) where: Base-Base interactions energy: -1034.301 where: short stacking energy: -453.584 Base-Backbone interact. energy: -4.636 local terms energy: -598.101783 where: bonds (distance) C4'-P energy: -127.318 bonds (distance) P-C4' energy: -129.252 flat angles C4'-P-C4' energy: -136.387 flat angles P-C4'-P energy: -95.042 tors. eta vs tors. theta energy: -110.103 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1577.375216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.375216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.250069 (E_RNA) where: Base-Base interactions energy: -1039.395 where: short stacking energy: -450.053 Base-Backbone interact. energy: -2.757 local terms energy: -539.097295 where: bonds (distance) C4'-P energy: -98.697 bonds (distance) P-C4' energy: -117.964 flat angles C4'-P-C4' energy: -135.649 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -118.274 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1371.733254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.733254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.312553 (E_RNA) where: Base-Base interactions energy: -885.538 where: short stacking energy: -400.115 Base-Backbone interact. energy: 1.056 local terms energy: -495.830946 where: bonds (distance) C4'-P energy: -116.862 bonds (distance) P-C4' energy: -123.151 flat angles C4'-P-C4' energy: -108.092 flat angles P-C4'-P energy: -61.422 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1302.647640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.647640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.094853 (E_RNA) where: Base-Base interactions energy: -849.623 where: short stacking energy: -319.069 Base-Backbone interact. energy: 5.269 local terms energy: -461.740564 where: bonds (distance) C4'-P energy: -109.301 bonds (distance) P-C4' energy: -95.277 flat angles C4'-P-C4' energy: -120.501 flat angles P-C4'-P energy: -67.388 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2438.738710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.738710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.856955 (E_RNA) where: Base-Base interactions energy: -1694.767 where: short stacking energy: -702.997 Base-Backbone interact. energy: -2.518 local terms energy: -743.571613 where: bonds (distance) C4'-P energy: -125.248 bonds (distance) P-C4' energy: -138.435 flat angles C4'-P-C4' energy: -162.363 flat angles P-C4'-P energy: -102.684 tors. eta vs tors. theta energy: -214.842 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2372.463283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.463283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.808555 (E_RNA) where: Base-Base interactions energy: -1617.717 where: short stacking energy: -665.142 Base-Backbone interact. energy: -2.497 local terms energy: -754.594358 where: bonds (distance) C4'-P energy: -151.089 bonds (distance) P-C4' energy: -139.347 flat angles C4'-P-C4' energy: -159.784 flat angles P-C4'-P energy: -98.387 tors. eta vs tors. theta energy: -205.987 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2227.890436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.890436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.294195 (E_RNA) where: Base-Base interactions energy: -1534.221 where: short stacking energy: -641.033 Base-Backbone interact. energy: -1.645 local terms energy: -693.428412 where: bonds (distance) C4'-P energy: -135.363 bonds (distance) P-C4' energy: -125.445 flat angles C4'-P-C4' energy: -143.187 flat angles P-C4'-P energy: -93.109 tors. eta vs tors. theta energy: -196.324 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2092.130441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.130441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.362553 (E_RNA) where: Base-Base interactions energy: -1415.520 where: short stacking energy: -600.815 Base-Backbone interact. energy: -5.176 local terms energy: -677.666708 where: bonds (distance) C4'-P energy: -120.721 bonds (distance) P-C4' energy: -139.210 flat angles C4'-P-C4' energy: -133.544 flat angles P-C4'-P energy: -105.932 tors. eta vs tors. theta energy: -178.260 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1969.616741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.616741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.234912 (E_RNA) where: Base-Base interactions energy: -1312.928 where: short stacking energy: -580.660 Base-Backbone interact. energy: -1.597 local terms energy: -660.710590 where: bonds (distance) C4'-P energy: -135.094 bonds (distance) P-C4' energy: -117.971 flat angles C4'-P-C4' energy: -140.819 flat angles P-C4'-P energy: -93.741 tors. eta vs tors. theta energy: -173.086 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1648.743522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.743522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.347431 (E_RNA) where: Base-Base interactions energy: -1079.360 where: short stacking energy: -440.411 Base-Backbone interact. energy: -1.884 local terms energy: -574.103882 where: bonds (distance) C4'-P energy: -114.170 bonds (distance) P-C4' energy: -122.178 flat angles C4'-P-C4' energy: -131.181 flat angles P-C4'-P energy: -97.919 tors. eta vs tors. theta energy: -108.656 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1540.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.099871 (E_RNA) where: Base-Base interactions energy: -1008.315 where: short stacking energy: -431.569 Base-Backbone interact. energy: 2.824 local terms energy: -543.609328 where: bonds (distance) C4'-P energy: -116.185 bonds (distance) P-C4' energy: -113.910 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -96.987 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1514.870280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.809268 (E_RNA) where: Base-Base interactions energy: -1003.285 where: short stacking energy: -459.201 Base-Backbone interact. energy: -2.971 local terms energy: -510.552869 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -126.690 flat angles C4'-P-C4' energy: -117.067 flat angles P-C4'-P energy: -63.333 tors. eta vs tors. theta energy: -121.769 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1461.013789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.013789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.037493 (E_RNA) where: Base-Base interactions energy: -960.965 where: short stacking energy: -411.076 Base-Backbone interact. energy: -1.122 local terms energy: -501.950410 where: bonds (distance) C4'-P energy: -109.277 bonds (distance) P-C4' energy: -94.247 flat angles C4'-P-C4' energy: -123.444 flat angles P-C4'-P energy: -78.400 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1330.935737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.935737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.183357 (E_RNA) where: Base-Base interactions energy: -851.931 where: short stacking energy: -367.984 Base-Backbone interact. energy: 6.440 local terms energy: -489.692386 where: bonds (distance) C4'-P energy: -112.252 bonds (distance) P-C4' energy: -117.998 flat angles C4'-P-C4' energy: -124.807 flat angles P-C4'-P energy: -68.900 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2431.844901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.844901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.989434 (E_RNA) where: Base-Base interactions energy: -1662.271 where: short stacking energy: -700.180 Base-Backbone interact. energy: -2.372 local terms energy: -768.345952 where: bonds (distance) C4'-P energy: -145.324 bonds (distance) P-C4' energy: -147.987 flat angles C4'-P-C4' energy: -150.867 flat angles P-C4'-P energy: -110.415 tors. eta vs tors. theta energy: -213.753 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2369.923102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.923102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.267635 (E_RNA) where: Base-Base interactions energy: -1649.285 where: short stacking energy: -673.589 Base-Backbone interact. energy: 6.597 local terms energy: -728.579452 where: bonds (distance) C4'-P energy: -132.004 bonds (distance) P-C4' energy: -128.293 flat angles C4'-P-C4' energy: -147.327 flat angles P-C4'-P energy: -114.582 tors. eta vs tors. theta energy: -206.373 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2235.089205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.089205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.679183 (E_RNA) where: Base-Base interactions energy: -1546.419 where: short stacking energy: -638.794 Base-Backbone interact. energy: -0.348 local terms energy: -690.912572 where: bonds (distance) C4'-P energy: -132.487 bonds (distance) P-C4' energy: -126.870 flat angles C4'-P-C4' energy: -149.276 flat angles P-C4'-P energy: -92.557 tors. eta vs tors. theta energy: -189.722 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2137.221082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.221082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.763320 (E_RNA) where: Base-Base interactions energy: -1451.138 where: short stacking energy: -630.920 Base-Backbone interact. energy: -4.110 local terms energy: -687.515914 where: bonds (distance) C4'-P energy: -128.478 bonds (distance) P-C4' energy: -131.994 flat angles C4'-P-C4' energy: -141.901 flat angles P-C4'-P energy: -92.697 tors. eta vs tors. theta energy: -192.444 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1941.980771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.980771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.602716 (E_RNA) where: Base-Base interactions energy: -1286.337 where: short stacking energy: -570.985 Base-Backbone interact. energy: -2.723 local terms energy: -661.543311 where: bonds (distance) C4'-P energy: -124.866 bonds (distance) P-C4' energy: -131.494 flat angles C4'-P-C4' energy: -131.894 flat angles P-C4'-P energy: -95.282 tors. eta vs tors. theta energy: -178.008 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1674.595616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.595616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.675874 (E_RNA) where: Base-Base interactions energy: -1127.149 where: short stacking energy: -477.533 Base-Backbone interact. energy: 2.254 local terms energy: -551.781475 where: bonds (distance) C4'-P energy: -118.312 bonds (distance) P-C4' energy: -116.207 flat angles C4'-P-C4' energy: -133.461 flat angles P-C4'-P energy: -79.075 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1579.413211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.413211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.740505 (E_RNA) where: Base-Base interactions energy: -1053.573 where: short stacking energy: -451.779 Base-Backbone interact. energy: 9.070 local terms energy: -544.238089 where: bonds (distance) C4'-P energy: -106.040 bonds (distance) P-C4' energy: -123.398 flat angles C4'-P-C4' energy: -124.841 flat angles P-C4'-P energy: -67.956 tors. eta vs tors. theta energy: -122.002 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1527.324513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.324513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.167916 (E_RNA) where: Base-Base interactions energy: -1007.531 where: short stacking energy: -429.405 Base-Backbone interact. energy: 7.002 local terms energy: -532.638923 where: bonds (distance) C4'-P energy: -108.695 bonds (distance) P-C4' energy: -111.910 flat angles C4'-P-C4' energy: -133.812 flat angles P-C4'-P energy: -70.889 tors. eta vs tors. theta energy: -107.333 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1431.954828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.954828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.889153 (E_RNA) where: Base-Base interactions energy: -920.089 where: short stacking energy: -376.018 Base-Backbone interact. energy: 4.781 local terms energy: -523.581308 where: bonds (distance) C4'-P energy: -102.143 bonds (distance) P-C4' energy: -119.536 flat angles C4'-P-C4' energy: -123.400 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -100.183 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1369.922531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.922531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.528153 (E_RNA) where: Base-Base interactions energy: -898.632 where: short stacking energy: -380.728 Base-Backbone interact. energy: -3.292 local terms energy: -470.603375 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -126.168 flat angles C4'-P-C4' energy: -115.461 flat angles P-C4'-P energy: -61.603 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2446.238614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.238614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.754689 (E_RNA) where: Base-Base interactions energy: -1705.865 where: short stacking energy: -706.413 Base-Backbone interact. energy: -8.521 local terms energy: -733.368982 where: bonds (distance) C4'-P energy: -129.221 bonds (distance) P-C4' energy: -139.984 flat angles C4'-P-C4' energy: -144.777 flat angles P-C4'-P energy: -103.507 tors. eta vs tors. theta energy: -215.881 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2334.418198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.915946 (E_RNA) where: Base-Base interactions energy: -1602.000 where: short stacking energy: -652.889 Base-Backbone interact. energy: 4.337 local terms energy: -739.253078 where: bonds (distance) C4'-P energy: -133.038 bonds (distance) P-C4' energy: -137.335 flat angles C4'-P-C4' energy: -156.502 flat angles P-C4'-P energy: -111.536 tors. eta vs tors. theta energy: -200.842 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2221.443781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.443781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.262250 (E_RNA) where: Base-Base interactions energy: -1517.304 where: short stacking energy: -624.012 Base-Backbone interact. energy: -3.551 local terms energy: -703.407194 where: bonds (distance) C4'-P energy: -145.131 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -150.272 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -196.519 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2110.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.026751 (E_RNA) where: Base-Base interactions energy: -1444.657 where: short stacking energy: -594.414 Base-Backbone interact. energy: 0.891 local terms energy: -670.260601 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -129.419 flat angles C4'-P-C4' energy: -149.443 flat angles P-C4'-P energy: -88.420 tors. eta vs tors. theta energy: -183.959 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1904.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.444399 (E_RNA) where: Base-Base interactions energy: -1251.065 where: short stacking energy: -517.787 Base-Backbone interact. energy: -1.906 local terms energy: -658.473769 where: bonds (distance) C4'-P energy: -128.890 bonds (distance) P-C4' energy: -122.258 flat angles C4'-P-C4' energy: -150.663 flat angles P-C4'-P energy: -97.986 tors. eta vs tors. theta energy: -158.677 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1661.729265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.729265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.211231 (E_RNA) where: Base-Base interactions energy: -1100.066 where: short stacking energy: -448.909 Base-Backbone interact. energy: 0.772 local terms energy: -568.917248 where: bonds (distance) C4'-P energy: -115.097 bonds (distance) P-C4' energy: -136.275 flat angles C4'-P-C4' energy: -130.317 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -114.670 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1598.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.710198 (E_RNA) where: Base-Base interactions energy: -1021.833 where: short stacking energy: -462.323 Base-Backbone interact. energy: -1.056 local terms energy: -586.821359 where: bonds (distance) C4'-P energy: -128.411 bonds (distance) P-C4' energy: -111.926 flat angles C4'-P-C4' energy: -141.571 flat angles P-C4'-P energy: -74.217 tors. eta vs tors. theta energy: -130.697 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1518.069844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.069844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.498153 (E_RNA) where: Base-Base interactions energy: -969.820 where: short stacking energy: -427.419 Base-Backbone interact. energy: 2.100 local terms energy: -552.777626 where: bonds (distance) C4'-P energy: -115.733 bonds (distance) P-C4' energy: -125.853 flat angles C4'-P-C4' energy: -132.314 flat angles P-C4'-P energy: -74.050 tors. eta vs tors. theta energy: -104.827 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1486.559686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.559686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.976599 (E_RNA) where: Base-Base interactions energy: -981.124 where: short stacking energy: -425.515 Base-Backbone interact. energy: -0.376 local terms energy: -507.475946 where: bonds (distance) C4'-P energy: -114.596 bonds (distance) P-C4' energy: -121.939 flat angles C4'-P-C4' energy: -94.640 flat angles P-C4'-P energy: -73.342 tors. eta vs tors. theta energy: -102.959 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1302.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.362169 (E_RNA) where: Base-Base interactions energy: -839.392 where: short stacking energy: -366.701 Base-Backbone interact. energy: -0.636 local terms energy: -471.334364 where: bonds (distance) C4'-P energy: -111.657 bonds (distance) P-C4' energy: -111.081 flat angles C4'-P-C4' energy: -115.432 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2429.478947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.478947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.743051 (E_RNA) where: Base-Base interactions energy: -1671.414 where: short stacking energy: -705.069 Base-Backbone interact. energy: -3.503 local terms energy: -756.825849 where: bonds (distance) C4'-P energy: -140.403 bonds (distance) P-C4' energy: -137.449 flat angles C4'-P-C4' energy: -151.008 flat angles P-C4'-P energy: -108.281 tors. eta vs tors. theta energy: -219.685 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2346.043286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.043286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.753701 (E_RNA) where: Base-Base interactions energy: -1590.877 where: short stacking energy: -677.372 Base-Backbone interact. energy: -0.133 local terms energy: -755.743798 where: bonds (distance) C4'-P energy: -136.942 bonds (distance) P-C4' energy: -144.539 flat angles C4'-P-C4' energy: -161.541 flat angles P-C4'-P energy: -106.263 tors. eta vs tors. theta energy: -206.459 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2222.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.750205 (E_RNA) where: Base-Base interactions energy: -1496.878 where: short stacking energy: -657.271 Base-Backbone interact. energy: -4.387 local terms energy: -722.485232 where: bonds (distance) C4'-P energy: -126.132 bonds (distance) P-C4' energy: -141.899 flat angles C4'-P-C4' energy: -154.457 flat angles P-C4'-P energy: -105.768 tors. eta vs tors. theta energy: -194.228 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2099.860452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.860452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.394101 (E_RNA) where: Base-Base interactions energy: -1432.412 where: short stacking energy: -590.995 Base-Backbone interact. energy: -2.670 local terms energy: -668.312551 where: bonds (distance) C4'-P energy: -119.622 bonds (distance) P-C4' energy: -126.787 flat angles C4'-P-C4' energy: -142.084 flat angles P-C4'-P energy: -101.193 tors. eta vs tors. theta energy: -178.627 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1965.848679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.848679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.386927 (E_RNA) where: Base-Base interactions energy: -1296.740 where: short stacking energy: -582.097 Base-Backbone interact. energy: -0.390 local terms energy: -678.256850 where: bonds (distance) C4'-P energy: -126.574 bonds (distance) P-C4' energy: -139.437 flat angles C4'-P-C4' energy: -148.324 flat angles P-C4'-P energy: -99.133 tors. eta vs tors. theta energy: -164.789 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1699.041338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.041338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.306023 (E_RNA) where: Base-Base interactions energy: -1124.091 where: short stacking energy: -477.477 Base-Backbone interact. energy: 1.753 local terms energy: -581.968196 where: bonds (distance) C4'-P energy: -117.439 bonds (distance) P-C4' energy: -132.797 flat angles C4'-P-C4' energy: -133.414 flat angles P-C4'-P energy: -85.596 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1596.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.152375 (E_RNA) where: Base-Base interactions energy: -1017.466 where: short stacking energy: -444.964 Base-Backbone interact. energy: -4.917 local terms energy: -580.769280 where: bonds (distance) C4'-P energy: -100.993 bonds (distance) P-C4' energy: -126.099 flat angles C4'-P-C4' energy: -123.743 flat angles P-C4'-P energy: -95.295 tors. eta vs tors. theta energy: -134.639 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1561.484596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.484596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.770680 (E_RNA) where: Base-Base interactions energy: -1018.158 where: short stacking energy: -432.495 Base-Backbone interact. energy: -1.387 local terms energy: -548.225289 where: bonds (distance) C4'-P energy: -134.393 bonds (distance) P-C4' energy: -111.904 flat angles C4'-P-C4' energy: -129.917 flat angles P-C4'-P energy: -55.831 tors. eta vs tors. theta energy: -116.181 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1483.030004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.030004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.304115 (E_RNA) where: Base-Base interactions energy: -983.197 where: short stacking energy: -445.987 Base-Backbone interact. energy: 2.426 local terms energy: -506.533683 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -95.621 flat angles C4'-P-C4' energy: -110.963 flat angles P-C4'-P energy: -79.071 tors. eta vs tors. theta energy: -116.852 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1311.602393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.358373 (E_RNA) where: Base-Base interactions energy: -839.139 where: short stacking energy: -352.884 Base-Backbone interact. energy: 0.524 local terms energy: -484.743210 where: bonds (distance) C4'-P energy: -118.463 bonds (distance) P-C4' energy: -112.553 flat angles C4'-P-C4' energy: -107.572 flat angles P-C4'-P energy: -65.513 tors. eta vs tors. theta energy: -80.641 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2398.786282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.786282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.645757 (E_RNA) where: Base-Base interactions energy: -1644.584 where: short stacking energy: -672.495 Base-Backbone interact. energy: 2.446 local terms energy: -758.508330 where: bonds (distance) C4'-P energy: -137.664 bonds (distance) P-C4' energy: -141.829 flat angles C4'-P-C4' energy: -159.640 flat angles P-C4'-P energy: -104.128 tors. eta vs tors. theta energy: -215.248 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2353.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.520906 (E_RNA) where: Base-Base interactions energy: -1611.538 where: short stacking energy: -662.303 Base-Backbone interact. energy: -1.758 local terms energy: -742.225461 where: bonds (distance) C4'-P energy: -131.322 bonds (distance) P-C4' energy: -127.353 flat angles C4'-P-C4' energy: -153.015 flat angles P-C4'-P energy: -117.029 tors. eta vs tors. theta energy: -213.507 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2202.093339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.093339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.119581 (E_RNA) where: Base-Base interactions energy: -1481.655 where: short stacking energy: -631.187 Base-Backbone interact. energy: -4.422 local terms energy: -718.042063 where: bonds (distance) C4'-P energy: -128.180 bonds (distance) P-C4' energy: -128.655 flat angles C4'-P-C4' energy: -158.089 flat angles P-C4'-P energy: -110.383 tors. eta vs tors. theta energy: -192.735 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2123.728377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.728377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.055089 (E_RNA) where: Base-Base interactions energy: -1439.296 where: short stacking energy: -611.685 Base-Backbone interact. energy: 5.281 local terms energy: -693.039739 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -134.339 flat angles C4'-P-C4' energy: -142.229 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -183.276 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1929.933873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.933873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.934312 (E_RNA) where: Base-Base interactions energy: -1296.396 where: short stacking energy: -546.499 Base-Backbone interact. energy: -3.319 local terms energy: -639.219951 where: bonds (distance) C4'-P energy: -135.764 bonds (distance) P-C4' energy: -113.522 flat angles C4'-P-C4' energy: -135.917 flat angles P-C4'-P energy: -98.844 tors. eta vs tors. theta energy: -155.174 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1762.399065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.399065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.511316 (E_RNA) where: Base-Base interactions energy: -1142.469 where: short stacking energy: -474.892 Base-Backbone interact. energy: -3.858 local terms energy: -618.185007 where: bonds (distance) C4'-P energy: -137.964 bonds (distance) P-C4' energy: -123.511 flat angles C4'-P-C4' energy: -140.221 flat angles P-C4'-P energy: -90.411 tors. eta vs tors. theta energy: -126.078 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1654.766492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.766492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.164308 (E_RNA) where: Base-Base interactions energy: -1127.515 where: short stacking energy: -463.117 Base-Backbone interact. energy: -5.645 local terms energy: -523.004604 where: bonds (distance) C4'-P energy: -77.454 bonds (distance) P-C4' energy: -131.761 flat angles C4'-P-C4' energy: -136.584 flat angles P-C4'-P energy: -64.306 tors. eta vs tors. theta energy: -112.900 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1564.619219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.619219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.465941 (E_RNA) where: Base-Base interactions energy: -1029.947 where: short stacking energy: -460.965 Base-Backbone interact. energy: -4.424 local terms energy: -538.094669 where: bonds (distance) C4'-P energy: -99.570 bonds (distance) P-C4' energy: -106.293 flat angles C4'-P-C4' energy: -127.871 flat angles P-C4'-P energy: -74.416 tors. eta vs tors. theta energy: -129.945 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1490.976119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.976119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.679659 (E_RNA) where: Base-Base interactions energy: -995.671 where: short stacking energy: -439.945 Base-Backbone interact. energy: 3.881 local terms energy: -505.889881 where: bonds (distance) C4'-P energy: -108.663 bonds (distance) P-C4' energy: -104.952 flat angles C4'-P-C4' energy: -115.315 flat angles P-C4'-P energy: -65.987 tors. eta vs tors. theta energy: -110.973 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1344.616986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.616986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.746039 (E_RNA) where: Base-Base interactions energy: -891.338 where: short stacking energy: -364.568 Base-Backbone interact. energy: -1.600 local terms energy: -461.808337 where: bonds (distance) C4'-P energy: -108.726 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -107.744 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2436.897966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.897966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.293941 (E_RNA) where: Base-Base interactions energy: -1667.316 where: short stacking energy: -689.542 Base-Backbone interact. energy: -4.734 local terms energy: -767.243361 where: bonds (distance) C4'-P energy: -137.917 bonds (distance) P-C4' energy: -129.626 flat angles C4'-P-C4' energy: -163.204 flat angles P-C4'-P energy: -113.618 tors. eta vs tors. theta energy: -222.877 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2365.581848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.581848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.395384 (E_RNA) where: Base-Base interactions energy: -1620.593 where: short stacking energy: -672.781 Base-Backbone interact. energy: -3.222 local terms energy: -743.581241 where: bonds (distance) C4'-P energy: -125.528 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -153.699 flat angles P-C4'-P energy: -110.299 tors. eta vs tors. theta energy: -218.740 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2209.077543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.077543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.711636 (E_RNA) where: Base-Base interactions energy: -1504.032 where: short stacking energy: -629.530 Base-Backbone interact. energy: -1.809 local terms energy: -704.870296 where: bonds (distance) C4'-P energy: -127.487 bonds (distance) P-C4' energy: -125.003 flat angles C4'-P-C4' energy: -162.671 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -186.372 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2162.789685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.789685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.148302 (E_RNA) where: Base-Base interactions energy: -1480.901 where: short stacking energy: -601.341 Base-Backbone interact. energy: 0.317 local terms energy: -684.564359 where: bonds (distance) C4'-P energy: -127.332 bonds (distance) P-C4' energy: -137.602 flat angles C4'-P-C4' energy: -129.248 flat angles P-C4'-P energy: -103.557 tors. eta vs tors. theta energy: -186.825 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1959.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.624174 (E_RNA) where: Base-Base interactions energy: -1302.231 where: short stacking energy: -548.409 Base-Backbone interact. energy: -2.162 local terms energy: -660.230779 where: bonds (distance) C4'-P energy: -135.603 bonds (distance) P-C4' energy: -133.356 flat angles C4'-P-C4' energy: -137.473 flat angles P-C4'-P energy: -92.365 tors. eta vs tors. theta energy: -161.433 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1772.111353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.687739 (E_RNA) where: Base-Base interactions energy: -1170.776 where: short stacking energy: -487.915 Base-Backbone interact. energy: 1.197 local terms energy: -605.108414 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -128.577 flat angles C4'-P-C4' energy: -148.025 flat angles P-C4'-P energy: -87.116 tors. eta vs tors. theta energy: -126.898 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1688.640332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.640332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.828360 (E_RNA) where: Base-Base interactions energy: -1134.407 where: short stacking energy: -477.441 Base-Backbone interact. energy: -1.607 local terms energy: -555.814745 where: bonds (distance) C4'-P energy: -117.168 bonds (distance) P-C4' energy: -115.821 flat angles C4'-P-C4' energy: -124.472 flat angles P-C4'-P energy: -72.171 tors. eta vs tors. theta energy: -126.182 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1585.509904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.509904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.719974 (E_RNA) where: Base-Base interactions energy: -1007.699 where: short stacking energy: -420.905 Base-Backbone interact. energy: -0.478 local terms energy: -582.543221 where: bonds (distance) C4'-P energy: -124.756 bonds (distance) P-C4' energy: -138.980 flat angles C4'-P-C4' energy: -132.280 flat angles P-C4'-P energy: -81.221 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1444.160941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.959227 (E_RNA) where: Base-Base interactions energy: -948.309 where: short stacking energy: -374.679 Base-Backbone interact. energy: 0.990 local terms energy: -499.640299 where: bonds (distance) C4'-P energy: -120.201 bonds (distance) P-C4' energy: -118.845 flat angles C4'-P-C4' energy: -108.555 flat angles P-C4'-P energy: -71.733 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1335.618025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.618025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.543376 (E_RNA) where: Base-Base interactions energy: -888.994 where: short stacking energy: -352.310 Base-Backbone interact. energy: -0.524 local terms energy: -448.025382 where: bonds (distance) C4'-P energy: -107.405 bonds (distance) P-C4' energy: -108.168 flat angles C4'-P-C4' energy: -101.575 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2488.970241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.970241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.645960 (E_RNA) where: Base-Base interactions energy: -1713.398 where: short stacking energy: -701.805 Base-Backbone interact. energy: -5.489 local terms energy: -771.759067 where: bonds (distance) C4'-P energy: -129.895 bonds (distance) P-C4' energy: -146.884 flat angles C4'-P-C4' energy: -160.064 flat angles P-C4'-P energy: -114.694 tors. eta vs tors. theta energy: -220.223 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2353.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.773658 (E_RNA) where: Base-Base interactions energy: -1618.079 where: short stacking energy: -671.871 Base-Backbone interact. energy: 5.904 local terms energy: -742.598817 where: bonds (distance) C4'-P energy: -134.606 bonds (distance) P-C4' energy: -140.231 flat angles C4'-P-C4' energy: -154.294 flat angles P-C4'-P energy: -105.305 tors. eta vs tors. theta energy: -208.164 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2247.147336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.147336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.208796 (E_RNA) where: Base-Base interactions energy: -1540.068 where: short stacking energy: -663.517 Base-Backbone interact. energy: -1.601 local terms energy: -709.540313 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -126.689 flat angles C4'-P-C4' energy: -165.009 flat angles P-C4'-P energy: -95.607 tors. eta vs tors. theta energy: -207.983 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2165.993967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.993967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.611501 (E_RNA) where: Base-Base interactions energy: -1445.169 where: short stacking energy: -604.083 Base-Backbone interact. energy: 0.328 local terms energy: -725.770046 where: bonds (distance) C4'-P energy: -136.888 bonds (distance) P-C4' energy: -146.632 flat angles C4'-P-C4' energy: -160.084 flat angles P-C4'-P energy: -96.072 tors. eta vs tors. theta energy: -186.094 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1955.989027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.989027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.944181 (E_RNA) where: Base-Base interactions energy: -1300.709 where: short stacking energy: -572.961 Base-Backbone interact. energy: -1.843 local terms energy: -661.392171 where: bonds (distance) C4'-P energy: -124.867 bonds (distance) P-C4' energy: -134.503 flat angles C4'-P-C4' energy: -142.767 flat angles P-C4'-P energy: -91.229 tors. eta vs tors. theta energy: -168.027 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1741.966356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.966356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.607525 (E_RNA) where: Base-Base interactions energy: -1167.951 where: short stacking energy: -497.008 Base-Backbone interact. energy: 5.433 local terms energy: -582.089527 where: bonds (distance) C4'-P energy: -138.367 bonds (distance) P-C4' energy: -106.005 flat angles C4'-P-C4' energy: -137.158 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -128.660 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1661.148571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.148571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.348054 (E_RNA) where: Base-Base interactions energy: -1087.128 where: short stacking energy: -465.274 Base-Backbone interact. energy: -3.036 local terms energy: -574.184033 where: bonds (distance) C4'-P energy: -119.081 bonds (distance) P-C4' energy: -120.948 flat angles C4'-P-C4' energy: -137.961 flat angles P-C4'-P energy: -66.270 tors. eta vs tors. theta energy: -129.924 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1488.579934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.579934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.359825 (E_RNA) where: Base-Base interactions energy: -977.343 where: short stacking energy: -419.277 Base-Backbone interact. energy: -0.392 local terms energy: -518.624817 where: bonds (distance) C4'-P energy: -126.810 bonds (distance) P-C4' energy: -98.914 flat angles C4'-P-C4' energy: -107.286 flat angles P-C4'-P energy: -87.068 tors. eta vs tors. theta energy: -98.547 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1431.447396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.447396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.635100 (E_RNA) where: Base-Base interactions energy: -927.960 where: short stacking energy: -402.611 Base-Backbone interact. energy: -0.696 local terms energy: -507.978803 where: bonds (distance) C4'-P energy: -103.781 bonds (distance) P-C4' energy: -106.123 flat angles C4'-P-C4' energy: -105.561 flat angles P-C4'-P energy: -91.736 tors. eta vs tors. theta energy: -100.777 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1263.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.442131 (E_RNA) where: Base-Base interactions energy: -819.806 where: short stacking energy: -340.769 Base-Backbone interact. energy: 2.096 local terms energy: -455.732180 where: bonds (distance) C4'-P energy: -119.160 bonds (distance) P-C4' energy: -73.597 flat angles C4'-P-C4' energy: -115.435 flat angles P-C4'-P energy: -74.759 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2467.528233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.528233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.712677 (E_RNA) where: Base-Base interactions energy: -1712.352 where: short stacking energy: -694.210 Base-Backbone interact. energy: -6.904 local terms energy: -750.456516 where: bonds (distance) C4'-P energy: -139.076 bonds (distance) P-C4' energy: -148.321 flat angles C4'-P-C4' energy: -157.205 flat angles P-C4'-P energy: -91.406 tors. eta vs tors. theta energy: -214.448 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2352.025340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.025340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.681065 (E_RNA) where: Base-Base interactions energy: -1594.301 where: short stacking energy: -680.930 Base-Backbone interact. energy: -6.264 local terms energy: -753.116354 where: bonds (distance) C4'-P energy: -138.610 bonds (distance) P-C4' energy: -146.704 flat angles C4'-P-C4' energy: -146.758 flat angles P-C4'-P energy: -110.137 tors. eta vs tors. theta energy: -210.908 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2202.779099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.779099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.576943 (E_RNA) where: Base-Base interactions energy: -1511.037 where: short stacking energy: -633.586 Base-Backbone interact. energy: 2.895 local terms energy: -696.434646 where: bonds (distance) C4'-P energy: -127.128 bonds (distance) P-C4' energy: -120.868 flat angles C4'-P-C4' energy: -150.354 flat angles P-C4'-P energy: -103.563 tors. eta vs tors. theta energy: -194.522 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2179.692354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.692354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.379861 (E_RNA) where: Base-Base interactions energy: -1478.769 where: short stacking energy: -613.438 Base-Backbone interact. energy: -3.993 local terms energy: -699.616951 where: bonds (distance) C4'-P energy: -119.008 bonds (distance) P-C4' energy: -137.877 flat angles C4'-P-C4' energy: -150.554 flat angles P-C4'-P energy: -88.482 tors. eta vs tors. theta energy: -203.695 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1961.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.420849 (E_RNA) where: Base-Base interactions energy: -1298.284 where: short stacking energy: -573.918 Base-Backbone interact. energy: -2.611 local terms energy: -668.525368 where: bonds (distance) C4'-P energy: -136.456 bonds (distance) P-C4' energy: -124.139 flat angles C4'-P-C4' energy: -137.587 flat angles P-C4'-P energy: -88.043 tors. eta vs tors. theta energy: -182.300 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1743.429755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.429755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.329551 (E_RNA) where: Base-Base interactions energy: -1173.974 where: short stacking energy: -500.736 Base-Backbone interact. energy: -1.461 local terms energy: -572.894016 where: bonds (distance) C4'-P energy: -112.776 bonds (distance) P-C4' energy: -109.498 flat angles C4'-P-C4' energy: -132.693 flat angles P-C4'-P energy: -84.186 tors. eta vs tors. theta energy: -133.741 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1628.837183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.762349 (E_RNA) where: Base-Base interactions energy: -1085.572 where: short stacking energy: -463.862 Base-Backbone interact. energy: -0.959 local terms energy: -545.230892 where: bonds (distance) C4'-P energy: -111.050 bonds (distance) P-C4' energy: -99.471 flat angles C4'-P-C4' energy: -134.724 flat angles P-C4'-P energy: -74.246 tors. eta vs tors. theta energy: -125.739 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1502.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.123915 (E_RNA) where: Base-Base interactions energy: -969.854 where: short stacking energy: -397.468 Base-Backbone interact. energy: -1.843 local terms energy: -537.426566 where: bonds (distance) C4'-P energy: -116.883 bonds (distance) P-C4' energy: -112.907 flat angles C4'-P-C4' energy: -127.797 flat angles P-C4'-P energy: -87.796 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1450.333526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.333526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.546653 (E_RNA) where: Base-Base interactions energy: -970.316 where: short stacking energy: -419.603 Base-Backbone interact. energy: -1.000 local terms energy: -485.230791 where: bonds (distance) C4'-P energy: -102.142 bonds (distance) P-C4' energy: -109.954 flat angles C4'-P-C4' energy: -120.757 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -86.865 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1237.109067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.109067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.795395 (E_RNA) where: Base-Base interactions energy: -776.953 where: short stacking energy: -331.930 Base-Backbone interact. energy: 2.449 local terms energy: -470.291631 where: bonds (distance) C4'-P energy: -116.786 bonds (distance) P-C4' energy: -119.799 flat angles C4'-P-C4' energy: -108.946 flat angles P-C4'-P energy: -52.132 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2431.471141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.471141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.208891 (E_RNA) where: Base-Base interactions energy: -1676.399 where: short stacking energy: -662.420 Base-Backbone interact. energy: -5.253 local terms energy: -751.556611 where: bonds (distance) C4'-P energy: -139.918 bonds (distance) P-C4' energy: -136.769 flat angles C4'-P-C4' energy: -159.382 flat angles P-C4'-P energy: -100.307 tors. eta vs tors. theta energy: -215.181 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2353.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.475148 (E_RNA) where: Base-Base interactions energy: -1620.129 where: short stacking energy: -685.843 Base-Backbone interact. energy: -0.888 local terms energy: -734.457929 where: bonds (distance) C4'-P energy: -130.984 bonds (distance) P-C4' energy: -136.505 flat angles C4'-P-C4' energy: -158.937 flat angles P-C4'-P energy: -99.940 tors. eta vs tors. theta energy: -208.092 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2198.685812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.685812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.119376 (E_RNA) where: Base-Base interactions energy: -1514.896 where: short stacking energy: -657.949 Base-Backbone interact. energy: 0.489 local terms energy: -686.712298 where: bonds (distance) C4'-P energy: -123.220 bonds (distance) P-C4' energy: -124.284 flat angles C4'-P-C4' energy: -144.248 flat angles P-C4'-P energy: -99.404 tors. eta vs tors. theta energy: -195.557 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2185.643836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.643836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.934451 (E_RNA) where: Base-Base interactions energy: -1516.417 where: short stacking energy: -627.842 Base-Backbone interact. energy: -4.258 local terms energy: -667.260003 where: bonds (distance) C4'-P energy: -116.929 bonds (distance) P-C4' energy: -128.139 flat angles C4'-P-C4' energy: -142.103 flat angles P-C4'-P energy: -103.008 tors. eta vs tors. theta energy: -177.081 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1957.291252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.291252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.780550 (E_RNA) where: Base-Base interactions energy: -1302.580 where: short stacking energy: -533.538 Base-Backbone interact. energy: 0.267 local terms energy: -664.467404 where: bonds (distance) C4'-P energy: -131.101 bonds (distance) P-C4' energy: -140.552 flat angles C4'-P-C4' energy: -134.912 flat angles P-C4'-P energy: -89.223 tors. eta vs tors. theta energy: -168.678 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1833.663015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.663015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.428542 (E_RNA) where: Base-Base interactions energy: -1214.389 where: short stacking energy: -532.556 Base-Backbone interact. energy: -0.763 local terms energy: -624.276935 where: bonds (distance) C4'-P energy: -115.436 bonds (distance) P-C4' energy: -141.956 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -82.960 tors. eta vs tors. theta energy: -146.890 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1616.178883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.178883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.621379 (E_RNA) where: Base-Base interactions energy: -1073.435 where: short stacking energy: -469.830 Base-Backbone interact. energy: -2.017 local terms energy: -544.168641 where: bonds (distance) C4'-P energy: -118.718 bonds (distance) P-C4' energy: -126.095 flat angles C4'-P-C4' energy: -100.560 flat angles P-C4'-P energy: -81.641 tors. eta vs tors. theta energy: -117.155 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1476.250387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.250387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.795891 (E_RNA) where: Base-Base interactions energy: -938.864 where: short stacking energy: -398.908 Base-Backbone interact. energy: 2.820 local terms energy: -542.751327 where: bonds (distance) C4'-P energy: -123.456 bonds (distance) P-C4' energy: -123.106 flat angles C4'-P-C4' energy: -122.527 flat angles P-C4'-P energy: -80.212 tors. eta vs tors. theta energy: -93.451 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1438.173129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.173129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.423517 (E_RNA) where: Base-Base interactions energy: -926.781 where: short stacking energy: -428.978 Base-Backbone interact. energy: 1.153 local terms energy: -518.795094 where: bonds (distance) C4'-P energy: -94.639 bonds (distance) P-C4' energy: -125.729 flat angles C4'-P-C4' energy: -121.376 flat angles P-C4'-P energy: -74.045 tors. eta vs tors. theta energy: -103.006 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1269.406468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.986262 (E_RNA) where: Base-Base interactions energy: -817.394 where: short stacking energy: -329.844 Base-Backbone interact. energy: 6.022 local terms energy: -461.614217 where: bonds (distance) C4'-P energy: -111.453 bonds (distance) P-C4' energy: -105.734 flat angles C4'-P-C4' energy: -104.316 flat angles P-C4'-P energy: -72.214 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2489.613284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.613284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.860366 (E_RNA) where: Base-Base interactions energy: -1741.060 where: short stacking energy: -717.068 Base-Backbone interact. energy: -2.997 local terms energy: -747.802922 where: bonds (distance) C4'-P energy: -141.657 bonds (distance) P-C4' energy: -131.602 flat angles C4'-P-C4' energy: -150.447 flat angles P-C4'-P energy: -109.365 tors. eta vs tors. theta energy: -214.732 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2384.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.833541 (E_RNA) where: Base-Base interactions energy: -1634.672 where: short stacking energy: -701.370 Base-Backbone interact. energy: -1.417 local terms energy: -751.744880 where: bonds (distance) C4'-P energy: -138.545 bonds (distance) P-C4' energy: -134.796 flat angles C4'-P-C4' energy: -158.847 flat angles P-C4'-P energy: -101.095 tors. eta vs tors. theta energy: -218.461 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2229.638921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.638921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.229595 (E_RNA) where: Base-Base interactions energy: -1505.927 where: short stacking energy: -609.525 Base-Backbone interact. energy: -3.582 local terms energy: -722.720327 where: bonds (distance) C4'-P energy: -128.464 bonds (distance) P-C4' energy: -152.459 flat angles C4'-P-C4' energy: -147.798 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -198.829 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2161.422281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.422281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.435893 (E_RNA) where: Base-Base interactions energy: -1478.269 where: short stacking energy: -635.238 Base-Backbone interact. energy: 3.040 local terms energy: -690.206456 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -122.233 flat angles C4'-P-C4' energy: -150.197 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -196.050 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1982.020380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.020380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.903918 (E_RNA) where: Base-Base interactions energy: -1309.780 where: short stacking energy: -579.554 Base-Backbone interact. energy: -4.032 local terms energy: -682.092760 where: bonds (distance) C4'-P energy: -113.156 bonds (distance) P-C4' energy: -138.708 flat angles C4'-P-C4' energy: -158.519 flat angles P-C4'-P energy: -96.423 tors. eta vs tors. theta energy: -175.287 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1745.927936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.927936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.839715 (E_RNA) where: Base-Base interactions energy: -1154.009 where: short stacking energy: -493.612 Base-Backbone interact. energy: 1.926 local terms energy: -596.756566 where: bonds (distance) C4'-P energy: -118.589 bonds (distance) P-C4' energy: -113.865 flat angles C4'-P-C4' energy: -143.374 flat angles P-C4'-P energy: -86.297 tors. eta vs tors. theta energy: -134.632 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1632.438349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.438349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.107949 (E_RNA) where: Base-Base interactions energy: -1075.299 where: short stacking energy: -460.090 Base-Backbone interact. energy: -2.260 local terms energy: -559.549299 where: bonds (distance) C4'-P energy: -109.249 bonds (distance) P-C4' energy: -123.175 flat angles C4'-P-C4' energy: -124.082 flat angles P-C4'-P energy: -78.748 tors. eta vs tors. theta energy: -124.295 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1481.395051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.395051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.271745 (E_RNA) where: Base-Base interactions energy: -938.406 where: short stacking energy: -405.102 Base-Backbone interact. energy: 1.040 local terms energy: -546.905673 where: bonds (distance) C4'-P energy: -123.023 bonds (distance) P-C4' energy: -132.754 flat angles C4'-P-C4' energy: -113.041 flat angles P-C4'-P energy: -91.130 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1453.219927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.219927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.565028 (E_RNA) where: Base-Base interactions energy: -956.088 where: short stacking energy: -379.437 Base-Backbone interact. energy: 0.657 local terms energy: -503.134653 where: bonds (distance) C4'-P energy: -120.092 bonds (distance) P-C4' energy: -102.961 flat angles C4'-P-C4' energy: -115.772 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -103.065 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1303.476556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.476556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.600930 (E_RNA) where: Base-Base interactions energy: -846.049 where: short stacking energy: -348.770 Base-Backbone interact. energy: 0.484 local terms energy: -463.035834 where: bonds (distance) C4'-P energy: -102.037 bonds (distance) P-C4' energy: -121.665 flat angles C4'-P-C4' energy: -102.604 flat angles P-C4'-P energy: -64.352 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2477.699145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.699145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.486995 (E_RNA) where: Base-Base interactions energy: -1714.854 where: short stacking energy: -699.997 Base-Backbone interact. energy: -5.921 local terms energy: -758.712454 where: bonds (distance) C4'-P energy: -140.296 bonds (distance) P-C4' energy: -144.645 flat angles C4'-P-C4' energy: -163.564 flat angles P-C4'-P energy: -106.139 tors. eta vs tors. theta energy: -204.069 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2383.144564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.144564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.254207 (E_RNA) where: Base-Base interactions energy: -1646.777 where: short stacking energy: -693.356 Base-Backbone interact. energy: -0.872 local terms energy: -739.605403 where: bonds (distance) C4'-P energy: -129.663 bonds (distance) P-C4' energy: -136.465 flat angles C4'-P-C4' energy: -155.620 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -212.445 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2244.425559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.559673 (E_RNA) where: Base-Base interactions energy: -1540.336 where: short stacking energy: -653.045 Base-Backbone interact. energy: -1.647 local terms energy: -703.576747 where: bonds (distance) C4'-P energy: -121.171 bonds (distance) P-C4' energy: -132.034 flat angles C4'-P-C4' energy: -153.720 flat angles P-C4'-P energy: -106.555 tors. eta vs tors. theta energy: -190.097 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2134.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.854534 (E_RNA) where: Base-Base interactions energy: -1452.300 where: short stacking energy: -593.983 Base-Backbone interact. energy: -2.984 local terms energy: -685.570492 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -136.256 flat angles C4'-P-C4' energy: -145.800 flat angles P-C4'-P energy: -101.874 tors. eta vs tors. theta energy: -175.034 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1955.070565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.070565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.966744 (E_RNA) where: Base-Base interactions energy: -1309.924 where: short stacking energy: -551.491 Base-Backbone interact. energy: 0.348 local terms energy: -653.391193 where: bonds (distance) C4'-P energy: -123.821 bonds (distance) P-C4' energy: -123.596 flat angles C4'-P-C4' energy: -144.441 flat angles P-C4'-P energy: -89.408 tors. eta vs tors. theta energy: -172.125 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1811.258198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.258198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.766853 (E_RNA) where: Base-Base interactions energy: -1195.208 where: short stacking energy: -490.161 Base-Backbone interact. energy: -2.148 local terms energy: -616.410952 where: bonds (distance) C4'-P energy: -115.206 bonds (distance) P-C4' energy: -138.574 flat angles C4'-P-C4' energy: -133.167 flat angles P-C4'-P energy: -92.034 tors. eta vs tors. theta energy: -137.430 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1565.393526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.393526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.910197 (E_RNA) where: Base-Base interactions energy: -1022.730 where: short stacking energy: -446.993 Base-Backbone interact. energy: 1.661 local terms energy: -547.840469 where: bonds (distance) C4'-P energy: -114.141 bonds (distance) P-C4' energy: -118.268 flat angles C4'-P-C4' energy: -137.933 flat angles P-C4'-P energy: -65.547 tors. eta vs tors. theta energy: -111.951 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1520.330247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.330247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.261826 (E_RNA) where: Base-Base interactions energy: -977.183 where: short stacking energy: -405.726 Base-Backbone interact. energy: -5.230 local terms energy: -541.849560 where: bonds (distance) C4'-P energy: -111.556 bonds (distance) P-C4' energy: -130.043 flat angles C4'-P-C4' energy: -112.342 flat angles P-C4'-P energy: -74.382 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1419.729621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.729621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.503343 (E_RNA) where: Base-Base interactions energy: -957.776 where: short stacking energy: -381.172 Base-Backbone interact. energy: -2.652 local terms energy: -465.075651 where: bonds (distance) C4'-P energy: -100.387 bonds (distance) P-C4' energy: -89.511 flat angles C4'-P-C4' energy: -125.321 flat angles P-C4'-P energy: -63.973 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1325.608472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.608472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.516672 (E_RNA) where: Base-Base interactions energy: -850.091 where: short stacking energy: -371.017 Base-Backbone interact. energy: -4.486 local terms energy: -477.939109 where: bonds (distance) C4'-P energy: -96.917 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -116.744 flat angles P-C4'-P energy: -68.833 tors. eta vs tors. theta energy: -77.675 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2467.408201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.408201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.306278 (E_RNA) where: Base-Base interactions energy: -1730.599 where: short stacking energy: -694.136 Base-Backbone interact. energy: -3.551 local terms energy: -734.156521 where: bonds (distance) C4'-P energy: -126.568 bonds (distance) P-C4' energy: -141.402 flat angles C4'-P-C4' energy: -159.673 flat angles P-C4'-P energy: -104.236 tors. eta vs tors. theta energy: -202.277 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2358.819261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.819261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.857623 (E_RNA) where: Base-Base interactions energy: -1609.692 where: short stacking energy: -656.563 Base-Backbone interact. energy: -5.401 local terms energy: -746.764593 where: bonds (distance) C4'-P energy: -135.889 bonds (distance) P-C4' energy: -134.262 flat angles C4'-P-C4' energy: -164.748 flat angles P-C4'-P energy: -104.779 tors. eta vs tors. theta energy: -207.086 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2204.752551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.752551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.332898 (E_RNA) where: Base-Base interactions energy: -1485.621 where: short stacking energy: -618.916 Base-Backbone interact. energy: -4.521 local terms energy: -716.190461 where: bonds (distance) C4'-P energy: -142.377 bonds (distance) P-C4' energy: -130.139 flat angles C4'-P-C4' energy: -150.965 flat angles P-C4'-P energy: -103.942 tors. eta vs tors. theta energy: -188.766 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2134.887608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.887608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.862993 (E_RNA) where: Base-Base interactions energy: -1420.024 where: short stacking energy: -592.662 Base-Backbone interact. energy: -1.697 local terms energy: -717.142559 where: bonds (distance) C4'-P energy: -139.166 bonds (distance) P-C4' energy: -137.512 flat angles C4'-P-C4' energy: -153.620 flat angles P-C4'-P energy: -93.676 tors. eta vs tors. theta energy: -193.168 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1981.180373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.180373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.379448 (E_RNA) where: Base-Base interactions energy: -1340.083 where: short stacking energy: -593.167 Base-Backbone interact. energy: -2.986 local terms energy: -646.310520 where: bonds (distance) C4'-P energy: -103.391 bonds (distance) P-C4' energy: -113.278 flat angles C4'-P-C4' energy: -160.449 flat angles P-C4'-P energy: -90.258 tors. eta vs tors. theta energy: -178.935 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1783.202174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.202174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.957017 (E_RNA) where: Base-Base interactions energy: -1188.347 where: short stacking energy: -517.399 Base-Backbone interact. energy: -1.986 local terms energy: -595.623924 where: bonds (distance) C4'-P energy: -109.244 bonds (distance) P-C4' energy: -136.724 flat angles C4'-P-C4' energy: -138.620 flat angles P-C4'-P energy: -65.497 tors. eta vs tors. theta energy: -145.538 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1563.916829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.916829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.790159 (E_RNA) where: Base-Base interactions energy: -1006.093 where: short stacking energy: -465.907 Base-Backbone interact. energy: -3.065 local terms energy: -557.631922 where: bonds (distance) C4'-P energy: -106.793 bonds (distance) P-C4' energy: -111.443 flat angles C4'-P-C4' energy: -144.555 flat angles P-C4'-P energy: -72.798 tors. eta vs tors. theta energy: -122.042 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1533.698375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.698375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.591910 (E_RNA) where: Base-Base interactions energy: -991.451 where: short stacking energy: -414.766 Base-Backbone interact. energy: 3.397 local terms energy: -549.538051 where: bonds (distance) C4'-P energy: -106.999 bonds (distance) P-C4' energy: -131.609 flat angles C4'-P-C4' energy: -123.805 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1388.400239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.400239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.116652 (E_RNA) where: Base-Base interactions energy: -911.378 where: short stacking energy: -367.366 Base-Backbone interact. energy: -0.744 local terms energy: -482.994562 where: bonds (distance) C4'-P energy: -93.914 bonds (distance) P-C4' energy: -117.878 flat angles C4'-P-C4' energy: -109.411 flat angles P-C4'-P energy: -75.966 tors. eta vs tors. theta energy: -85.825 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1271.012852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.012852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.397392 (E_RNA) where: Base-Base interactions energy: -813.766 where: short stacking energy: -314.923 Base-Backbone interact. energy: 2.086 local terms energy: -466.717886 where: bonds (distance) C4'-P energy: -119.768 bonds (distance) P-C4' energy: -116.723 flat angles C4'-P-C4' energy: -110.890 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2472.539948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.803937 (E_RNA) where: Base-Base interactions energy: -1743.746 where: short stacking energy: -696.509 Base-Backbone interact. energy: -4.921 local terms energy: -726.136837 where: bonds (distance) C4'-P energy: -117.895 bonds (distance) P-C4' energy: -128.187 flat angles C4'-P-C4' energy: -158.987 flat angles P-C4'-P energy: -108.856 tors. eta vs tors. theta energy: -212.212 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2313.179968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.179968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.791840 (E_RNA) where: Base-Base interactions energy: -1601.393 where: short stacking energy: -673.640 Base-Backbone interact. energy: -1.628 local terms energy: -713.771783 where: bonds (distance) C4'-P energy: -119.544 bonds (distance) P-C4' energy: -140.080 flat angles C4'-P-C4' energy: -139.189 flat angles P-C4'-P energy: -107.633 tors. eta vs tors. theta energy: -207.326 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2210.482116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.482116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.488109 (E_RNA) where: Base-Base interactions energy: -1500.077 where: short stacking energy: -627.732 Base-Backbone interact. energy: -1.456 local terms energy: -710.954853 where: bonds (distance) C4'-P energy: -128.358 bonds (distance) P-C4' energy: -144.355 flat angles C4'-P-C4' energy: -155.175 flat angles P-C4'-P energy: -89.095 tors. eta vs tors. theta energy: -193.972 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2147.295945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.295945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.407893 (E_RNA) where: Base-Base interactions energy: -1473.390 where: short stacking energy: -627.976 Base-Backbone interact. energy: 8.938 local terms energy: -686.955730 where: bonds (distance) C4'-P energy: -143.975 bonds (distance) P-C4' energy: -125.264 flat angles C4'-P-C4' energy: -141.601 flat angles P-C4'-P energy: -105.801 tors. eta vs tors. theta energy: -170.315 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1914.095802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.095802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.134729 (E_RNA) where: Base-Base interactions energy: -1265.119 where: short stacking energy: -565.055 Base-Backbone interact. energy: -0.596 local terms energy: -656.419404 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -119.107 flat angles C4'-P-C4' energy: -144.730 flat angles P-C4'-P energy: -86.488 tors. eta vs tors. theta energy: -176.404 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1780.620409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.620409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.930220 (E_RNA) where: Base-Base interactions energy: -1180.120 where: short stacking energy: -490.445 Base-Backbone interact. energy: -1.425 local terms energy: -601.385313 where: bonds (distance) C4'-P energy: -129.530 bonds (distance) P-C4' energy: -138.298 flat angles C4'-P-C4' energy: -126.602 flat angles P-C4'-P energy: -84.427 tors. eta vs tors. theta energy: -122.528 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1555.410170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.410170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.612006 (E_RNA) where: Base-Base interactions energy: -1016.707 where: short stacking energy: -426.341 Base-Backbone interact. energy: -0.517 local terms energy: -540.387646 where: bonds (distance) C4'-P energy: -119.037 bonds (distance) P-C4' energy: -119.880 flat angles C4'-P-C4' energy: -116.906 flat angles P-C4'-P energy: -83.626 tors. eta vs tors. theta energy: -100.939 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1540.625553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.625553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.689924 (E_RNA) where: Base-Base interactions energy: -1037.673 where: short stacking energy: -463.019 Base-Backbone interact. energy: 0.711 local terms energy: -506.728439 where: bonds (distance) C4'-P energy: -121.478 bonds (distance) P-C4' energy: -92.215 flat angles C4'-P-C4' energy: -122.355 flat angles P-C4'-P energy: -61.262 tors. eta vs tors. theta energy: -109.419 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1474.388598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.388598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.576093 (E_RNA) where: Base-Base interactions energy: -955.727 where: short stacking energy: -403.466 Base-Backbone interact. energy: -0.913 local terms energy: -525.935969 where: bonds (distance) C4'-P energy: -126.952 bonds (distance) P-C4' energy: -121.188 flat angles C4'-P-C4' energy: -121.066 flat angles P-C4'-P energy: -63.849 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1279.409597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.409597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.668710 (E_RNA) where: Base-Base interactions energy: -809.932 where: short stacking energy: -356.851 Base-Backbone interact. energy: 3.510 local terms energy: -483.246766 where: bonds (distance) C4'-P energy: -105.512 bonds (distance) P-C4' energy: -111.762 flat angles C4'-P-C4' energy: -114.582 flat angles P-C4'-P energy: -67.111 tors. eta vs tors. theta energy: -84.280 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2419.437170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.437170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.803563 (E_RNA) where: Base-Base interactions energy: -1683.001 where: short stacking energy: -695.676 Base-Backbone interact. energy: -4.081 local terms energy: -733.720852 where: bonds (distance) C4'-P energy: -133.313 bonds (distance) P-C4' energy: -124.245 flat angles C4'-P-C4' energy: -166.968 flat angles P-C4'-P energy: -98.144 tors. eta vs tors. theta energy: -211.051 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2372.098390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.098390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.171522 (E_RNA) where: Base-Base interactions energy: -1621.240 where: short stacking energy: -694.349 Base-Backbone interact. energy: -1.850 local terms energy: -751.082059 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -138.038 flat angles C4'-P-C4' energy: -153.743 flat angles P-C4'-P energy: -109.642 tors. eta vs tors. theta energy: -217.788 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2191.849654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.849654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.175905 (E_RNA) where: Base-Base interactions energy: -1495.796 where: short stacking energy: -627.132 Base-Backbone interact. energy: -3.891 local terms energy: -693.488869 where: bonds (distance) C4'-P energy: -129.516 bonds (distance) P-C4' energy: -142.355 flat angles C4'-P-C4' energy: -145.985 flat angles P-C4'-P energy: -86.527 tors. eta vs tors. theta energy: -189.106 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2162.931853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.931853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.560307 (E_RNA) where: Base-Base interactions energy: -1484.615 where: short stacking energy: -616.539 Base-Backbone interact. energy: 0.565 local terms energy: -681.510363 where: bonds (distance) C4'-P energy: -120.840 bonds (distance) P-C4' energy: -142.701 flat angles C4'-P-C4' energy: -146.137 flat angles P-C4'-P energy: -93.142 tors. eta vs tors. theta energy: -178.690 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1917.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.101832 (E_RNA) where: Base-Base interactions energy: -1262.331 where: short stacking energy: -555.644 Base-Backbone interact. energy: -2.580 local terms energy: -665.191028 where: bonds (distance) C4'-P energy: -121.170 bonds (distance) P-C4' energy: -136.135 flat angles C4'-P-C4' energy: -149.862 flat angles P-C4'-P energy: -88.756 tors. eta vs tors. theta energy: -169.267 Dist. restrs. and SS energy: 12.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1776.329698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.329698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.338167 (E_RNA) where: Base-Base interactions energy: -1169.131 where: short stacking energy: -516.642 Base-Backbone interact. energy: 5.006 local terms energy: -615.213557 where: bonds (distance) C4'-P energy: -111.397 bonds (distance) P-C4' energy: -115.060 flat angles C4'-P-C4' energy: -141.585 flat angles P-C4'-P energy: -95.175 tors. eta vs tors. theta energy: -151.997 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1559.136947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.136947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.323330 (E_RNA) where: Base-Base interactions energy: -1021.594 where: short stacking energy: -463.368 Base-Backbone interact. energy: 1.470 local terms energy: -541.199917 where: bonds (distance) C4'-P energy: -112.620 bonds (distance) P-C4' energy: -124.322 flat angles C4'-P-C4' energy: -117.129 flat angles P-C4'-P energy: -79.174 tors. eta vs tors. theta energy: -107.954 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1415.601256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.601256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.595407 (E_RNA) where: Base-Base interactions energy: -897.350 where: short stacking energy: -382.969 Base-Backbone interact. energy: -0.816 local terms energy: -525.428640 where: bonds (distance) C4'-P energy: -121.987 bonds (distance) P-C4' energy: -123.587 flat angles C4'-P-C4' energy: -130.594 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -84.350 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1409.090904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.090904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.326319 (E_RNA) where: Base-Base interactions energy: -892.364 where: short stacking energy: -375.753 Base-Backbone interact. energy: -0.299 local terms energy: -526.663212 where: bonds (distance) C4'-P energy: -129.626 bonds (distance) P-C4' energy: -113.641 flat angles C4'-P-C4' energy: -130.693 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -87.451 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1237.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.415211 (E_RNA) where: Base-Base interactions energy: -783.748 where: short stacking energy: -330.866 Base-Backbone interact. energy: 6.204 local terms energy: -474.871805 where: bonds (distance) C4'-P energy: -103.765 bonds (distance) P-C4' energy: -125.733 flat angles C4'-P-C4' energy: -111.003 flat angles P-C4'-P energy: -66.673 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: 15.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2462.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.990283 (E_RNA) where: Base-Base interactions energy: -1689.411 where: short stacking energy: -704.521 Base-Backbone interact. energy: -9.136 local terms energy: -765.443735 where: bonds (distance) C4'-P energy: -135.879 bonds (distance) P-C4' energy: -133.768 flat angles C4'-P-C4' energy: -164.294 flat angles P-C4'-P energy: -105.037 tors. eta vs tors. theta energy: -226.466 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2322.296473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.296473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.228495 (E_RNA) where: Base-Base interactions energy: -1601.567 where: short stacking energy: -651.144 Base-Backbone interact. energy: -2.762 local terms energy: -721.899341 where: bonds (distance) C4'-P energy: -133.454 bonds (distance) P-C4' energy: -133.343 flat angles C4'-P-C4' energy: -157.829 flat angles P-C4'-P energy: -92.389 tors. eta vs tors. theta energy: -204.884 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2196.770915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.770915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.548299 (E_RNA) where: Base-Base interactions energy: -1464.987 where: short stacking energy: -610.879 Base-Backbone interact. energy: -4.610 local terms energy: -728.951238 where: bonds (distance) C4'-P energy: -145.903 bonds (distance) P-C4' energy: -149.922 flat angles C4'-P-C4' energy: -150.158 flat angles P-C4'-P energy: -100.860 tors. eta vs tors. theta energy: -182.108 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2133.333786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.333786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.555817 (E_RNA) where: Base-Base interactions energy: -1444.706 where: short stacking energy: -604.333 Base-Backbone interact. energy: -1.577 local terms energy: -691.272720 where: bonds (distance) C4'-P energy: -127.564 bonds (distance) P-C4' energy: -141.627 flat angles C4'-P-C4' energy: -153.259 flat angles P-C4'-P energy: -91.409 tors. eta vs tors. theta energy: -177.413 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1907.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.972295 (E_RNA) where: Base-Base interactions energy: -1270.977 where: short stacking energy: -561.205 Base-Backbone interact. energy: -2.263 local terms energy: -643.732398 where: bonds (distance) C4'-P energy: -115.613 bonds (distance) P-C4' energy: -137.744 flat angles C4'-P-C4' energy: -138.325 flat angles P-C4'-P energy: -87.282 tors. eta vs tors. theta energy: -164.768 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1757.008855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.008855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.746596 (E_RNA) where: Base-Base interactions energy: -1156.713 where: short stacking energy: -499.430 Base-Backbone interact. energy: -2.940 local terms energy: -600.093446 where: bonds (distance) C4'-P energy: -116.124 bonds (distance) P-C4' energy: -119.834 flat angles C4'-P-C4' energy: -133.253 flat angles P-C4'-P energy: -87.908 tors. eta vs tors. theta energy: -142.975 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1524.005968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.005968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.876532 (E_RNA) where: Base-Base interactions energy: -941.148 where: short stacking energy: -428.523 Base-Backbone interact. energy: -0.709 local terms energy: -588.018892 where: bonds (distance) C4'-P energy: -109.604 bonds (distance) P-C4' energy: -135.819 flat angles C4'-P-C4' energy: -135.848 flat angles P-C4'-P energy: -96.706 tors. eta vs tors. theta energy: -110.043 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1423.743153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.743153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.640620 (E_RNA) where: Base-Base interactions energy: -918.318 where: short stacking energy: -376.507 Base-Backbone interact. energy: -0.792 local terms energy: -514.530562 where: bonds (distance) C4'-P energy: -104.551 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -120.048 flat angles P-C4'-P energy: -69.323 tors. eta vs tors. theta energy: -87.276 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1431.800926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.800926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.024453 (E_RNA) where: Base-Base interactions energy: -939.535 where: short stacking energy: -393.853 Base-Backbone interact. energy: 5.100 local terms energy: -507.589153 where: bonds (distance) C4'-P energy: -108.112 bonds (distance) P-C4' energy: -126.986 flat angles C4'-P-C4' energy: -107.615 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1263.980962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.980962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.004113 (E_RNA) where: Base-Base interactions energy: -824.019 where: short stacking energy: -345.101 Base-Backbone interact. energy: 0.061 local terms energy: -452.046330 where: bonds (distance) C4'-P energy: -104.287 bonds (distance) P-C4' energy: -103.158 flat angles C4'-P-C4' energy: -105.632 flat angles P-C4'-P energy: -65.970 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2444.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.737257 (E_RNA) where: Base-Base interactions energy: -1694.281 where: short stacking energy: -702.591 Base-Backbone interact. energy: -1.969 local terms energy: -751.486591 where: bonds (distance) C4'-P energy: -141.237 bonds (distance) P-C4' energy: -128.685 flat angles C4'-P-C4' energy: -155.119 flat angles P-C4'-P energy: -105.241 tors. eta vs tors. theta energy: -221.205 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2326.710185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.710185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.285446 (E_RNA) where: Base-Base interactions energy: -1605.895 where: short stacking energy: -657.900 Base-Backbone interact. energy: 1.621 local terms energy: -726.011118 where: bonds (distance) C4'-P energy: -132.395 bonds (distance) P-C4' energy: -124.273 flat angles C4'-P-C4' energy: -158.881 flat angles P-C4'-P energy: -110.518 tors. eta vs tors. theta energy: -199.944 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2241.289369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.289369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.663231 (E_RNA) where: Base-Base interactions energy: -1520.586 where: short stacking energy: -648.336 Base-Backbone interact. energy: -4.426 local terms energy: -717.650978 where: bonds (distance) C4'-P energy: -124.129 bonds (distance) P-C4' energy: -137.896 flat angles C4'-P-C4' energy: -163.484 flat angles P-C4'-P energy: -98.601 tors. eta vs tors. theta energy: -193.540 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2090.097168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.146528 (E_RNA) where: Base-Base interactions energy: -1427.739 where: short stacking energy: -598.942 Base-Backbone interact. energy: 0.719 local terms energy: -667.126531 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -112.301 flat angles C4'-P-C4' energy: -157.126 flat angles P-C4'-P energy: -85.123 tors. eta vs tors. theta energy: -179.126 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1912.269728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.269728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.108867 (E_RNA) where: Base-Base interactions energy: -1237.185 where: short stacking energy: -549.983 Base-Backbone interact. energy: -3.188 local terms energy: -681.736476 where: bonds (distance) C4'-P energy: -137.342 bonds (distance) P-C4' energy: -129.665 flat angles C4'-P-C4' energy: -158.207 flat angles P-C4'-P energy: -90.415 tors. eta vs tors. theta energy: -166.107 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1782.038252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.038252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.505830 (E_RNA) where: Base-Base interactions energy: -1169.744 where: short stacking energy: -473.256 Base-Backbone interact. energy: -0.929 local terms energy: -615.833523 where: bonds (distance) C4'-P energy: -135.223 bonds (distance) P-C4' energy: -135.118 flat angles C4'-P-C4' energy: -137.849 flat angles P-C4'-P energy: -73.226 tors. eta vs tors. theta energy: -134.417 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1579.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.032456 (E_RNA) where: Base-Base interactions energy: -1005.669 where: short stacking energy: -428.638 Base-Backbone interact. energy: -3.380 local terms energy: -572.983708 where: bonds (distance) C4'-P energy: -116.435 bonds (distance) P-C4' energy: -124.490 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -94.215 tors. eta vs tors. theta energy: -114.002 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1463.605236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.605236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.488171 (E_RNA) where: Base-Base interactions energy: -971.693 where: short stacking energy: -420.790 Base-Backbone interact. energy: -0.830 local terms energy: -493.965294 where: bonds (distance) C4'-P energy: -105.593 bonds (distance) P-C4' energy: -121.583 flat angles C4'-P-C4' energy: -107.791 flat angles P-C4'-P energy: -69.203 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1435.582038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.582038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.975861 (E_RNA) where: Base-Base interactions energy: -933.620 where: short stacking energy: -406.218 Base-Backbone interact. energy: 0.942 local terms energy: -512.298610 where: bonds (distance) C4'-P energy: -128.521 bonds (distance) P-C4' energy: -123.695 flat angles C4'-P-C4' energy: -106.795 flat angles P-C4'-P energy: -70.940 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1278.418584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.418584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.200304 (E_RNA) where: Base-Base interactions energy: -830.452 where: short stacking energy: -342.200 Base-Backbone interact. energy: 3.167 local terms energy: -454.914833 where: bonds (distance) C4'-P energy: -104.187 bonds (distance) P-C4' energy: -127.136 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2443.494235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.494235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.026851 (E_RNA) where: Base-Base interactions energy: -1675.122 where: short stacking energy: -695.966 Base-Backbone interact. energy: -1.003 local terms energy: -768.902145 where: bonds (distance) C4'-P energy: -144.587 bonds (distance) P-C4' energy: -145.300 flat angles C4'-P-C4' energy: -156.476 flat angles P-C4'-P energy: -98.681 tors. eta vs tors. theta energy: -223.858 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2337.054491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.054491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.222018 (E_RNA) where: Base-Base interactions energy: -1581.824 where: short stacking energy: -660.195 Base-Backbone interact. energy: -4.716 local terms energy: -752.681851 where: bonds (distance) C4'-P energy: -147.981 bonds (distance) P-C4' energy: -134.843 flat angles C4'-P-C4' energy: -163.719 flat angles P-C4'-P energy: -103.159 tors. eta vs tors. theta energy: -202.980 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2217.134666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.134666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.640270 (E_RNA) where: Base-Base interactions energy: -1499.934 where: short stacking energy: -625.336 Base-Backbone interact. energy: -1.132 local terms energy: -718.573638 where: bonds (distance) C4'-P energy: -140.086 bonds (distance) P-C4' energy: -150.907 flat angles C4'-P-C4' energy: -148.712 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -173.279 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2082.059309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.059309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.399958 (E_RNA) where: Base-Base interactions energy: -1430.522 where: short stacking energy: -577.656 Base-Backbone interact. energy: -2.169 local terms energy: -654.709082 where: bonds (distance) C4'-P energy: -131.148 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -139.650 flat angles P-C4'-P energy: -83.741 tors. eta vs tors. theta energy: -169.076 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1965.448576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.448576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.071423 (E_RNA) where: Base-Base interactions energy: -1317.367 where: short stacking energy: -567.959 Base-Backbone interact. energy: -0.423 local terms energy: -654.281783 where: bonds (distance) C4'-P energy: -142.601 bonds (distance) P-C4' energy: -109.420 flat angles C4'-P-C4' energy: -142.825 flat angles P-C4'-P energy: -92.768 tors. eta vs tors. theta energy: -166.668 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1747.665887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.398229 (E_RNA) where: Base-Base interactions energy: -1185.701 where: short stacking energy: -499.706 Base-Backbone interact. energy: -0.677 local terms energy: -565.019464 where: bonds (distance) C4'-P energy: -106.905 bonds (distance) P-C4' energy: -118.639 flat angles C4'-P-C4' energy: -136.094 flat angles P-C4'-P energy: -80.457 tors. eta vs tors. theta energy: -122.924 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1609.649644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.649644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.947560 (E_RNA) where: Base-Base interactions energy: -1062.875 where: short stacking energy: -443.607 Base-Backbone interact. energy: 4.241 local terms energy: -554.313843 where: bonds (distance) C4'-P energy: -122.787 bonds (distance) P-C4' energy: -118.781 flat angles C4'-P-C4' energy: -121.368 flat angles P-C4'-P energy: -69.171 tors. eta vs tors. theta energy: -122.205 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1498.302961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.302961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.549666 (E_RNA) where: Base-Base interactions energy: -976.035 where: short stacking energy: -425.425 Base-Backbone interact. energy: 0.446 local terms energy: -525.960929 where: bonds (distance) C4'-P energy: -110.192 bonds (distance) P-C4' energy: -126.702 flat angles C4'-P-C4' energy: -110.592 flat angles P-C4'-P energy: -76.357 tors. eta vs tors. theta energy: -102.117 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1397.869970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.869970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.795125 (E_RNA) where: Base-Base interactions energy: -910.282 where: short stacking energy: -377.338 Base-Backbone interact. energy: 0.049 local terms energy: -504.562105 where: bonds (distance) C4'-P energy: -97.403 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -125.891 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -105.682 Dist. restrs. and SS energy: 16.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1268.643291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.643291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.595637 (E_RNA) where: Base-Base interactions energy: -817.337 where: short stacking energy: -342.870 Base-Backbone interact. energy: -4.343 local terms energy: -458.915503 where: bonds (distance) C4'-P energy: -111.398 bonds (distance) P-C4' energy: -121.524 flat angles C4'-P-C4' energy: -113.226 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2443.950009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.950009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.659874 (E_RNA) where: Base-Base interactions energy: -1689.313 where: short stacking energy: -676.865 Base-Backbone interact. energy: -6.703 local terms energy: -749.644135 where: bonds (distance) C4'-P energy: -130.089 bonds (distance) P-C4' energy: -156.597 flat angles C4'-P-C4' energy: -150.387 flat angles P-C4'-P energy: -102.959 tors. eta vs tors. theta energy: -209.611 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2364.926701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.926701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.551692 (E_RNA) where: Base-Base interactions energy: -1619.866 where: short stacking energy: -673.189 Base-Backbone interact. energy: 0.871 local terms energy: -747.556200 where: bonds (distance) C4'-P energy: -127.757 bonds (distance) P-C4' energy: -136.054 flat angles C4'-P-C4' energy: -155.718 flat angles P-C4'-P energy: -108.575 tors. eta vs tors. theta energy: -219.452 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2207.489357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.489357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.799657 (E_RNA) where: Base-Base interactions energy: -1488.563 where: short stacking energy: -624.432 Base-Backbone interact. energy: -2.814 local terms energy: -717.422574 where: bonds (distance) C4'-P energy: -131.111 bonds (distance) P-C4' energy: -131.776 flat angles C4'-P-C4' energy: -151.719 flat angles P-C4'-P energy: -106.143 tors. eta vs tors. theta energy: -196.674 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2054.569465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.569465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.106896 (E_RNA) where: Base-Base interactions energy: -1383.051 where: short stacking energy: -582.985 Base-Backbone interact. energy: -2.680 local terms energy: -675.376400 where: bonds (distance) C4'-P energy: -130.405 bonds (distance) P-C4' energy: -118.448 flat angles C4'-P-C4' energy: -154.364 flat angles P-C4'-P energy: -98.003 tors. eta vs tors. theta energy: -174.158 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1963.749680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.749680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.622945 (E_RNA) where: Base-Base interactions energy: -1313.415 where: short stacking energy: -570.677 Base-Backbone interact. energy: -1.172 local terms energy: -655.036223 where: bonds (distance) C4'-P energy: -120.393 bonds (distance) P-C4' energy: -120.498 flat angles C4'-P-C4' energy: -134.538 flat angles P-C4'-P energy: -104.284 tors. eta vs tors. theta energy: -175.323 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1767.597168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.597168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.885409 (E_RNA) where: Base-Base interactions energy: -1174.437 where: short stacking energy: -506.561 Base-Backbone interact. energy: -2.481 local terms energy: -592.967365 where: bonds (distance) C4'-P energy: -126.481 bonds (distance) P-C4' energy: -131.467 flat angles C4'-P-C4' energy: -126.057 flat angles P-C4'-P energy: -78.654 tors. eta vs tors. theta energy: -130.309 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1574.199794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.199794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.754369 (E_RNA) where: Base-Base interactions energy: -1067.975 where: short stacking energy: -467.283 Base-Backbone interact. energy: 2.683 local terms energy: -518.461943 where: bonds (distance) C4'-P energy: -99.670 bonds (distance) P-C4' energy: -101.416 flat angles C4'-P-C4' energy: -124.995 flat angles P-C4'-P energy: -73.508 tors. eta vs tors. theta energy: -118.874 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1490.822656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.822656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.395107 (E_RNA) where: Base-Base interactions energy: -948.211 where: short stacking energy: -402.023 Base-Backbone interact. energy: 2.746 local terms energy: -546.930606 where: bonds (distance) C4'-P energy: -111.264 bonds (distance) P-C4' energy: -124.706 flat angles C4'-P-C4' energy: -121.537 flat angles P-C4'-P energy: -90.952 tors. eta vs tors. theta energy: -98.471 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1410.412499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.412499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.184769 (E_RNA) where: Base-Base interactions energy: -933.560 where: short stacking energy: -408.466 Base-Backbone interact. energy: -4.661 local terms energy: -484.963047 where: bonds (distance) C4'-P energy: -90.868 bonds (distance) P-C4' energy: -121.051 flat angles C4'-P-C4' energy: -107.686 flat angles P-C4'-P energy: -68.443 tors. eta vs tors. theta energy: -96.916 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1264.334838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.334838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.771103 (E_RNA) where: Base-Base interactions energy: -829.015 where: short stacking energy: -357.369 Base-Backbone interact. energy: 4.504 local terms energy: -450.260702 where: bonds (distance) C4'-P energy: -100.361 bonds (distance) P-C4' energy: -109.899 flat angles C4'-P-C4' energy: -104.036 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2449.889239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.889239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.333662 (E_RNA) where: Base-Base interactions energy: -1685.546 where: short stacking energy: -685.876 Base-Backbone interact. energy: -5.232 local terms energy: -760.556053 where: bonds (distance) C4'-P energy: -141.770 bonds (distance) P-C4' energy: -131.704 flat angles C4'-P-C4' energy: -151.289 flat angles P-C4'-P energy: -106.582 tors. eta vs tors. theta energy: -229.211 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2380.565117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.565117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.440198 (E_RNA) where: Base-Base interactions energy: -1632.715 where: short stacking energy: -724.016 Base-Backbone interact. energy: -1.604 local terms energy: -750.120829 where: bonds (distance) C4'-P energy: -132.773 bonds (distance) P-C4' energy: -132.491 flat angles C4'-P-C4' energy: -159.595 flat angles P-C4'-P energy: -105.979 tors. eta vs tors. theta energy: -219.283 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2206.016957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.016957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.933438 (E_RNA) where: Base-Base interactions energy: -1480.202 where: short stacking energy: -604.297 Base-Backbone interact. energy: -1.325 local terms energy: -726.406413 where: bonds (distance) C4'-P energy: -126.314 bonds (distance) P-C4' energy: -149.717 flat angles C4'-P-C4' energy: -152.594 flat angles P-C4'-P energy: -104.106 tors. eta vs tors. theta energy: -193.676 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2038.153961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.153961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.444861 (E_RNA) where: Base-Base interactions energy: -1372.719 where: short stacking energy: -560.462 Base-Backbone interact. energy: -3.962 local terms energy: -665.764150 where: bonds (distance) C4'-P energy: -131.761 bonds (distance) P-C4' energy: -135.502 flat angles C4'-P-C4' energy: -131.103 flat angles P-C4'-P energy: -104.609 tors. eta vs tors. theta energy: -162.790 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1950.320121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.320121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.230984 (E_RNA) where: Base-Base interactions energy: -1318.630 where: short stacking energy: -559.218 Base-Backbone interact. energy: 2.930 local terms energy: -642.531872 where: bonds (distance) C4'-P energy: -117.691 bonds (distance) P-C4' energy: -119.547 flat angles C4'-P-C4' energy: -151.074 flat angles P-C4'-P energy: -87.829 tors. eta vs tors. theta energy: -166.390 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1724.535973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.535973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.293260 (E_RNA) where: Base-Base interactions energy: -1120.851 where: short stacking energy: -477.050 Base-Backbone interact. energy: 0.948 local terms energy: -606.390659 where: bonds (distance) C4'-P energy: -126.981 bonds (distance) P-C4' energy: -134.847 flat angles C4'-P-C4' energy: -123.798 flat angles P-C4'-P energy: -97.644 tors. eta vs tors. theta energy: -123.121 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1544.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.571543 (E_RNA) where: Base-Base interactions energy: -1011.821 where: short stacking energy: -445.891 Base-Backbone interact. energy: -1.382 local terms energy: -535.368749 where: bonds (distance) C4'-P energy: -122.569 bonds (distance) P-C4' energy: -122.093 flat angles C4'-P-C4' energy: -111.581 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -100.132 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1542.957010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.957010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.271005 (E_RNA) where: Base-Base interactions energy: -995.540 where: short stacking energy: -430.458 Base-Backbone interact. energy: -1.684 local terms energy: -548.047309 where: bonds (distance) C4'-P energy: -114.064 bonds (distance) P-C4' energy: -125.266 flat angles C4'-P-C4' energy: -115.307 flat angles P-C4'-P energy: -81.828 tors. eta vs tors. theta energy: -111.582 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1430.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.710522 (E_RNA) where: Base-Base interactions energy: -966.838 where: short stacking energy: -395.675 Base-Backbone interact. energy: 1.087 local terms energy: -467.960316 where: bonds (distance) C4'-P energy: -101.702 bonds (distance) P-C4' energy: -110.003 flat angles C4'-P-C4' energy: -118.569 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1281.026622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.026622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.593389 (E_RNA) where: Base-Base interactions energy: -844.480 where: short stacking energy: -353.658 Base-Backbone interact. energy: -0.120 local terms energy: -450.993647 where: bonds (distance) C4'-P energy: -112.324 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -112.010 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 14.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2479.983727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.983727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.997107 (E_RNA) where: Base-Base interactions energy: -1713.723 where: short stacking energy: -721.664 Base-Backbone interact. energy: -2.801 local terms energy: -765.472865 where: bonds (distance) C4'-P energy: -147.155 bonds (distance) P-C4' energy: -131.392 flat angles C4'-P-C4' energy: -155.014 flat angles P-C4'-P energy: -105.668 tors. eta vs tors. theta energy: -226.244 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2372.332598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.332598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.916565 (E_RNA) where: Base-Base interactions energy: -1623.109 where: short stacking energy: -661.699 Base-Backbone interact. energy: -2.662 local terms energy: -750.145023 where: bonds (distance) C4'-P energy: -138.862 bonds (distance) P-C4' energy: -137.822 flat angles C4'-P-C4' energy: -157.235 flat angles P-C4'-P energy: -102.940 tors. eta vs tors. theta energy: -213.285 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2234.689244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.689244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.041803 (E_RNA) where: Base-Base interactions energy: -1523.126 where: short stacking energy: -641.713 Base-Backbone interact. energy: -1.638 local terms energy: -711.277297 where: bonds (distance) C4'-P energy: -125.042 bonds (distance) P-C4' energy: -131.990 flat angles C4'-P-C4' energy: -150.571 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -207.031 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2053.381183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.381183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.145694 (E_RNA) where: Base-Base interactions energy: -1380.735 where: short stacking energy: -557.749 Base-Backbone interact. energy: -3.832 local terms energy: -673.578442 where: bonds (distance) C4'-P energy: -123.297 bonds (distance) P-C4' energy: -127.460 flat angles C4'-P-C4' energy: -150.579 flat angles P-C4'-P energy: -102.587 tors. eta vs tors. theta energy: -169.656 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1932.227940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.227940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.756100 (E_RNA) where: Base-Base interactions energy: -1300.591 where: short stacking energy: -574.077 Base-Backbone interact. energy: -4.370 local terms energy: -637.795435 where: bonds (distance) C4'-P energy: -120.148 bonds (distance) P-C4' energy: -109.519 flat angles C4'-P-C4' energy: -140.047 flat angles P-C4'-P energy: -96.358 tors. eta vs tors. theta energy: -171.722 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1763.057968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.057968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.313412 (E_RNA) where: Base-Base interactions energy: -1198.834 where: short stacking energy: -494.543 Base-Backbone interact. energy: -4.690 local terms energy: -560.789440 where: bonds (distance) C4'-P energy: -107.289 bonds (distance) P-C4' energy: -123.975 flat angles C4'-P-C4' energy: -126.811 flat angles P-C4'-P energy: -80.230 tors. eta vs tors. theta energy: -122.485 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1576.845539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.845539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.530829 (E_RNA) where: Base-Base interactions energy: -1020.673 where: short stacking energy: -432.794 Base-Backbone interact. energy: -0.284 local terms energy: -557.573824 where: bonds (distance) C4'-P energy: -117.239 bonds (distance) P-C4' energy: -120.912 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -85.432 tors. eta vs tors. theta energy: -115.816 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1510.761903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.761903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.695691 (E_RNA) where: Base-Base interactions energy: -980.787 where: short stacking energy: -438.090 Base-Backbone interact. energy: -1.489 local terms energy: -531.420014 where: bonds (distance) C4'-P energy: -102.331 bonds (distance) P-C4' energy: -122.178 flat angles C4'-P-C4' energy: -123.504 flat angles P-C4'-P energy: -74.961 tors. eta vs tors. theta energy: -108.446 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1430.514201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.514201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.781424 (E_RNA) where: Base-Base interactions energy: -929.591 where: short stacking energy: -388.169 Base-Backbone interact. energy: -2.927 local terms energy: -503.264222 where: bonds (distance) C4'-P energy: -110.404 bonds (distance) P-C4' energy: -107.331 flat angles C4'-P-C4' energy: -128.511 flat angles P-C4'-P energy: -76.036 tors. eta vs tors. theta energy: -80.982 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1287.992369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.992369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.751142 (E_RNA) where: Base-Base interactions energy: -834.130 where: short stacking energy: -353.928 Base-Backbone interact. energy: -0.773 local terms energy: -459.847914 where: bonds (distance) C4'-P energy: -108.833 bonds (distance) P-C4' energy: -83.782 flat angles C4'-P-C4' energy: -113.249 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -87.225 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2462.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.405627 (E_RNA) where: Base-Base interactions energy: -1691.622 where: short stacking energy: -670.786 Base-Backbone interact. energy: -4.659 local terms energy: -768.124379 where: bonds (distance) C4'-P energy: -133.182 bonds (distance) P-C4' energy: -145.019 flat angles C4'-P-C4' energy: -159.103 flat angles P-C4'-P energy: -108.258 tors. eta vs tors. theta energy: -222.563 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2326.873700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.873700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.999160 (E_RNA) where: Base-Base interactions energy: -1572.888 where: short stacking energy: -652.038 Base-Backbone interact. energy: -0.810 local terms energy: -755.301475 where: bonds (distance) C4'-P energy: -139.572 bonds (distance) P-C4' energy: -145.687 flat angles C4'-P-C4' energy: -161.247 flat angles P-C4'-P energy: -99.753 tors. eta vs tors. theta energy: -209.043 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2213.815898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.815898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.367121 (E_RNA) where: Base-Base interactions energy: -1503.412 where: short stacking energy: -638.074 Base-Backbone interact. energy: -0.554 local terms energy: -712.401333 where: bonds (distance) C4'-P energy: -132.871 bonds (distance) P-C4' energy: -134.436 flat angles C4'-P-C4' energy: -157.113 flat angles P-C4'-P energy: -99.573 tors. eta vs tors. theta energy: -188.408 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2108.308075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.308075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.184043 (E_RNA) where: Base-Base interactions energy: -1411.800 where: short stacking energy: -610.470 Base-Backbone interact. energy: -2.717 local terms energy: -700.666670 where: bonds (distance) C4'-P energy: -143.210 bonds (distance) P-C4' energy: -135.398 flat angles C4'-P-C4' energy: -149.725 flat angles P-C4'-P energy: -93.834 tors. eta vs tors. theta energy: -178.501 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1911.505107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.505107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.145494 (E_RNA) where: Base-Base interactions energy: -1296.706 where: short stacking energy: -569.043 Base-Backbone interact. energy: -1.019 local terms energy: -620.419823 where: bonds (distance) C4'-P energy: -116.454 bonds (distance) P-C4' energy: -122.457 flat angles C4'-P-C4' energy: -144.928 flat angles P-C4'-P energy: -72.793 tors. eta vs tors. theta energy: -163.788 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1793.519675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.496957 (E_RNA) where: Base-Base interactions energy: -1216.280 where: short stacking energy: -507.324 Base-Backbone interact. energy: -4.016 local terms energy: -575.200560 where: bonds (distance) C4'-P energy: -124.567 bonds (distance) P-C4' energy: -129.150 flat angles C4'-P-C4' energy: -130.553 flat angles P-C4'-P energy: -80.476 tors. eta vs tors. theta energy: -110.455 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1564.981444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.981444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.033661 (E_RNA) where: Base-Base interactions energy: -1045.039 where: short stacking energy: -459.488 Base-Backbone interact. energy: 6.395 local terms energy: -530.389822 where: bonds (distance) C4'-P energy: -115.028 bonds (distance) P-C4' energy: -117.183 flat angles C4'-P-C4' energy: -104.383 flat angles P-C4'-P energy: -63.547 tors. eta vs tors. theta energy: -130.249 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1540.475152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.475152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.021522 (E_RNA) where: Base-Base interactions energy: -999.267 where: short stacking energy: -420.938 Base-Backbone interact. energy: 5.394 local terms energy: -549.149076 where: bonds (distance) C4'-P energy: -114.937 bonds (distance) P-C4' energy: -125.687 flat angles C4'-P-C4' energy: -124.819 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -127.619 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1433.059614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.059614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.228080 (E_RNA) where: Base-Base interactions energy: -939.909 where: short stacking energy: -412.510 Base-Backbone interact. energy: -0.563 local terms energy: -497.755957 where: bonds (distance) C4'-P energy: -97.055 bonds (distance) P-C4' energy: -99.407 flat angles C4'-P-C4' energy: -123.055 flat angles P-C4'-P energy: -71.172 tors. eta vs tors. theta energy: -107.067 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1320.938581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.938581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.841764 (E_RNA) where: Base-Base interactions energy: -836.313 where: short stacking energy: -332.784 Base-Backbone interact. energy: 5.839 local terms energy: -498.367712 where: bonds (distance) C4'-P energy: -116.199 bonds (distance) P-C4' energy: -124.331 flat angles C4'-P-C4' energy: -117.954 flat angles P-C4'-P energy: -66.337 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2430.302281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.302281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.262625 (E_RNA) where: Base-Base interactions energy: -1688.077 where: short stacking energy: -713.022 Base-Backbone interact. energy: 2.546 local terms energy: -746.730946 where: bonds (distance) C4'-P energy: -133.491 bonds (distance) P-C4' energy: -131.712 flat angles C4'-P-C4' energy: -158.138 flat angles P-C4'-P energy: -106.272 tors. eta vs tors. theta energy: -217.118 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2335.290655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.290655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.187573 (E_RNA) where: Base-Base interactions energy: -1588.727 where: short stacking energy: -662.734 Base-Backbone interact. energy: -1.459 local terms energy: -747.000933 where: bonds (distance) C4'-P energy: -128.072 bonds (distance) P-C4' energy: -144.558 flat angles C4'-P-C4' energy: -151.800 flat angles P-C4'-P energy: -112.027 tors. eta vs tors. theta energy: -210.544 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2220.201418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.201418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.962559 (E_RNA) where: Base-Base interactions energy: -1514.573 where: short stacking energy: -628.129 Base-Backbone interact. energy: -3.359 local terms energy: -704.031077 where: bonds (distance) C4'-P energy: -131.561 bonds (distance) P-C4' energy: -139.547 flat angles C4'-P-C4' energy: -154.583 flat angles P-C4'-P energy: -98.504 tors. eta vs tors. theta energy: -179.836 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2096.204777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.204777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.015463 (E_RNA) where: Base-Base interactions energy: -1414.033 where: short stacking energy: -593.494 Base-Backbone interact. energy: -2.406 local terms energy: -685.576585 where: bonds (distance) C4'-P energy: -133.723 bonds (distance) P-C4' energy: -137.960 flat angles C4'-P-C4' energy: -144.024 flat angles P-C4'-P energy: -80.016 tors. eta vs tors. theta energy: -189.853 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1976.026328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.026328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.030172 (E_RNA) where: Base-Base interactions energy: -1328.216 where: short stacking energy: -597.115 Base-Backbone interact. energy: -3.294 local terms energy: -653.519745 where: bonds (distance) C4'-P energy: -110.032 bonds (distance) P-C4' energy: -130.135 flat angles C4'-P-C4' energy: -142.181 flat angles P-C4'-P energy: -96.748 tors. eta vs tors. theta energy: -174.424 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1884.085438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.085438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.489491 (E_RNA) where: Base-Base interactions energy: -1283.335 where: short stacking energy: -533.842 Base-Backbone interact. energy: -1.578 local terms energy: -601.576157 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -128.140 flat angles C4'-P-C4' energy: -136.031 flat angles P-C4'-P energy: -87.155 tors. eta vs tors. theta energy: -139.575 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1632.607456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.607456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.028103 (E_RNA) where: Base-Base interactions energy: -1037.417 where: short stacking energy: -464.465 Base-Backbone interact. energy: -5.373 local terms energy: -593.238947 where: bonds (distance) C4'-P energy: -125.624 bonds (distance) P-C4' energy: -126.748 flat angles C4'-P-C4' energy: -128.851 flat angles P-C4'-P energy: -89.071 tors. eta vs tors. theta energy: -122.945 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1548.519736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.519736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.686452 (E_RNA) where: Base-Base interactions energy: -1025.251 where: short stacking energy: -444.612 Base-Backbone interact. energy: 1.412 local terms energy: -533.847238 where: bonds (distance) C4'-P energy: -112.203 bonds (distance) P-C4' energy: -130.635 flat angles C4'-P-C4' energy: -116.875 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -114.884 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1479.147210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.147210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.787737 (E_RNA) where: Base-Base interactions energy: -956.225 where: short stacking energy: -393.252 Base-Backbone interact. energy: -3.346 local terms energy: -524.216390 where: bonds (distance) C4'-P energy: -123.283 bonds (distance) P-C4' energy: -113.527 flat angles C4'-P-C4' energy: -116.624 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -98.051 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1324.094266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.094266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.733555 (E_RNA) where: Base-Base interactions energy: -858.518 where: short stacking energy: -360.175 Base-Backbone interact. energy: -2.010 local terms energy: -474.205506 where: bonds (distance) C4'-P energy: -98.848 bonds (distance) P-C4' energy: -130.039 flat angles C4'-P-C4' energy: -114.144 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2440.832492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.832492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.219459 (E_RNA) where: Base-Base interactions energy: -1681.913 where: short stacking energy: -693.140 Base-Backbone interact. energy: -8.259 local terms energy: -753.047424 where: bonds (distance) C4'-P energy: -125.815 bonds (distance) P-C4' energy: -148.434 flat angles C4'-P-C4' energy: -154.872 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -226.363 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2354.806209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.806209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.430035 (E_RNA) where: Base-Base interactions energy: -1635.457 where: short stacking energy: -674.815 Base-Backbone interact. energy: 3.805 local terms energy: -724.777496 where: bonds (distance) C4'-P energy: -135.591 bonds (distance) P-C4' energy: -146.014 flat angles C4'-P-C4' energy: -143.012 flat angles P-C4'-P energy: -94.332 tors. eta vs tors. theta energy: -205.829 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2246.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.680456 (E_RNA) where: Base-Base interactions energy: -1530.802 where: short stacking energy: -650.691 Base-Backbone interact. energy: -4.696 local terms energy: -712.183344 where: bonds (distance) C4'-P energy: -132.874 bonds (distance) P-C4' energy: -140.364 flat angles C4'-P-C4' energy: -148.207 flat angles P-C4'-P energy: -90.406 tors. eta vs tors. theta energy: -200.332 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2057.737628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.737628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.673245 (E_RNA) where: Base-Base interactions energy: -1401.056 where: short stacking energy: -602.088 Base-Backbone interact. energy: -3.331 local terms energy: -659.285881 where: bonds (distance) C4'-P energy: -129.041 bonds (distance) P-C4' energy: -114.380 flat angles C4'-P-C4' energy: -148.634 flat angles P-C4'-P energy: -89.680 tors. eta vs tors. theta energy: -177.552 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1932.893458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.893458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.095486 (E_RNA) where: Base-Base interactions energy: -1278.879 where: short stacking energy: -549.656 Base-Backbone interact. energy: -2.788 local terms energy: -659.428367 where: bonds (distance) C4'-P energy: -108.155 bonds (distance) P-C4' energy: -144.950 flat angles C4'-P-C4' energy: -144.573 flat angles P-C4'-P energy: -90.178 tors. eta vs tors. theta energy: -171.571 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1825.888301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.888301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.344982 (E_RNA) where: Base-Base interactions energy: -1222.780 where: short stacking energy: -509.482 Base-Backbone interact. energy: -0.499 local terms energy: -605.066152 where: bonds (distance) C4'-P energy: -115.437 bonds (distance) P-C4' energy: -117.574 flat angles C4'-P-C4' energy: -146.407 flat angles P-C4'-P energy: -85.988 tors. eta vs tors. theta energy: -139.659 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1581.574368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.574368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.551008 (E_RNA) where: Base-Base interactions energy: -1019.758 where: short stacking energy: -443.837 Base-Backbone interact. energy: -3.030 local terms energy: -562.763301 where: bonds (distance) C4'-P energy: -117.565 bonds (distance) P-C4' energy: -127.603 flat angles C4'-P-C4' energy: -132.656 flat angles P-C4'-P energy: -73.744 tors. eta vs tors. theta energy: -111.195 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1498.743598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.743598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.481430 (E_RNA) where: Base-Base interactions energy: -971.231 where: short stacking energy: -400.708 Base-Backbone interact. energy: 0.345 local terms energy: -531.595575 where: bonds (distance) C4'-P energy: -108.665 bonds (distance) P-C4' energy: -112.029 flat angles C4'-P-C4' energy: -124.696 flat angles P-C4'-P energy: -82.159 tors. eta vs tors. theta energy: -104.046 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1442.252910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.252910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.591164 (E_RNA) where: Base-Base interactions energy: -937.015 where: short stacking energy: -415.315 Base-Backbone interact. energy: 0.114 local terms energy: -511.690681 where: bonds (distance) C4'-P energy: -110.053 bonds (distance) P-C4' energy: -109.467 flat angles C4'-P-C4' energy: -143.553 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -97.699 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1278.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.801978 (E_RNA) where: Base-Base interactions energy: -830.653 where: short stacking energy: -337.363 Base-Backbone interact. energy: 7.727 local terms energy: -467.875339 where: bonds (distance) C4'-P energy: -118.748 bonds (distance) P-C4' energy: -120.170 flat angles C4'-P-C4' energy: -116.759 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 12.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2453.312612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.312612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.564702 (E_RNA) where: Base-Base interactions energy: -1690.308 where: short stacking energy: -706.083 Base-Backbone interact. energy: -5.685 local terms energy: -758.571783 where: bonds (distance) C4'-P energy: -145.334 bonds (distance) P-C4' energy: -143.245 flat angles C4'-P-C4' energy: -143.520 flat angles P-C4'-P energy: -96.641 tors. eta vs tors. theta energy: -229.831 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2333.689574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.689574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.536187 (E_RNA) where: Base-Base interactions energy: -1577.353 where: short stacking energy: -685.020 Base-Backbone interact. energy: 0.317 local terms energy: -758.500718 where: bonds (distance) C4'-P energy: -132.533 bonds (distance) P-C4' energy: -142.160 flat angles C4'-P-C4' energy: -147.849 flat angles P-C4'-P energy: -121.640 tors. eta vs tors. theta energy: -214.317 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2231.030593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.030593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.689036 (E_RNA) where: Base-Base interactions energy: -1535.906 where: short stacking energy: -654.471 Base-Backbone interact. energy: -1.666 local terms energy: -695.117600 where: bonds (distance) C4'-P energy: -130.197 bonds (distance) P-C4' energy: -132.526 flat angles C4'-P-C4' energy: -147.392 flat angles P-C4'-P energy: -96.216 tors. eta vs tors. theta energy: -188.787 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2051.295334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.295334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.744829 (E_RNA) where: Base-Base interactions energy: -1396.205 where: short stacking energy: -584.015 Base-Backbone interact. energy: 2.183 local terms energy: -663.722821 where: bonds (distance) C4'-P energy: -117.056 bonds (distance) P-C4' energy: -139.556 flat angles C4'-P-C4' energy: -136.592 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -175.861 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1951.326783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.326783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.107106 (E_RNA) where: Base-Base interactions energy: -1305.813 where: short stacking energy: -573.617 Base-Backbone interact. energy: -2.628 local terms energy: -652.666459 where: bonds (distance) C4'-P energy: -112.029 bonds (distance) P-C4' energy: -130.503 flat angles C4'-P-C4' energy: -135.232 flat angles P-C4'-P energy: -94.155 tors. eta vs tors. theta energy: -180.748 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1860.218266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.218266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.722506 (E_RNA) where: Base-Base interactions energy: -1216.532 where: short stacking energy: -550.982 Base-Backbone interact. energy: -0.135 local terms energy: -645.054850 where: bonds (distance) C4'-P energy: -114.767 bonds (distance) P-C4' energy: -123.960 flat angles C4'-P-C4' energy: -152.187 flat angles P-C4'-P energy: -93.011 tors. eta vs tors. theta energy: -161.130 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1562.060937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.060937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.883472 (E_RNA) where: Base-Base interactions energy: -1007.671 where: short stacking energy: -451.671 Base-Backbone interact. energy: -2.557 local terms energy: -557.655352 where: bonds (distance) C4'-P energy: -111.014 bonds (distance) P-C4' energy: -121.764 flat angles C4'-P-C4' energy: -138.173 flat angles P-C4'-P energy: -72.171 tors. eta vs tors. theta energy: -114.534 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1514.154118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.154118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.093449 (E_RNA) where: Base-Base interactions energy: -978.027 where: short stacking energy: -424.860 Base-Backbone interact. energy: -1.093 local terms energy: -536.974083 where: bonds (distance) C4'-P energy: -94.570 bonds (distance) P-C4' energy: -100.476 flat angles C4'-P-C4' energy: -131.400 flat angles P-C4'-P energy: -79.034 tors. eta vs tors. theta energy: -131.494 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1431.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.532261 (E_RNA) where: Base-Base interactions energy: -958.578 where: short stacking energy: -381.207 Base-Backbone interact. energy: -1.606 local terms energy: -481.347799 where: bonds (distance) C4'-P energy: -100.584 bonds (distance) P-C4' energy: -105.794 flat angles C4'-P-C4' energy: -100.804 flat angles P-C4'-P energy: -75.595 tors. eta vs tors. theta energy: -98.570 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1277.885639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.885639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.494300 (E_RNA) where: Base-Base interactions energy: -855.645 where: short stacking energy: -369.850 Base-Backbone interact. energy: 3.539 local terms energy: -433.388790 where: bonds (distance) C4'-P energy: -85.825 bonds (distance) P-C4' energy: -118.688 flat angles C4'-P-C4' energy: -108.774 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2421.560979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.560979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.120883 (E_RNA) where: Base-Base interactions energy: -1644.831 where: short stacking energy: -693.209 Base-Backbone interact. energy: -6.240 local terms energy: -772.050542 where: bonds (distance) C4'-P energy: -147.395 bonds (distance) P-C4' energy: -142.831 flat angles C4'-P-C4' energy: -160.741 flat angles P-C4'-P energy: -104.818 tors. eta vs tors. theta energy: -216.265 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2358.369704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.369704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.796995 (E_RNA) where: Base-Base interactions energy: -1596.271 where: short stacking energy: -683.229 Base-Backbone interact. energy: -2.199 local terms energy: -761.327033 where: bonds (distance) C4'-P energy: -147.102 bonds (distance) P-C4' energy: -134.950 flat angles C4'-P-C4' energy: -157.539 flat angles P-C4'-P energy: -104.667 tors. eta vs tors. theta energy: -217.070 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2225.304390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.304390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.376052 (E_RNA) where: Base-Base interactions energy: -1499.963 where: short stacking energy: -612.497 Base-Backbone interact. energy: -2.752 local terms energy: -723.661203 where: bonds (distance) C4'-P energy: -147.805 bonds (distance) P-C4' energy: -142.742 flat angles C4'-P-C4' energy: -152.499 flat angles P-C4'-P energy: -99.826 tors. eta vs tors. theta energy: -180.789 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2083.731997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.731997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.854326 (E_RNA) where: Base-Base interactions energy: -1425.241 where: short stacking energy: -620.614 Base-Backbone interact. energy: 0.193 local terms energy: -663.806693 where: bonds (distance) C4'-P energy: -121.404 bonds (distance) P-C4' energy: -126.164 flat angles C4'-P-C4' energy: -146.132 flat angles P-C4'-P energy: -85.730 tors. eta vs tors. theta energy: -184.377 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1925.813947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.813947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.337231 (E_RNA) where: Base-Base interactions energy: -1306.092 where: short stacking energy: -563.389 Base-Backbone interact. energy: -1.321 local terms energy: -624.924522 where: bonds (distance) C4'-P energy: -127.002 bonds (distance) P-C4' energy: -108.710 flat angles C4'-P-C4' energy: -142.519 flat angles P-C4'-P energy: -87.592 tors. eta vs tors. theta energy: -159.103 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1877.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.539829 (E_RNA) where: Base-Base interactions energy: -1226.059 where: short stacking energy: -557.349 Base-Backbone interact. energy: -0.523 local terms energy: -653.957400 where: bonds (distance) C4'-P energy: -121.004 bonds (distance) P-C4' energy: -136.273 flat angles C4'-P-C4' energy: -138.633 flat angles P-C4'-P energy: -87.037 tors. eta vs tors. theta energy: -171.011 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1546.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.533242 (E_RNA) where: Base-Base interactions energy: -990.771 where: short stacking energy: -424.795 Base-Backbone interact. energy: -5.019 local terms energy: -553.743041 where: bonds (distance) C4'-P energy: -125.009 bonds (distance) P-C4' energy: -112.251 flat angles C4'-P-C4' energy: -125.269 flat angles P-C4'-P energy: -78.418 tors. eta vs tors. theta energy: -112.797 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1533.724731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.724731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.307415 (E_RNA) where: Base-Base interactions energy: -1009.042 where: short stacking energy: -432.878 Base-Backbone interact. energy: -3.082 local terms energy: -529.183351 where: bonds (distance) C4'-P energy: -112.174 bonds (distance) P-C4' energy: -111.288 flat angles C4'-P-C4' energy: -116.782 flat angles P-C4'-P energy: -81.861 tors. eta vs tors. theta energy: -107.079 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1446.816835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.816835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.132200 (E_RNA) where: Base-Base interactions energy: -937.645 where: short stacking energy: -403.753 Base-Backbone interact. energy: 0.684 local terms energy: -517.171470 where: bonds (distance) C4'-P energy: -117.788 bonds (distance) P-C4' energy: -102.900 flat angles C4'-P-C4' energy: -111.787 flat angles P-C4'-P energy: -79.091 tors. eta vs tors. theta energy: -105.606 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1278.643677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.643677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.664547 (E_RNA) where: Base-Base interactions energy: -859.111 where: short stacking energy: -361.823 Base-Backbone interact. energy: 1.414 local terms energy: -429.966968 where: bonds (distance) C4'-P energy: -101.394 bonds (distance) P-C4' energy: -106.213 flat angles C4'-P-C4' energy: -92.126 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2432.745452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.745452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.331667 (E_RNA) where: Base-Base interactions energy: -1686.945 where: short stacking energy: -723.039 Base-Backbone interact. energy: -2.128 local terms energy: -745.259123 where: bonds (distance) C4'-P energy: -133.706 bonds (distance) P-C4' energy: -128.821 flat angles C4'-P-C4' energy: -159.504 flat angles P-C4'-P energy: -110.979 tors. eta vs tors. theta energy: -212.248 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2319.039771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.039771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.593723 (E_RNA) where: Base-Base interactions energy: -1594.549 where: short stacking energy: -655.402 Base-Backbone interact. energy: -0.457 local terms energy: -726.587827 where: bonds (distance) C4'-P energy: -124.073 bonds (distance) P-C4' energy: -144.108 flat angles C4'-P-C4' energy: -140.684 flat angles P-C4'-P energy: -108.010 tors. eta vs tors. theta energy: -209.713 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2237.057355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.057355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.621127 (E_RNA) where: Base-Base interactions energy: -1540.201 where: short stacking energy: -644.107 Base-Backbone interact. energy: -4.149 local terms energy: -694.270613 where: bonds (distance) C4'-P energy: -126.223 bonds (distance) P-C4' energy: -123.481 flat angles C4'-P-C4' energy: -156.029 flat angles P-C4'-P energy: -90.610 tors. eta vs tors. theta energy: -197.928 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2114.987656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.987656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.793748 (E_RNA) where: Base-Base interactions energy: -1431.129 where: short stacking energy: -613.738 Base-Backbone interact. energy: -1.118 local terms energy: -686.546064 where: bonds (distance) C4'-P energy: -125.242 bonds (distance) P-C4' energy: -124.614 flat angles C4'-P-C4' energy: -162.857 flat angles P-C4'-P energy: -88.327 tors. eta vs tors. theta energy: -185.506 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2015.648420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.648420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.024592 (E_RNA) where: Base-Base interactions energy: -1377.508 where: short stacking energy: -598.148 Base-Backbone interact. energy: -1.043 local terms energy: -638.473013 where: bonds (distance) C4'-P energy: -117.065 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -148.453 flat angles P-C4'-P energy: -79.754 tors. eta vs tors. theta energy: -160.193 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1898.259886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.259886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.030192 (E_RNA) where: Base-Base interactions energy: -1236.456 where: short stacking energy: -550.334 Base-Backbone interact. energy: -2.636 local terms energy: -664.937320 where: bonds (distance) C4'-P energy: -135.110 bonds (distance) P-C4' energy: -136.153 flat angles C4'-P-C4' energy: -143.011 flat angles P-C4'-P energy: -87.830 tors. eta vs tors. theta energy: -162.833 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1585.716722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.716722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.140258 (E_RNA) where: Base-Base interactions energy: -1031.985 where: short stacking energy: -447.262 Base-Backbone interact. energy: 0.649 local terms energy: -559.804632 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -115.379 flat angles C4'-P-C4' energy: -143.240 flat angles P-C4'-P energy: -70.554 tors. eta vs tors. theta energy: -120.714 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1510.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.265817 (E_RNA) where: Base-Base interactions energy: -1015.074 where: short stacking energy: -429.896 Base-Backbone interact. energy: -0.772 local terms energy: -500.419294 where: bonds (distance) C4'-P energy: -92.584 bonds (distance) P-C4' energy: -109.602 flat angles C4'-P-C4' energy: -121.383 flat angles P-C4'-P energy: -68.837 tors. eta vs tors. theta energy: -108.014 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1422.218962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.218962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.976918 (E_RNA) where: Base-Base interactions energy: -897.095 where: short stacking energy: -403.606 Base-Backbone interact. energy: 0.373 local terms energy: -535.254987 where: bonds (distance) C4'-P energy: -117.277 bonds (distance) P-C4' energy: -131.658 flat angles C4'-P-C4' energy: -116.933 flat angles P-C4'-P energy: -71.538 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1292.378734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.378734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.862852 (E_RNA) where: Base-Base interactions energy: -845.316 where: short stacking energy: -318.500 Base-Backbone interact. energy: 5.363 local terms energy: -457.910194 where: bonds (distance) C4'-P energy: -101.202 bonds (distance) P-C4' energy: -107.017 flat angles C4'-P-C4' energy: -97.129 flat angles P-C4'-P energy: -81.970 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2430.638485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.638485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.372366 (E_RNA) where: Base-Base interactions energy: -1685.140 where: short stacking energy: -705.952 Base-Backbone interact. energy: -4.202 local terms energy: -743.030350 where: bonds (distance) C4'-P energy: -129.317 bonds (distance) P-C4' energy: -134.678 flat angles C4'-P-C4' energy: -165.100 flat angles P-C4'-P energy: -104.974 tors. eta vs tors. theta energy: -208.961 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2359.656477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.656477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.435870 (E_RNA) where: Base-Base interactions energy: -1602.162 where: short stacking energy: -676.991 Base-Backbone interact. energy: 0.860 local terms energy: -760.134137 where: bonds (distance) C4'-P energy: -138.985 bonds (distance) P-C4' energy: -125.870 flat angles C4'-P-C4' energy: -171.106 flat angles P-C4'-P energy: -106.990 tors. eta vs tors. theta energy: -217.183 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2220.528760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.528760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.098318 (E_RNA) where: Base-Base interactions energy: -1542.355 where: short stacking energy: -623.189 Base-Backbone interact. energy: -2.125 local terms energy: -676.617817 where: bonds (distance) C4'-P energy: -117.204 bonds (distance) P-C4' energy: -132.103 flat angles C4'-P-C4' energy: -155.181 flat angles P-C4'-P energy: -90.797 tors. eta vs tors. theta energy: -181.332 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2057.080982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.080982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.674873 (E_RNA) where: Base-Base interactions energy: -1372.485 where: short stacking energy: -577.521 Base-Backbone interact. energy: 0.343 local terms energy: -689.533440 where: bonds (distance) C4'-P energy: -134.795 bonds (distance) P-C4' energy: -141.437 flat angles C4'-P-C4' energy: -143.137 flat angles P-C4'-P energy: -105.908 tors. eta vs tors. theta energy: -164.256 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1955.348103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.348103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.196813 (E_RNA) where: Base-Base interactions energy: -1304.816 where: short stacking energy: -541.122 Base-Backbone interact. energy: -2.299 local terms energy: -650.081739 where: bonds (distance) C4'-P energy: -127.597 bonds (distance) P-C4' energy: -121.364 flat angles C4'-P-C4' energy: -154.245 flat angles P-C4'-P energy: -95.032 tors. eta vs tors. theta energy: -151.844 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1910.275109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.275109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.013140 (E_RNA) where: Base-Base interactions energy: -1300.594 where: short stacking energy: -561.265 Base-Backbone interact. energy: 1.171 local terms energy: -618.590717 where: bonds (distance) C4'-P energy: -118.927 bonds (distance) P-C4' energy: -121.191 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -75.779 tors. eta vs tors. theta energy: -168.884 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1603.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.512819 (E_RNA) where: Base-Base interactions energy: -1047.473 where: short stacking energy: -456.366 Base-Backbone interact. energy: -2.058 local terms energy: -556.981696 where: bonds (distance) C4'-P energy: -100.775 bonds (distance) P-C4' energy: -107.877 flat angles C4'-P-C4' energy: -125.922 flat angles P-C4'-P energy: -103.402 tors. eta vs tors. theta energy: -119.006 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1536.013233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.013233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.879056 (E_RNA) where: Base-Base interactions energy: -1012.386 where: short stacking energy: -413.433 Base-Backbone interact. energy: 0.804 local terms energy: -533.297064 where: bonds (distance) C4'-P energy: -115.134 bonds (distance) P-C4' energy: -113.087 flat angles C4'-P-C4' energy: -124.418 flat angles P-C4'-P energy: -81.554 tors. eta vs tors. theta energy: -99.104 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1369.646493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.646493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.332783 (E_RNA) where: Base-Base interactions energy: -871.850 where: short stacking energy: -369.260 Base-Backbone interact. energy: 0.274 local terms energy: -502.756949 where: bonds (distance) C4'-P energy: -108.317 bonds (distance) P-C4' energy: -114.794 flat angles C4'-P-C4' energy: -113.303 flat angles P-C4'-P energy: -76.820 tors. eta vs tors. theta energy: -89.523 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1342.584409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.584409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.561911 (E_RNA) where: Base-Base interactions energy: -874.013 where: short stacking energy: -342.034 Base-Backbone interact. energy: -2.571 local terms energy: -470.977906 where: bonds (distance) C4'-P energy: -125.196 bonds (distance) P-C4' energy: -109.913 flat angles C4'-P-C4' energy: -108.710 flat angles P-C4'-P energy: -73.892 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2429.216735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.216735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.154857 (E_RNA) where: Base-Base interactions energy: -1678.917 where: short stacking energy: -710.871 Base-Backbone interact. energy: -8.714 local terms energy: -744.523703 where: bonds (distance) C4'-P energy: -124.584 bonds (distance) P-C4' energy: -134.401 flat angles C4'-P-C4' energy: -165.404 flat angles P-C4'-P energy: -102.772 tors. eta vs tors. theta energy: -217.362 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2335.347677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.347677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.552810 (E_RNA) where: Base-Base interactions energy: -1588.236 where: short stacking energy: -665.774 Base-Backbone interact. energy: -3.968 local terms energy: -747.348042 where: bonds (distance) C4'-P energy: -136.075 bonds (distance) P-C4' energy: -132.754 flat angles C4'-P-C4' energy: -162.089 flat angles P-C4'-P energy: -100.090 tors. eta vs tors. theta energy: -216.340 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2244.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.907401 (E_RNA) where: Base-Base interactions energy: -1544.257 where: short stacking energy: -657.642 Base-Backbone interact. energy: -2.101 local terms energy: -699.549475 where: bonds (distance) C4'-P energy: -117.692 bonds (distance) P-C4' energy: -128.972 flat angles C4'-P-C4' energy: -151.182 flat angles P-C4'-P energy: -97.900 tors. eta vs tors. theta energy: -203.803 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2069.563204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.563204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.037925 (E_RNA) where: Base-Base interactions energy: -1406.704 where: short stacking energy: -620.605 Base-Backbone interact. energy: -0.948 local terms energy: -668.385467 where: bonds (distance) C4'-P energy: -117.494 bonds (distance) P-C4' energy: -125.735 flat angles C4'-P-C4' energy: -149.027 flat angles P-C4'-P energy: -97.549 tors. eta vs tors. theta energy: -178.580 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1966.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.255107 (E_RNA) where: Base-Base interactions energy: -1345.996 where: short stacking energy: -569.438 Base-Backbone interact. energy: -3.449 local terms energy: -618.810025 where: bonds (distance) C4'-P energy: -110.253 bonds (distance) P-C4' energy: -126.105 flat angles C4'-P-C4' energy: -134.742 flat angles P-C4'-P energy: -79.031 tors. eta vs tors. theta energy: -168.680 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1905.230775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.230775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.825027 (E_RNA) where: Base-Base interactions energy: -1248.655 where: short stacking energy: -528.301 Base-Backbone interact. energy: -2.062 local terms energy: -660.108153 where: bonds (distance) C4'-P energy: -136.500 bonds (distance) P-C4' energy: -131.223 flat angles C4'-P-C4' energy: -151.749 flat angles P-C4'-P energy: -84.803 tors. eta vs tors. theta energy: -155.832 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1618.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.337866 (E_RNA) where: Base-Base interactions energy: -1066.314 where: short stacking energy: -484.443 Base-Backbone interact. energy: -0.147 local terms energy: -558.877258 where: bonds (distance) C4'-P energy: -90.759 bonds (distance) P-C4' energy: -115.421 flat angles C4'-P-C4' energy: -135.244 flat angles P-C4'-P energy: -75.938 tors. eta vs tors. theta energy: -141.516 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1541.979624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.979624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.798325 (E_RNA) where: Base-Base interactions energy: -1003.215 where: short stacking energy: -432.236 Base-Backbone interact. energy: -3.701 local terms energy: -537.882155 where: bonds (distance) C4'-P energy: -92.528 bonds (distance) P-C4' energy: -133.564 flat angles C4'-P-C4' energy: -120.509 flat angles P-C4'-P energy: -85.875 tors. eta vs tors. theta energy: -105.405 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1381.690462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.690462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.105011 (E_RNA) where: Base-Base interactions energy: -888.635 where: short stacking energy: -367.952 Base-Backbone interact. energy: -1.882 local terms energy: -496.587641 where: bonds (distance) C4'-P energy: -120.845 bonds (distance) P-C4' energy: -92.613 flat angles C4'-P-C4' energy: -124.315 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1344.677194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.677194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.425594 (E_RNA) where: Base-Base interactions energy: -886.521 where: short stacking energy: -352.693 Base-Backbone interact. energy: -2.686 local terms energy: -461.218677 where: bonds (distance) C4'-P energy: -106.324 bonds (distance) P-C4' energy: -107.662 flat angles C4'-P-C4' energy: -112.243 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -71.236 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2454.863800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.863800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.100732 (E_RNA) where: Base-Base interactions energy: -1678.353 where: short stacking energy: -703.001 Base-Backbone interact. energy: 1.095 local terms energy: -778.842188 where: bonds (distance) C4'-P energy: -147.236 bonds (distance) P-C4' energy: -150.610 flat angles C4'-P-C4' energy: -165.410 flat angles P-C4'-P energy: -101.702 tors. eta vs tors. theta energy: -213.884 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2339.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.312127 (E_RNA) where: Base-Base interactions energy: -1586.602 where: short stacking energy: -665.983 Base-Backbone interact. energy: -3.048 local terms energy: -751.661693 where: bonds (distance) C4'-P energy: -149.069 bonds (distance) P-C4' energy: -128.510 flat angles C4'-P-C4' energy: -165.118 flat angles P-C4'-P energy: -96.375 tors. eta vs tors. theta energy: -212.590 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2247.495513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.495513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.232381 (E_RNA) where: Base-Base interactions energy: -1528.358 where: short stacking energy: -630.719 Base-Backbone interact. energy: 1.534 local terms energy: -722.408648 where: bonds (distance) C4'-P energy: -131.153 bonds (distance) P-C4' energy: -142.304 flat angles C4'-P-C4' energy: -141.433 flat angles P-C4'-P energy: -93.564 tors. eta vs tors. theta energy: -213.954 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2059.898937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.898937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.922347 (E_RNA) where: Base-Base interactions energy: -1382.123 where: short stacking energy: -596.992 Base-Backbone interact. energy: 1.542 local terms energy: -684.341133 where: bonds (distance) C4'-P energy: -128.016 bonds (distance) P-C4' energy: -140.563 flat angles C4'-P-C4' energy: -146.222 flat angles P-C4'-P energy: -92.877 tors. eta vs tors. theta energy: -176.663 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1997.513723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.513723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.591864 (E_RNA) where: Base-Base interactions energy: -1363.155 where: short stacking energy: -602.831 Base-Backbone interact. energy: 0.200 local terms energy: -640.636721 where: bonds (distance) C4'-P energy: -114.177 bonds (distance) P-C4' energy: -114.349 flat angles C4'-P-C4' energy: -155.156 flat angles P-C4'-P energy: -83.522 tors. eta vs tors. theta energy: -173.432 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1887.489390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.489390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.175585 (E_RNA) where: Base-Base interactions energy: -1259.358 where: short stacking energy: -536.849 Base-Backbone interact. energy: -3.215 local terms energy: -631.602467 where: bonds (distance) C4'-P energy: -109.660 bonds (distance) P-C4' energy: -124.575 flat angles C4'-P-C4' energy: -151.390 flat angles P-C4'-P energy: -93.638 tors. eta vs tors. theta energy: -152.340 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1649.594002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.594002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.276802 (E_RNA) where: Base-Base interactions energy: -1090.617 where: short stacking energy: -473.145 Base-Backbone interact. energy: -3.147 local terms energy: -561.513338 where: bonds (distance) C4'-P energy: -108.321 bonds (distance) P-C4' energy: -107.377 flat angles C4'-P-C4' energy: -136.850 flat angles P-C4'-P energy: -82.889 tors. eta vs tors. theta energy: -126.076 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1534.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.514381 (E_RNA) where: Base-Base interactions energy: -997.892 where: short stacking energy: -438.522 Base-Backbone interact. energy: -4.397 local terms energy: -536.225521 where: bonds (distance) C4'-P energy: -112.377 bonds (distance) P-C4' energy: -117.655 flat angles C4'-P-C4' energy: -126.732 flat angles P-C4'-P energy: -79.017 tors. eta vs tors. theta energy: -100.444 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1334.234019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.234019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.828187 (E_RNA) where: Base-Base interactions energy: -846.629 where: short stacking energy: -392.013 Base-Backbone interact. energy: -0.671 local terms energy: -508.527614 where: bonds (distance) C4'-P energy: -127.498 bonds (distance) P-C4' energy: -108.337 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -90.898 Dist. restrs. and SS energy: 21.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1371.490938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.490938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.119380 (E_RNA) where: Base-Base interactions energy: -912.044 where: short stacking energy: -380.243 Base-Backbone interact. energy: 2.843 local terms energy: -466.918512 where: bonds (distance) C4'-P energy: -90.494 bonds (distance) P-C4' energy: -115.871 flat angles C4'-P-C4' energy: -110.469 flat angles P-C4'-P energy: -62.788 tors. eta vs tors. theta energy: -87.296 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2461.191860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.191860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.523308 (E_RNA) where: Base-Base interactions energy: -1702.812 where: short stacking energy: -680.121 Base-Backbone interact. energy: -7.971 local terms energy: -752.739546 where: bonds (distance) C4'-P energy: -131.417 bonds (distance) P-C4' energy: -139.946 flat angles C4'-P-C4' energy: -163.524 flat angles P-C4'-P energy: -97.406 tors. eta vs tors. theta energy: -220.446 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2366.563869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.563869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.706365 (E_RNA) where: Base-Base interactions energy: -1603.166 where: short stacking energy: -651.191 Base-Backbone interact. energy: -3.390 local terms energy: -763.150041 where: bonds (distance) C4'-P energy: -141.250 bonds (distance) P-C4' energy: -142.860 flat angles C4'-P-C4' energy: -153.438 flat angles P-C4'-P energy: -108.392 tors. eta vs tors. theta energy: -217.210 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2240.100417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.100417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.594295 (E_RNA) where: Base-Base interactions energy: -1509.900 where: short stacking energy: -649.048 Base-Backbone interact. energy: -7.382 local terms energy: -724.312042 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -131.627 flat angles C4'-P-C4' energy: -153.857 flat angles P-C4'-P energy: -96.737 tors. eta vs tors. theta energy: -205.850 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2009.511764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.511764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.421785 (E_RNA) where: Base-Base interactions energy: -1372.455 where: short stacking energy: -585.847 Base-Backbone interact. energy: -0.875 local terms energy: -641.090919 where: bonds (distance) C4'-P energy: -107.697 bonds (distance) P-C4' energy: -137.296 flat angles C4'-P-C4' energy: -131.644 flat angles P-C4'-P energy: -98.151 tors. eta vs tors. theta energy: -166.303 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1955.030612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.030612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.924455 (E_RNA) where: Base-Base interactions energy: -1316.550 where: short stacking energy: -541.213 Base-Backbone interact. energy: -2.616 local terms energy: -637.757831 where: bonds (distance) C4'-P energy: -129.823 bonds (distance) P-C4' energy: -117.692 flat angles C4'-P-C4' energy: -142.087 flat angles P-C4'-P energy: -88.155 tors. eta vs tors. theta energy: -160.000 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1841.160957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.160957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.391871 (E_RNA) where: Base-Base interactions energy: -1219.946 where: short stacking energy: -540.976 Base-Backbone interact. energy: -5.598 local terms energy: -621.847869 where: bonds (distance) C4'-P energy: -124.212 bonds (distance) P-C4' energy: -116.130 flat angles C4'-P-C4' energy: -127.843 flat angles P-C4'-P energy: -98.996 tors. eta vs tors. theta energy: -154.667 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1634.822353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.822353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.551393 (E_RNA) where: Base-Base interactions energy: -1098.529 where: short stacking energy: -468.018 Base-Backbone interact. energy: -1.342 local terms energy: -540.680594 where: bonds (distance) C4'-P energy: -100.855 bonds (distance) P-C4' energy: -130.263 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -70.431 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1501.290401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.290401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.213860 (E_RNA) where: Base-Base interactions energy: -1005.187 where: short stacking energy: -416.575 Base-Backbone interact. energy: 3.846 local terms energy: -501.872260 where: bonds (distance) C4'-P energy: -94.762 bonds (distance) P-C4' energy: -123.937 flat angles C4'-P-C4' energy: -119.846 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -96.548 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1393.919326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.919326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.523942 (E_RNA) where: Base-Base interactions energy: -905.093 where: short stacking energy: -398.695 Base-Backbone interact. energy: -2.625 local terms energy: -497.805941 where: bonds (distance) C4'-P energy: -117.747 bonds (distance) P-C4' energy: -132.047 flat angles C4'-P-C4' energy: -110.092 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -85.364 Dist. restrs. and SS energy: 11.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1285.628516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.628516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.672274 (E_RNA) where: Base-Base interactions energy: -836.549 where: short stacking energy: -371.463 Base-Backbone interact. energy: 5.519 local terms energy: -467.642362 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -95.677 flat angles C4'-P-C4' energy: -128.916 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -83.245 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2447.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.214239 (E_RNA) where: Base-Base interactions energy: -1666.293 where: short stacking energy: -679.984 Base-Backbone interact. energy: -0.054 local terms energy: -783.867212 where: bonds (distance) C4'-P energy: -142.277 bonds (distance) P-C4' energy: -158.733 flat angles C4'-P-C4' energy: -157.861 flat angles P-C4'-P energy: -106.212 tors. eta vs tors. theta energy: -218.785 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2364.532920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.532920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.943619 (E_RNA) where: Base-Base interactions energy: -1627.909 where: short stacking energy: -683.958 Base-Backbone interact. energy: 0.899 local terms energy: -738.932946 where: bonds (distance) C4'-P energy: -102.096 bonds (distance) P-C4' energy: -140.017 flat angles C4'-P-C4' energy: -161.761 flat angles P-C4'-P energy: -113.892 tors. eta vs tors. theta energy: -221.167 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2251.234453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.234453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.421923 (E_RNA) where: Base-Base interactions energy: -1530.135 where: short stacking energy: -657.156 Base-Backbone interact. energy: -3.205 local terms energy: -719.082026 where: bonds (distance) C4'-P energy: -127.762 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -166.553 flat angles P-C4'-P energy: -98.855 tors. eta vs tors. theta energy: -198.286 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2023.946752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.946752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.329232 (E_RNA) where: Base-Base interactions energy: -1380.752 where: short stacking energy: -575.179 Base-Backbone interact. energy: 7.705 local terms energy: -655.281417 where: bonds (distance) C4'-P energy: -132.653 bonds (distance) P-C4' energy: -131.790 flat angles C4'-P-C4' energy: -147.907 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -158.448 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1980.725501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.725501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.492888 (E_RNA) where: Base-Base interactions energy: -1345.903 where: short stacking energy: -569.546 Base-Backbone interact. energy: 0.192 local terms energy: -636.781884 where: bonds (distance) C4'-P energy: -124.150 bonds (distance) P-C4' energy: -124.250 flat angles C4'-P-C4' energy: -143.132 flat angles P-C4'-P energy: -82.715 tors. eta vs tors. theta energy: -162.534 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1864.161807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.161807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.982327 (E_RNA) where: Base-Base interactions energy: -1261.350 where: short stacking energy: -544.489 Base-Backbone interact. energy: 1.874 local terms energy: -609.506890 where: bonds (distance) C4'-P energy: -111.094 bonds (distance) P-C4' energy: -123.503 flat angles C4'-P-C4' energy: -135.578 flat angles P-C4'-P energy: -82.420 tors. eta vs tors. theta energy: -156.912 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1614.056078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.056078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.871222 (E_RNA) where: Base-Base interactions energy: -1043.311 where: short stacking energy: -471.047 Base-Backbone interact. energy: -4.731 local terms energy: -570.829118 where: bonds (distance) C4'-P energy: -120.199 bonds (distance) P-C4' energy: -108.756 flat angles C4'-P-C4' energy: -130.152 flat angles P-C4'-P energy: -81.755 tors. eta vs tors. theta energy: -129.967 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1469.291817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.291817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.959370 (E_RNA) where: Base-Base interactions energy: -973.640 where: short stacking energy: -375.727 Base-Backbone interact. energy: -6.002 local terms energy: -493.317072 where: bonds (distance) C4'-P energy: -98.528 bonds (distance) P-C4' energy: -130.752 flat angles C4'-P-C4' energy: -110.614 flat angles P-C4'-P energy: -62.482 tors. eta vs tors. theta energy: -90.941 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1482.974929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.974929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.469252 (E_RNA) where: Base-Base interactions energy: -967.403 where: short stacking energy: -386.932 Base-Backbone interact. energy: -3.411 local terms energy: -516.655465 where: bonds (distance) C4'-P energy: -107.272 bonds (distance) P-C4' energy: -118.875 flat angles C4'-P-C4' energy: -121.733 flat angles P-C4'-P energy: -68.060 tors. eta vs tors. theta energy: -100.716 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1294.782980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.853379 (E_RNA) where: Base-Base interactions energy: -847.216 where: short stacking energy: -353.285 Base-Backbone interact. energy: 8.294 local terms energy: -464.931528 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -107.678 flat angles C4'-P-C4' energy: -117.895 flat angles P-C4'-P energy: -78.496 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2442.696327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.696327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.906359 (E_RNA) where: Base-Base interactions energy: -1679.813 where: short stacking energy: -692.113 Base-Backbone interact. energy: -5.700 local terms energy: -759.393943 where: bonds (distance) C4'-P energy: -149.476 bonds (distance) P-C4' energy: -141.378 flat angles C4'-P-C4' energy: -156.588 flat angles P-C4'-P energy: -92.399 tors. eta vs tors. theta energy: -219.553 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2358.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.209092 (E_RNA) where: Base-Base interactions energy: -1622.683 where: short stacking energy: -665.378 Base-Backbone interact. energy: 0.287 local terms energy: -738.813229 where: bonds (distance) C4'-P energy: -135.750 bonds (distance) P-C4' energy: -139.897 flat angles C4'-P-C4' energy: -151.829 flat angles P-C4'-P energy: -105.870 tors. eta vs tors. theta energy: -205.468 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2236.533930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.533930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.674533 (E_RNA) where: Base-Base interactions energy: -1520.537 where: short stacking energy: -639.777 Base-Backbone interact. energy: -2.345 local terms energy: -714.792460 where: bonds (distance) C4'-P energy: -127.407 bonds (distance) P-C4' energy: -134.377 flat angles C4'-P-C4' energy: -158.189 flat angles P-C4'-P energy: -94.926 tors. eta vs tors. theta energy: -199.893 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2038.276037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.276037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.865010 (E_RNA) where: Base-Base interactions energy: -1401.204 where: short stacking energy: -577.444 Base-Backbone interact. energy: -5.984 local terms energy: -634.676754 where: bonds (distance) C4'-P energy: -111.505 bonds (distance) P-C4' energy: -122.187 flat angles C4'-P-C4' energy: -150.828 flat angles P-C4'-P energy: -88.111 tors. eta vs tors. theta energy: -162.046 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1986.796667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.796667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.946122 (E_RNA) where: Base-Base interactions energy: -1355.143 where: short stacking energy: -595.637 Base-Backbone interact. energy: -3.292 local terms energy: -634.512015 where: bonds (distance) C4'-P energy: -119.798 bonds (distance) P-C4' energy: -123.087 flat angles C4'-P-C4' energy: -139.827 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -170.502 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1844.772150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.772150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.281177 (E_RNA) where: Base-Base interactions energy: -1201.029 where: short stacking energy: -517.950 Base-Backbone interact. energy: 0.547 local terms energy: -650.799802 where: bonds (distance) C4'-P energy: -132.283 bonds (distance) P-C4' energy: -125.963 flat angles C4'-P-C4' energy: -148.613 flat angles P-C4'-P energy: -96.111 tors. eta vs tors. theta energy: -147.830 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1653.420149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.420149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.168253 (E_RNA) where: Base-Base interactions energy: -1073.684 where: short stacking energy: -479.481 Base-Backbone interact. energy: -0.317 local terms energy: -584.166666 where: bonds (distance) C4'-P energy: -109.371 bonds (distance) P-C4' energy: -125.918 flat angles C4'-P-C4' energy: -119.183 flat angles P-C4'-P energy: -100.643 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1512.964456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.964456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.227453 (E_RNA) where: Base-Base interactions energy: -986.346 where: short stacking energy: -437.095 Base-Backbone interact. energy: -3.567 local terms energy: -527.314832 where: bonds (distance) C4'-P energy: -107.232 bonds (distance) P-C4' energy: -119.055 flat angles C4'-P-C4' energy: -126.635 flat angles P-C4'-P energy: -76.544 tors. eta vs tors. theta energy: -97.849 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1437.434499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.434499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.509141 (E_RNA) where: Base-Base interactions energy: -944.221 where: short stacking energy: -386.746 Base-Backbone interact. energy: 7.777 local terms energy: -506.065127 where: bonds (distance) C4'-P energy: -112.004 bonds (distance) P-C4' energy: -108.384 flat angles C4'-P-C4' energy: -111.593 flat angles P-C4'-P energy: -84.932 tors. eta vs tors. theta energy: -89.151 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1315.433480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.433480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.733707 (E_RNA) where: Base-Base interactions energy: -866.953 where: short stacking energy: -367.820 Base-Backbone interact. energy: -3.001 local terms energy: -454.780351 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -115.389 flat angles C4'-P-C4' energy: -111.594 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -76.249 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2441.333906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.333906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.337579 (E_RNA) where: Base-Base interactions energy: -1669.286 where: short stacking energy: -687.635 Base-Backbone interact. energy: -5.991 local terms energy: -768.060337 where: bonds (distance) C4'-P energy: -142.208 bonds (distance) P-C4' energy: -145.640 flat angles C4'-P-C4' energy: -163.164 flat angles P-C4'-P energy: -97.339 tors. eta vs tors. theta energy: -219.709 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2270.825819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.825819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.879781 (E_RNA) where: Base-Base interactions energy: -1541.672 where: short stacking energy: -656.040 Base-Backbone interact. energy: -1.897 local terms energy: -729.310489 where: bonds (distance) C4'-P energy: -124.881 bonds (distance) P-C4' energy: -145.078 flat angles C4'-P-C4' energy: -148.515 flat angles P-C4'-P energy: -110.177 tors. eta vs tors. theta energy: -200.660 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2269.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.212742 (E_RNA) where: Base-Base interactions energy: -1536.233 where: short stacking energy: -610.282 Base-Backbone interact. energy: -4.240 local terms energy: -733.739581 where: bonds (distance) C4'-P energy: -125.169 bonds (distance) P-C4' energy: -147.912 flat angles C4'-P-C4' energy: -155.399 flat angles P-C4'-P energy: -106.980 tors. eta vs tors. theta energy: -198.279 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2076.630218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.630218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.792350 (E_RNA) where: Base-Base interactions energy: -1410.824 where: short stacking energy: -580.088 Base-Backbone interact. energy: 0.298 local terms energy: -669.266611 where: bonds (distance) C4'-P energy: -128.166 bonds (distance) P-C4' energy: -137.825 flat angles C4'-P-C4' energy: -149.875 flat angles P-C4'-P energy: -92.452 tors. eta vs tors. theta energy: -160.950 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2010.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.874760 (E_RNA) where: Base-Base interactions energy: -1367.093 where: short stacking energy: -577.269 Base-Backbone interact. energy: 3.260 local terms energy: -650.041882 where: bonds (distance) C4'-P energy: -140.084 bonds (distance) P-C4' energy: -133.420 flat angles C4'-P-C4' energy: -137.894 flat angles P-C4'-P energy: -76.585 tors. eta vs tors. theta energy: -162.058 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1874.760963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.760963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.771517 (E_RNA) where: Base-Base interactions energy: -1255.262 where: short stacking energy: -524.047 Base-Backbone interact. energy: -2.163 local terms energy: -623.346612 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -118.880 flat angles C4'-P-C4' energy: -132.569 flat angles P-C4'-P energy: -90.781 tors. eta vs tors. theta energy: -149.447 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1630.704120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.704120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.541731 (E_RNA) where: Base-Base interactions energy: -1069.460 where: short stacking energy: -430.494 Base-Backbone interact. energy: -2.538 local terms energy: -563.543943 where: bonds (distance) C4'-P energy: -114.467 bonds (distance) P-C4' energy: -124.220 flat angles C4'-P-C4' energy: -129.953 flat angles P-C4'-P energy: -83.389 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1451.531616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.531616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.790892 (E_RNA) where: Base-Base interactions energy: -944.478 where: short stacking energy: -397.804 Base-Backbone interact. energy: 1.283 local terms energy: -512.595880 where: bonds (distance) C4'-P energy: -123.926 bonds (distance) P-C4' energy: -112.486 flat angles C4'-P-C4' energy: -121.415 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -97.779 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1449.360803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.360803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.596859 (E_RNA) where: Base-Base interactions energy: -945.749 where: short stacking energy: -412.249 Base-Backbone interact. energy: -1.095 local terms energy: -510.752458 where: bonds (distance) C4'-P energy: -116.005 bonds (distance) P-C4' energy: -115.085 flat angles C4'-P-C4' energy: -121.378 flat angles P-C4'-P energy: -68.589 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1290.328602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.328602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.098150 (E_RNA) where: Base-Base interactions energy: -827.325 where: short stacking energy: -362.818 Base-Backbone interact. energy: -2.981 local terms energy: -465.792584 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -105.238 flat angles C4'-P-C4' energy: -113.811 flat angles P-C4'-P energy: -81.170 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2434.970930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.970930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.183423 (E_RNA) where: Base-Base interactions energy: -1668.522 where: short stacking energy: -707.383 Base-Backbone interact. energy: -1.779 local terms energy: -765.883123 where: bonds (distance) C4'-P energy: -141.687 bonds (distance) P-C4' energy: -144.562 flat angles C4'-P-C4' energy: -147.876 flat angles P-C4'-P energy: -107.813 tors. eta vs tors. theta energy: -223.945 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2287.508360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.508360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.190266 (E_RNA) where: Base-Base interactions energy: -1559.622 where: short stacking energy: -641.720 Base-Backbone interact. energy: -7.153 local terms energy: -722.415003 where: bonds (distance) C4'-P energy: -129.700 bonds (distance) P-C4' energy: -139.195 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -110.763 tors. eta vs tors. theta energy: -196.694 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2260.309728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.309728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.425185 (E_RNA) where: Base-Base interactions energy: -1557.401 where: short stacking energy: -664.465 Base-Backbone interact. energy: -3.147 local terms energy: -704.876734 where: bonds (distance) C4'-P energy: -131.619 bonds (distance) P-C4' energy: -120.897 flat angles C4'-P-C4' energy: -151.135 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -196.343 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2092.697274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.697274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.627618 (E_RNA) where: Base-Base interactions energy: -1408.543 where: short stacking energy: -587.935 Base-Backbone interact. energy: -3.243 local terms energy: -684.842116 where: bonds (distance) C4'-P energy: -113.903 bonds (distance) P-C4' energy: -144.007 flat angles C4'-P-C4' energy: -161.244 flat angles P-C4'-P energy: -102.715 tors. eta vs tors. theta energy: -162.973 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1979.402749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.269423 (E_RNA) where: Base-Base interactions energy: -1336.701 where: short stacking energy: -561.493 Base-Backbone interact. energy: 1.005 local terms energy: -646.573423 where: bonds (distance) C4'-P energy: -119.163 bonds (distance) P-C4' energy: -118.721 flat angles C4'-P-C4' energy: -141.791 flat angles P-C4'-P energy: -95.002 tors. eta vs tors. theta energy: -171.896 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1892.938332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.938332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.157106 (E_RNA) where: Base-Base interactions energy: -1289.471 where: short stacking energy: -560.620 Base-Backbone interact. energy: -3.837 local terms energy: -604.849734 where: bonds (distance) C4'-P energy: -125.524 bonds (distance) P-C4' energy: -127.259 flat angles C4'-P-C4' energy: -123.121 flat angles P-C4'-P energy: -78.391 tors. eta vs tors. theta energy: -150.555 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1685.502758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.502758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.285324 (E_RNA) where: Base-Base interactions energy: -1131.522 where: short stacking energy: -469.339 Base-Backbone interact. energy: -2.392 local terms energy: -556.371766 where: bonds (distance) C4'-P energy: -106.269 bonds (distance) P-C4' energy: -95.205 flat angles C4'-P-C4' energy: -134.146 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -128.751 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1465.960941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.960941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.009987 (E_RNA) where: Base-Base interactions energy: -962.462 where: short stacking energy: -420.748 Base-Backbone interact. energy: 1.634 local terms energy: -511.181174 where: bonds (distance) C4'-P energy: -98.786 bonds (distance) P-C4' energy: -127.881 flat angles C4'-P-C4' energy: -122.276 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -103.068 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1382.051433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.051433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.420511 (E_RNA) where: Base-Base interactions energy: -929.156 where: short stacking energy: -414.764 Base-Backbone interact. energy: -0.148 local terms energy: -459.116682 where: bonds (distance) C4'-P energy: -91.233 bonds (distance) P-C4' energy: -96.222 flat angles C4'-P-C4' energy: -126.681 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -94.746 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1396.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.315499 (E_RNA) where: Base-Base interactions energy: -917.661 where: short stacking energy: -383.713 Base-Backbone interact. energy: -2.017 local terms energy: -484.637756 where: bonds (distance) C4'-P energy: -90.592 bonds (distance) P-C4' energy: -118.613 flat angles C4'-P-C4' energy: -114.402 flat angles P-C4'-P energy: -71.256 tors. eta vs tors. theta energy: -89.774 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2442.901636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.901636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.886683 (E_RNA) where: Base-Base interactions energy: -1681.080 where: short stacking energy: -702.844 Base-Backbone interact. energy: -2.217 local terms energy: -761.589825 where: bonds (distance) C4'-P energy: -139.513 bonds (distance) P-C4' energy: -141.356 flat angles C4'-P-C4' energy: -159.826 flat angles P-C4'-P energy: -102.404 tors. eta vs tors. theta energy: -218.491 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2295.915265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.915265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.450883 (E_RNA) where: Base-Base interactions energy: -1563.696 where: short stacking energy: -661.682 Base-Backbone interact. energy: -3.252 local terms energy: -730.502882 where: bonds (distance) C4'-P energy: -148.547 bonds (distance) P-C4' energy: -129.544 flat angles C4'-P-C4' energy: -160.942 flat angles P-C4'-P energy: -93.088 tors. eta vs tors. theta energy: -198.383 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2271.875288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.875288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.550638 (E_RNA) where: Base-Base interactions energy: -1537.400 where: short stacking energy: -659.306 Base-Backbone interact. energy: -6.071 local terms energy: -731.080068 where: bonds (distance) C4'-P energy: -134.085 bonds (distance) P-C4' energy: -132.487 flat angles C4'-P-C4' energy: -155.528 flat angles P-C4'-P energy: -105.155 tors. eta vs tors. theta energy: -203.825 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2071.332917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.332917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.735780 (E_RNA) where: Base-Base interactions energy: -1411.105 where: short stacking energy: -595.167 Base-Backbone interact. energy: -1.267 local terms energy: -663.364149 where: bonds (distance) C4'-P energy: -107.920 bonds (distance) P-C4' energy: -138.014 flat angles C4'-P-C4' energy: -149.881 flat angles P-C4'-P energy: -101.748 tors. eta vs tors. theta energy: -165.801 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1981.187426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.187426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.273902 (E_RNA) where: Base-Base interactions energy: -1325.541 where: short stacking energy: -558.039 Base-Backbone interact. energy: -3.518 local terms energy: -654.214607 where: bonds (distance) C4'-P energy: -116.745 bonds (distance) P-C4' energy: -129.050 flat angles C4'-P-C4' energy: -133.952 flat angles P-C4'-P energy: -95.805 tors. eta vs tors. theta energy: -178.663 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1868.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.824844 (E_RNA) where: Base-Base interactions energy: -1241.185 where: short stacking energy: -508.311 Base-Backbone interact. energy: 4.172 local terms energy: -637.812461 where: bonds (distance) C4'-P energy: -114.954 bonds (distance) P-C4' energy: -138.548 flat angles C4'-P-C4' energy: -152.737 flat angles P-C4'-P energy: -77.958 tors. eta vs tors. theta energy: -153.616 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1612.163682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.163682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.782452 (E_RNA) where: Base-Base interactions energy: -1059.027 where: short stacking energy: -455.524 Base-Backbone interact. energy: 6.619 local terms energy: -566.373896 where: bonds (distance) C4'-P energy: -109.448 bonds (distance) P-C4' energy: -124.754 flat angles C4'-P-C4' energy: -134.507 flat angles P-C4'-P energy: -76.065 tors. eta vs tors. theta energy: -121.600 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1473.681155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.681155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.051711 (E_RNA) where: Base-Base interactions energy: -976.071 where: short stacking energy: -408.908 Base-Backbone interact. energy: -1.496 local terms energy: -501.484967 where: bonds (distance) C4'-P energy: -98.622 bonds (distance) P-C4' energy: -140.314 flat angles C4'-P-C4' energy: -111.272 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -87.272 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1429.301598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.301598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.384427 (E_RNA) where: Base-Base interactions energy: -939.693 where: short stacking energy: -390.703 Base-Backbone interact. energy: -1.486 local terms energy: -491.205377 where: bonds (distance) C4'-P energy: -106.043 bonds (distance) P-C4' energy: -107.792 flat angles C4'-P-C4' energy: -109.935 flat angles P-C4'-P energy: -83.436 tors. eta vs tors. theta energy: -83.999 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1378.934574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.934574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.239087 (E_RNA) where: Base-Base interactions energy: -929.642 where: short stacking energy: -391.157 Base-Backbone interact. energy: 5.010 local terms energy: -458.607743 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -92.377 flat angles C4'-P-C4' energy: -129.314 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2476.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.173884 (E_RNA) where: Base-Base interactions energy: -1722.364 where: short stacking energy: -690.866 Base-Backbone interact. energy: -4.283 local terms energy: -751.526697 where: bonds (distance) C4'-P energy: -135.285 bonds (distance) P-C4' energy: -121.731 flat angles C4'-P-C4' energy: -162.538 flat angles P-C4'-P energy: -111.611 tors. eta vs tors. theta energy: -220.361 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2284.424301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.424301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.992941 (E_RNA) where: Base-Base interactions energy: -1565.458 where: short stacking energy: -650.882 Base-Backbone interact. energy: 1.452 local terms energy: -721.986243 where: bonds (distance) C4'-P energy: -133.135 bonds (distance) P-C4' energy: -135.828 flat angles C4'-P-C4' energy: -158.161 flat angles P-C4'-P energy: -102.421 tors. eta vs tors. theta energy: -192.441 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2267.324799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.324799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.625119 (E_RNA) where: Base-Base interactions energy: -1561.043 where: short stacking energy: -639.468 Base-Backbone interact. energy: -2.460 local terms energy: -706.122549 where: bonds (distance) C4'-P energy: -134.773 bonds (distance) P-C4' energy: -133.098 flat angles C4'-P-C4' energy: -147.780 flat angles P-C4'-P energy: -102.313 tors. eta vs tors. theta energy: -188.159 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2046.517309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.517309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.478213 (E_RNA) where: Base-Base interactions energy: -1403.664 where: short stacking energy: -602.357 Base-Backbone interact. energy: -2.714 local terms energy: -644.100554 where: bonds (distance) C4'-P energy: -123.051 bonds (distance) P-C4' energy: -125.471 flat angles C4'-P-C4' energy: -133.906 flat angles P-C4'-P energy: -90.232 tors. eta vs tors. theta energy: -171.440 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1908.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.182592 (E_RNA) where: Base-Base interactions energy: -1285.864 where: short stacking energy: -543.108 Base-Backbone interact. energy: 1.919 local terms energy: -631.237249 where: bonds (distance) C4'-P energy: -116.294 bonds (distance) P-C4' energy: -134.885 flat angles C4'-P-C4' energy: -132.428 flat angles P-C4'-P energy: -80.217 tors. eta vs tors. theta energy: -167.413 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1913.823697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.823697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.132911 (E_RNA) where: Base-Base interactions energy: -1261.453 where: short stacking energy: -526.228 Base-Backbone interact. energy: 1.283 local terms energy: -655.962773 where: bonds (distance) C4'-P energy: -114.096 bonds (distance) P-C4' energy: -146.425 flat angles C4'-P-C4' energy: -145.693 flat angles P-C4'-P energy: -91.486 tors. eta vs tors. theta energy: -158.262 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1628.911924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.911924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.204638 (E_RNA) where: Base-Base interactions energy: -1059.281 where: short stacking energy: -454.391 Base-Backbone interact. energy: -0.742 local terms energy: -574.181963 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -124.242 flat angles C4'-P-C4' energy: -117.171 flat angles P-C4'-P energy: -79.470 tors. eta vs tors. theta energy: -130.258 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1495.456999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.456999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.458731 (E_RNA) where: Base-Base interactions energy: -984.911 where: short stacking energy: -414.756 Base-Backbone interact. energy: -2.900 local terms energy: -509.647405 where: bonds (distance) C4'-P energy: -106.936 bonds (distance) P-C4' energy: -115.784 flat angles C4'-P-C4' energy: -105.720 flat angles P-C4'-P energy: -71.279 tors. eta vs tors. theta energy: -109.928 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1401.054516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.054516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.173277 (E_RNA) where: Base-Base interactions energy: -918.590 where: short stacking energy: -377.629 Base-Backbone interact. energy: -0.124 local terms energy: -489.459599 where: bonds (distance) C4'-P energy: -107.995 bonds (distance) P-C4' energy: -100.827 flat angles C4'-P-C4' energy: -107.490 flat angles P-C4'-P energy: -77.392 tors. eta vs tors. theta energy: -95.755 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1343.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.562109 (E_RNA) where: Base-Base interactions energy: -905.015 where: short stacking energy: -347.620 Base-Backbone interact. energy: -2.367 local terms energy: -439.179574 where: bonds (distance) C4'-P energy: -95.486 bonds (distance) P-C4' energy: -111.569 flat angles C4'-P-C4' energy: -92.779 flat angles P-C4'-P energy: -75.463 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2455.676431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.676431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.544591 (E_RNA) where: Base-Base interactions energy: -1678.361 where: short stacking energy: -691.904 Base-Backbone interact. energy: -7.893 local terms energy: -771.290706 where: bonds (distance) C4'-P energy: -144.337 bonds (distance) P-C4' energy: -147.021 flat angles C4'-P-C4' energy: -159.409 flat angles P-C4'-P energy: -97.532 tors. eta vs tors. theta energy: -222.991 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2276.490821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.490821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.018235 (E_RNA) where: Base-Base interactions energy: -1547.318 where: short stacking energy: -653.035 Base-Backbone interact. energy: -4.922 local terms energy: -725.777576 where: bonds (distance) C4'-P energy: -127.323 bonds (distance) P-C4' energy: -141.628 flat angles C4'-P-C4' energy: -154.998 flat angles P-C4'-P energy: -98.680 tors. eta vs tors. theta energy: -203.149 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2290.284701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.284701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.767560 (E_RNA) where: Base-Base interactions energy: -1545.638 where: short stacking energy: -657.335 Base-Backbone interact. energy: -3.428 local terms energy: -742.702043 where: bonds (distance) C4'-P energy: -128.362 bonds (distance) P-C4' energy: -131.233 flat angles C4'-P-C4' energy: -155.408 flat angles P-C4'-P energy: -111.419 tors. eta vs tors. theta energy: -216.280 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2059.092322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.092322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.033327 (E_RNA) where: Base-Base interactions energy: -1387.868 where: short stacking energy: -579.512 Base-Backbone interact. energy: -1.164 local terms energy: -675.001281 where: bonds (distance) C4'-P energy: -132.879 bonds (distance) P-C4' energy: -120.948 flat angles C4'-P-C4' energy: -155.078 flat angles P-C4'-P energy: -104.732 tors. eta vs tors. theta energy: -161.365 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1933.707417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.707417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.843554 (E_RNA) where: Base-Base interactions energy: -1288.225 where: short stacking energy: -551.607 Base-Backbone interact. energy: -2.069 local terms energy: -654.549744 where: bonds (distance) C4'-P energy: -128.928 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -141.472 flat angles P-C4'-P energy: -91.692 tors. eta vs tors. theta energy: -165.922 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1863.458164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.458164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.330775 (E_RNA) where: Base-Base interactions energy: -1240.582 where: short stacking energy: -547.059 Base-Backbone interact. energy: 1.184 local terms energy: -626.932692 where: bonds (distance) C4'-P energy: -109.759 bonds (distance) P-C4' energy: -120.333 flat angles C4'-P-C4' energy: -141.782 flat angles P-C4'-P energy: -102.967 tors. eta vs tors. theta energy: -152.092 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1594.600698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.600698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.614620 (E_RNA) where: Base-Base interactions energy: -1063.201 where: short stacking energy: -451.422 Base-Backbone interact. energy: -3.446 local terms energy: -535.967565 where: bonds (distance) C4'-P energy: -103.887 bonds (distance) P-C4' energy: -130.900 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -83.485 tors. eta vs tors. theta energy: -104.864 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1476.683119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.683119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.247774 (E_RNA) where: Base-Base interactions energy: -984.595 where: short stacking energy: -418.521 Base-Backbone interact. energy: 3.542 local terms energy: -498.194025 where: bonds (distance) C4'-P energy: -100.851 bonds (distance) P-C4' energy: -112.546 flat angles C4'-P-C4' energy: -126.920 flat angles P-C4'-P energy: -73.683 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1431.030960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.030960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.932503 (E_RNA) where: Base-Base interactions energy: -950.091 where: short stacking energy: -366.498 Base-Backbone interact. energy: 7.600 local terms energy: -491.442299 where: bonds (distance) C4'-P energy: -110.558 bonds (distance) P-C4' energy: -119.995 flat angles C4'-P-C4' energy: -117.749 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1246.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.997665 (E_RNA) where: Base-Base interactions energy: -801.805 where: short stacking energy: -375.536 Base-Backbone interact. energy: 1.245 local terms energy: -458.436967 where: bonds (distance) C4'-P energy: -91.637 bonds (distance) P-C4' energy: -114.842 flat angles C4'-P-C4' energy: -93.595 flat angles P-C4'-P energy: -68.116 tors. eta vs tors. theta energy: -90.247 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2457.693187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.693187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.518330 (E_RNA) where: Base-Base interactions energy: -1667.794 where: short stacking energy: -701.243 Base-Backbone interact. energy: -3.067 local terms energy: -788.657220 where: bonds (distance) C4'-P energy: -148.479 bonds (distance) P-C4' energy: -144.372 flat angles C4'-P-C4' energy: -165.230 flat angles P-C4'-P energy: -116.183 tors. eta vs tors. theta energy: -214.393 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2305.110650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.110650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.392705 (E_RNA) where: Base-Base interactions energy: -1566.774 where: short stacking energy: -667.924 Base-Backbone interact. energy: -2.542 local terms energy: -737.076846 where: bonds (distance) C4'-P energy: -143.624 bonds (distance) P-C4' energy: -140.314 flat angles C4'-P-C4' energy: -157.624 flat angles P-C4'-P energy: -94.055 tors. eta vs tors. theta energy: -201.459 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2273.674622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.674622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.147852 (E_RNA) where: Base-Base interactions energy: -1559.748 where: short stacking energy: -651.072 Base-Backbone interact. energy: -4.238 local terms energy: -711.161380 where: bonds (distance) C4'-P energy: -108.279 bonds (distance) P-C4' energy: -120.738 flat angles C4'-P-C4' energy: -160.676 flat angles P-C4'-P energy: -110.150 tors. eta vs tors. theta energy: -211.318 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2027.390386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.390386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.717863 (E_RNA) where: Base-Base interactions energy: -1350.855 where: short stacking energy: -562.288 Base-Backbone interact. energy: -2.489 local terms energy: -682.374171 where: bonds (distance) C4'-P energy: -131.675 bonds (distance) P-C4' energy: -137.768 flat angles C4'-P-C4' energy: -145.635 flat angles P-C4'-P energy: -101.747 tors. eta vs tors. theta energy: -165.549 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1883.531880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.531880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.790137 (E_RNA) where: Base-Base interactions energy: -1258.422 where: short stacking energy: -532.884 Base-Backbone interact. energy: 0.453 local terms energy: -631.821243 where: bonds (distance) C4'-P energy: -107.370 bonds (distance) P-C4' energy: -124.499 flat angles C4'-P-C4' energy: -141.236 flat angles P-C4'-P energy: -92.032 tors. eta vs tors. theta energy: -166.685 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1887.732768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.551440 (E_RNA) where: Base-Base interactions energy: -1266.431 where: short stacking energy: -531.478 Base-Backbone interact. energy: 0.298 local terms energy: -624.418527 where: bonds (distance) C4'-P energy: -117.368 bonds (distance) P-C4' energy: -133.524 flat angles C4'-P-C4' energy: -134.868 flat angles P-C4'-P energy: -84.600 tors. eta vs tors. theta energy: -154.060 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1610.872690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.872690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.785080 (E_RNA) where: Base-Base interactions energy: -1036.806 where: short stacking energy: -439.207 Base-Backbone interact. energy: -3.463 local terms energy: -576.516065 where: bonds (distance) C4'-P energy: -125.647 bonds (distance) P-C4' energy: -134.440 flat angles C4'-P-C4' energy: -119.906 flat angles P-C4'-P energy: -75.993 tors. eta vs tors. theta energy: -120.529 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1559.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.375497 (E_RNA) where: Base-Base interactions energy: -999.881 where: short stacking energy: -444.794 Base-Backbone interact. energy: 2.262 local terms energy: -563.756379 where: bonds (distance) C4'-P energy: -108.426 bonds (distance) P-C4' energy: -118.680 flat angles C4'-P-C4' energy: -137.609 flat angles P-C4'-P energy: -84.010 tors. eta vs tors. theta energy: -115.032 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1435.113076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.113076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.679709 (E_RNA) where: Base-Base interactions energy: -960.956 where: short stacking energy: -381.567 Base-Backbone interact. energy: 3.011 local terms energy: -479.734196 where: bonds (distance) C4'-P energy: -100.961 bonds (distance) P-C4' energy: -131.313 flat angles C4'-P-C4' energy: -110.574 flat angles P-C4'-P energy: -56.744 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1302.778890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.778890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.808234 (E_RNA) where: Base-Base interactions energy: -872.423 where: short stacking energy: -355.651 Base-Backbone interact. energy: -2.356 local terms energy: -447.029123 where: bonds (distance) C4'-P energy: -112.593 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -99.380 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 19.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2453.515355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.515355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.049201 (E_RNA) where: Base-Base interactions energy: -1683.155 where: short stacking energy: -708.398 Base-Backbone interact. energy: -6.064 local terms energy: -765.829370 where: bonds (distance) C4'-P energy: -139.929 bonds (distance) P-C4' energy: -142.985 flat angles C4'-P-C4' energy: -162.700 flat angles P-C4'-P energy: -109.857 tors. eta vs tors. theta energy: -210.359 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2293.495460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.495460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.691392 (E_RNA) where: Base-Base interactions energy: -1566.265 where: short stacking energy: -659.863 Base-Backbone interact. energy: -5.754 local terms energy: -722.672443 where: bonds (distance) C4'-P energy: -126.576 bonds (distance) P-C4' energy: -133.797 flat angles C4'-P-C4' energy: -164.603 flat angles P-C4'-P energy: -101.255 tors. eta vs tors. theta energy: -196.442 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2280.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.898319 (E_RNA) where: Base-Base interactions energy: -1561.660 where: short stacking energy: -654.804 Base-Backbone interact. energy: -5.855 local terms energy: -716.383241 where: bonds (distance) C4'-P energy: -124.432 bonds (distance) P-C4' energy: -131.325 flat angles C4'-P-C4' energy: -150.740 flat angles P-C4'-P energy: -102.495 tors. eta vs tors. theta energy: -207.392 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2084.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.593334 (E_RNA) where: Base-Base interactions energy: -1402.582 where: short stacking energy: -588.765 Base-Backbone interact. energy: -2.265 local terms energy: -688.745798 where: bonds (distance) C4'-P energy: -120.369 bonds (distance) P-C4' energy: -120.393 flat angles C4'-P-C4' energy: -156.568 flat angles P-C4'-P energy: -103.282 tors. eta vs tors. theta energy: -188.133 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1898.976829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.976829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.159385 (E_RNA) where: Base-Base interactions energy: -1297.238 where: short stacking energy: -533.010 Base-Backbone interact. energy: 4.627 local terms energy: -611.548857 where: bonds (distance) C4'-P energy: -119.787 bonds (distance) P-C4' energy: -134.214 flat angles C4'-P-C4' energy: -144.612 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -153.108 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1859.466872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.466872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.490361 (E_RNA) where: Base-Base interactions energy: -1270.704 where: short stacking energy: -560.923 Base-Backbone interact. energy: -3.719 local terms energy: -590.066907 where: bonds (distance) C4'-P energy: -106.155 bonds (distance) P-C4' energy: -119.006 flat angles C4'-P-C4' energy: -133.992 flat angles P-C4'-P energy: -92.572 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1609.388183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.388183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.580660 (E_RNA) where: Base-Base interactions energy: -1058.161 where: short stacking energy: -452.818 Base-Backbone interact. energy: -1.074 local terms energy: -556.345296 where: bonds (distance) C4'-P energy: -117.324 bonds (distance) P-C4' energy: -116.428 flat angles C4'-P-C4' energy: -133.114 flat angles P-C4'-P energy: -72.710 tors. eta vs tors. theta energy: -116.769 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1461.030084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.030084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.762487 (E_RNA) where: Base-Base interactions energy: -964.140 where: short stacking energy: -384.127 Base-Backbone interact. energy: 4.637 local terms energy: -509.260318 where: bonds (distance) C4'-P energy: -119.898 bonds (distance) P-C4' energy: -121.421 flat angles C4'-P-C4' energy: -111.411 flat angles P-C4'-P energy: -68.343 tors. eta vs tors. theta energy: -88.188 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1461.343611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.343611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.655266 (E_RNA) where: Base-Base interactions energy: -992.284 where: short stacking energy: -423.070 Base-Backbone interact. energy: -1.706 local terms energy: -469.664611 where: bonds (distance) C4'-P energy: -108.278 bonds (distance) P-C4' energy: -111.169 flat angles C4'-P-C4' energy: -88.940 flat angles P-C4'-P energy: -70.419 tors. eta vs tors. theta energy: -90.859 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1280.567766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.567766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.416965 (E_RNA) where: Base-Base interactions energy: -809.686 where: short stacking energy: -334.773 Base-Backbone interact. energy: 3.240 local terms energy: -487.970831 where: bonds (distance) C4'-P energy: -109.093 bonds (distance) P-C4' energy: -115.807 flat angles C4'-P-C4' energy: -112.355 flat angles P-C4'-P energy: -66.410 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2496.107549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.107549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.902231 (E_RNA) where: Base-Base interactions energy: -1701.772 where: short stacking energy: -709.267 Base-Backbone interact. energy: -8.211 local terms energy: -787.918907 where: bonds (distance) C4'-P energy: -149.208 bonds (distance) P-C4' energy: -140.629 flat angles C4'-P-C4' energy: -157.549 flat angles P-C4'-P energy: -113.581 tors. eta vs tors. theta energy: -226.953 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2301.860109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.860109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.189918 (E_RNA) where: Base-Base interactions energy: -1554.111 where: short stacking energy: -654.486 Base-Backbone interact. energy: -1.843 local terms energy: -747.235659 where: bonds (distance) C4'-P energy: -147.141 bonds (distance) P-C4' energy: -141.547 flat angles C4'-P-C4' energy: -155.944 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -199.670 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2272.608823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.608823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.638476 (E_RNA) where: Base-Base interactions energy: -1554.065 where: short stacking energy: -642.817 Base-Backbone interact. energy: -1.960 local terms energy: -720.613377 where: bonds (distance) C4'-P energy: -134.470 bonds (distance) P-C4' energy: -137.094 flat angles C4'-P-C4' energy: -152.611 flat angles P-C4'-P energy: -97.602 tors. eta vs tors. theta energy: -198.837 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2071.264014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.264014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.905001 (E_RNA) where: Base-Base interactions energy: -1431.412 where: short stacking energy: -594.253 Base-Backbone interact. energy: -0.337 local terms energy: -649.156124 where: bonds (distance) C4'-P energy: -113.632 bonds (distance) P-C4' energy: -122.275 flat angles C4'-P-C4' energy: -143.098 flat angles P-C4'-P energy: -90.637 tors. eta vs tors. theta energy: -179.514 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1920.548451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.548451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.907729 (E_RNA) where: Base-Base interactions energy: -1274.210 where: short stacking energy: -560.625 Base-Backbone interact. energy: -2.509 local terms energy: -655.188626 where: bonds (distance) C4'-P energy: -129.071 bonds (distance) P-C4' energy: -115.859 flat angles C4'-P-C4' energy: -149.873 flat angles P-C4'-P energy: -102.391 tors. eta vs tors. theta energy: -157.994 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1900.970379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.970379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.411013 (E_RNA) where: Base-Base interactions energy: -1291.734 where: short stacking energy: -543.209 Base-Backbone interact. energy: 2.577 local terms energy: -614.254037 where: bonds (distance) C4'-P energy: -131.922 bonds (distance) P-C4' energy: -122.698 flat angles C4'-P-C4' energy: -135.124 flat angles P-C4'-P energy: -79.976 tors. eta vs tors. theta energy: -144.534 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1627.668833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.668833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.114161 (E_RNA) where: Base-Base interactions energy: -1069.340 where: short stacking energy: -466.702 Base-Backbone interact. energy: -1.350 local terms energy: -564.423567 where: bonds (distance) C4'-P energy: -104.912 bonds (distance) P-C4' energy: -115.727 flat angles C4'-P-C4' energy: -137.680 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -131.072 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1475.068476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.068476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.219678 (E_RNA) where: Base-Base interactions energy: -988.667 where: short stacking energy: -416.161 Base-Backbone interact. energy: -1.975 local terms energy: -486.577231 where: bonds (distance) C4'-P energy: -99.008 bonds (distance) P-C4' energy: -118.832 flat angles C4'-P-C4' energy: -116.280 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -83.333 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1462.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.514510 (E_RNA) where: Base-Base interactions energy: -965.740 where: short stacking energy: -423.085 Base-Backbone interact. energy: -3.502 local terms energy: -496.272561 where: bonds (distance) C4'-P energy: -104.051 bonds (distance) P-C4' energy: -105.863 flat angles C4'-P-C4' energy: -117.897 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: -101.047 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1288.925793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.925793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.085521 (E_RNA) where: Base-Base interactions energy: -835.241 where: short stacking energy: -369.131 Base-Backbone interact. energy: 2.220 local terms energy: -466.064970 where: bonds (distance) C4'-P energy: -106.485 bonds (distance) P-C4' energy: -107.611 flat angles C4'-P-C4' energy: -112.242 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2472.792892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.792892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.986206 (E_RNA) where: Base-Base interactions energy: -1722.148 where: short stacking energy: -711.152 Base-Backbone interact. energy: -1.973 local terms energy: -750.864920 where: bonds (distance) C4'-P energy: -121.731 bonds (distance) P-C4' energy: -131.375 flat angles C4'-P-C4' energy: -168.935 flat angles P-C4'-P energy: -105.942 tors. eta vs tors. theta energy: -222.883 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2296.911937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.911937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.750566 (E_RNA) where: Base-Base interactions energy: -1572.799 where: short stacking energy: -679.541 Base-Backbone interact. energy: -4.500 local terms energy: -721.451618 where: bonds (distance) C4'-P energy: -120.479 bonds (distance) P-C4' energy: -138.666 flat angles C4'-P-C4' energy: -162.259 flat angles P-C4'-P energy: -110.320 tors. eta vs tors. theta energy: -189.729 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2262.542965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.542965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.724846 (E_RNA) where: Base-Base interactions energy: -1568.627 where: short stacking energy: -651.705 Base-Backbone interact. energy: 0.904 local terms energy: -699.001894 where: bonds (distance) C4'-P energy: -136.287 bonds (distance) P-C4' energy: -133.766 flat angles C4'-P-C4' energy: -143.851 flat angles P-C4'-P energy: -90.078 tors. eta vs tors. theta energy: -195.021 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2058.998986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.998986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.439042 (E_RNA) where: Base-Base interactions energy: -1423.930 where: short stacking energy: -594.122 Base-Backbone interact. energy: -1.839 local terms energy: -643.670657 where: bonds (distance) C4'-P energy: -112.934 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -139.750 flat angles P-C4'-P energy: -95.342 tors. eta vs tors. theta energy: -168.497 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1955.531028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.531028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.233231 (E_RNA) where: Base-Base interactions energy: -1313.375 where: short stacking energy: -584.947 Base-Backbone interact. energy: 3.034 local terms energy: -650.892901 where: bonds (distance) C4'-P energy: -134.725 bonds (distance) P-C4' energy: -117.437 flat angles C4'-P-C4' energy: -144.342 flat angles P-C4'-P energy: -100.267 tors. eta vs tors. theta energy: -154.122 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1885.816502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.816502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.094714 (E_RNA) where: Base-Base interactions energy: -1274.382 where: short stacking energy: -540.376 Base-Backbone interact. energy: -0.717 local terms energy: -612.995997 where: bonds (distance) C4'-P energy: -110.237 bonds (distance) P-C4' energy: -125.924 flat angles C4'-P-C4' energy: -123.709 flat angles P-C4'-P energy: -97.301 tors. eta vs tors. theta energy: -155.824 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1658.876574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.876574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.446621 (E_RNA) where: Base-Base interactions energy: -1094.152 where: short stacking energy: -472.898 Base-Backbone interact. energy: 2.261 local terms energy: -574.556156 where: bonds (distance) C4'-P energy: -109.675 bonds (distance) P-C4' energy: -120.911 flat angles C4'-P-C4' energy: -143.770 flat angles P-C4'-P energy: -75.878 tors. eta vs tors. theta energy: -124.323 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1488.351824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.351824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.844144 (E_RNA) where: Base-Base interactions energy: -991.295 where: short stacking energy: -402.535 Base-Backbone interact. energy: 4.809 local terms energy: -504.357536 where: bonds (distance) C4'-P energy: -104.937 bonds (distance) P-C4' energy: -128.591 flat angles C4'-P-C4' energy: -116.915 flat angles P-C4'-P energy: -73.113 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1429.775166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.775166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.966987 (E_RNA) where: Base-Base interactions energy: -917.814 where: short stacking energy: -357.712 Base-Backbone interact. energy: -0.469 local terms energy: -513.684314 where: bonds (distance) C4'-P energy: -133.214 bonds (distance) P-C4' energy: -111.635 flat angles C4'-P-C4' energy: -114.268 flat angles P-C4'-P energy: -81.433 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1313.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.307916 (E_RNA) where: Base-Base interactions energy: -854.822 where: short stacking energy: -353.065 Base-Backbone interact. energy: -2.555 local terms energy: -468.931016 where: bonds (distance) C4'-P energy: -125.722 bonds (distance) P-C4' energy: -105.282 flat angles C4'-P-C4' energy: -98.331 flat angles P-C4'-P energy: -58.044 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 13.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2438.628183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.628183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.058405 (E_RNA) where: Base-Base interactions energy: -1691.944 where: short stacking energy: -712.863 Base-Backbone interact. energy: -5.893 local terms energy: -742.221167 where: bonds (distance) C4'-P energy: -131.825 bonds (distance) P-C4' energy: -119.669 flat angles C4'-P-C4' energy: -163.216 flat angles P-C4'-P energy: -104.695 tors. eta vs tors. theta energy: -222.816 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2284.001735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.001735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.274424 (E_RNA) where: Base-Base interactions energy: -1549.550 where: short stacking energy: -655.227 Base-Backbone interact. energy: -3.151 local terms energy: -732.573857 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -142.025 flat angles C4'-P-C4' energy: -154.324 flat angles P-C4'-P energy: -109.124 tors. eta vs tors. theta energy: -199.941 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2272.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.692169 (E_RNA) where: Base-Base interactions energy: -1536.969 where: short stacking energy: -644.154 Base-Backbone interact. energy: -2.029 local terms energy: -735.693569 where: bonds (distance) C4'-P energy: -133.775 bonds (distance) P-C4' energy: -155.849 flat angles C4'-P-C4' energy: -149.952 flat angles P-C4'-P energy: -101.843 tors. eta vs tors. theta energy: -194.275 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2087.414102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.414102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.062569 (E_RNA) where: Base-Base interactions energy: -1433.051 where: short stacking energy: -626.200 Base-Backbone interact. energy: -1.932 local terms energy: -664.079750 where: bonds (distance) C4'-P energy: -113.469 bonds (distance) P-C4' energy: -128.050 flat angles C4'-P-C4' energy: -142.484 flat angles P-C4'-P energy: -104.987 tors. eta vs tors. theta energy: -175.090 Dist. restrs. and SS energy: 11.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1991.307564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.307564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.765826 (E_RNA) where: Base-Base interactions energy: -1341.790 where: short stacking energy: -588.197 Base-Backbone interact. energy: -8.342 local terms energy: -643.634309 where: bonds (distance) C4'-P energy: -115.616 bonds (distance) P-C4' energy: -128.646 flat angles C4'-P-C4' energy: -138.488 flat angles P-C4'-P energy: -89.505 tors. eta vs tors. theta energy: -171.379 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1878.602230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.602230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.662449 (E_RNA) where: Base-Base interactions energy: -1273.193 where: short stacking energy: -542.388 Base-Backbone interact. energy: -1.168 local terms energy: -609.301974 where: bonds (distance) C4'-P energy: -117.034 bonds (distance) P-C4' energy: -102.376 flat angles C4'-P-C4' energy: -148.157 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -155.951 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1609.919446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.919446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.621441 (E_RNA) where: Base-Base interactions energy: -1061.516 where: short stacking energy: -447.714 Base-Backbone interact. energy: 3.434 local terms energy: -556.539339 where: bonds (distance) C4'-P energy: -115.563 bonds (distance) P-C4' energy: -118.781 flat angles C4'-P-C4' energy: -128.611 flat angles P-C4'-P energy: -76.214 tors. eta vs tors. theta energy: -117.370 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1510.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.074046 (E_RNA) where: Base-Base interactions energy: -984.541 where: short stacking energy: -436.517 Base-Backbone interact. energy: 2.033 local terms energy: -532.565737 where: bonds (distance) C4'-P energy: -113.076 bonds (distance) P-C4' energy: -99.576 flat angles C4'-P-C4' energy: -110.362 flat angles P-C4'-P energy: -86.931 tors. eta vs tors. theta energy: -122.621 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1426.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.319809 (E_RNA) where: Base-Base interactions energy: -946.352 where: short stacking energy: -392.772 Base-Backbone interact. energy: -1.443 local terms energy: -481.525284 where: bonds (distance) C4'-P energy: -84.884 bonds (distance) P-C4' energy: -113.867 flat angles C4'-P-C4' energy: -119.501 flat angles P-C4'-P energy: -78.025 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1284.644649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.644649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.966888 (E_RNA) where: Base-Base interactions energy: -822.190 where: short stacking energy: -327.314 Base-Backbone interact. energy: 4.800 local terms energy: -476.577469 where: bonds (distance) C4'-P energy: -109.807 bonds (distance) P-C4' energy: -115.663 flat angles C4'-P-C4' energy: -126.516 flat angles P-C4'-P energy: -65.327 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2430.750087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.750087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.203298 (E_RNA) where: Base-Base interactions energy: -1679.095 where: short stacking energy: -697.560 Base-Backbone interact. energy: -2.649 local terms energy: -750.460037 where: bonds (distance) C4'-P energy: -134.921 bonds (distance) P-C4' energy: -136.536 flat angles C4'-P-C4' energy: -163.345 flat angles P-C4'-P energy: -105.908 tors. eta vs tors. theta energy: -209.751 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2306.902597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.902597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.020523 (E_RNA) where: Base-Base interactions energy: -1585.660 where: short stacking energy: -662.380 Base-Backbone interact. energy: -3.183 local terms energy: -720.177384 where: bonds (distance) C4'-P energy: -127.763 bonds (distance) P-C4' energy: -138.097 flat angles C4'-P-C4' energy: -153.383 flat angles P-C4'-P energy: -103.171 tors. eta vs tors. theta energy: -197.763 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2229.218038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.218038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.307615 (E_RNA) where: Base-Base interactions energy: -1479.198 where: short stacking energy: -667.056 Base-Backbone interact. energy: -2.593 local terms energy: -749.516153 where: bonds (distance) C4'-P energy: -141.633 bonds (distance) P-C4' energy: -140.323 flat angles C4'-P-C4' energy: -153.487 flat angles P-C4'-P energy: -104.865 tors. eta vs tors. theta energy: -209.208 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2081.071637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.071637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.128029 (E_RNA) where: Base-Base interactions energy: -1420.986 where: short stacking energy: -593.235 Base-Backbone interact. energy: -2.444 local terms energy: -668.697559 where: bonds (distance) C4'-P energy: -120.916 bonds (distance) P-C4' energy: -129.710 flat angles C4'-P-C4' energy: -150.830 flat angles P-C4'-P energy: -87.155 tors. eta vs tors. theta energy: -180.087 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1939.961184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.961184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.683213 (E_RNA) where: Base-Base interactions energy: -1287.698 where: short stacking energy: -556.771 Base-Backbone interact. energy: -1.702 local terms energy: -655.283502 where: bonds (distance) C4'-P energy: -118.966 bonds (distance) P-C4' energy: -130.946 flat angles C4'-P-C4' energy: -136.559 flat angles P-C4'-P energy: -90.590 tors. eta vs tors. theta energy: -178.223 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1808.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.554576 (E_RNA) where: Base-Base interactions energy: -1186.438 where: short stacking energy: -531.124 Base-Backbone interact. energy: 0.610 local terms energy: -632.726648 where: bonds (distance) C4'-P energy: -125.818 bonds (distance) P-C4' energy: -121.825 flat angles C4'-P-C4' energy: -134.147 flat angles P-C4'-P energy: -91.636 tors. eta vs tors. theta energy: -159.302 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1607.241697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.241697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.173352 (E_RNA) where: Base-Base interactions energy: -1040.265 where: short stacking energy: -448.727 Base-Backbone interact. energy: -3.368 local terms energy: -570.540155 where: bonds (distance) C4'-P energy: -104.936 bonds (distance) P-C4' energy: -137.151 flat angles C4'-P-C4' energy: -132.324 flat angles P-C4'-P energy: -76.630 tors. eta vs tors. theta energy: -119.499 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1520.811340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.811340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.167126 (E_RNA) where: Base-Base interactions energy: -980.260 where: short stacking energy: -415.831 Base-Backbone interact. energy: 1.017 local terms energy: -545.923636 where: bonds (distance) C4'-P energy: -122.357 bonds (distance) P-C4' energy: -106.877 flat angles C4'-P-C4' energy: -140.508 flat angles P-C4'-P energy: -80.914 tors. eta vs tors. theta energy: -95.267 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1394.352425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.352425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.539325 (E_RNA) where: Base-Base interactions energy: -898.663 where: short stacking energy: -390.970 Base-Backbone interact. energy: -0.406 local terms energy: -500.470545 where: bonds (distance) C4'-P energy: -111.335 bonds (distance) P-C4' energy: -115.542 flat angles C4'-P-C4' energy: -95.956 flat angles P-C4'-P energy: -78.866 tors. eta vs tors. theta energy: -98.772 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1343.377872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.377872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.549232 (E_RNA) where: Base-Base interactions energy: -913.282 where: short stacking energy: -370.714 Base-Backbone interact. energy: 2.677 local terms energy: -448.944828 where: bonds (distance) C4'-P energy: -109.277 bonds (distance) P-C4' energy: -108.936 flat angles C4'-P-C4' energy: -82.372 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -89.413 Dist. restrs. and SS energy: 16.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2444.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.866210 (E_RNA) where: Base-Base interactions energy: -1682.734 where: short stacking energy: -682.664 Base-Backbone interact. energy: -4.861 local terms energy: -759.271413 where: bonds (distance) C4'-P energy: -148.108 bonds (distance) P-C4' energy: -134.967 flat angles C4'-P-C4' energy: -156.711 flat angles P-C4'-P energy: -106.392 tors. eta vs tors. theta energy: -213.094 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2354.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.402595 (E_RNA) where: Base-Base interactions energy: -1624.777 where: short stacking energy: -692.485 Base-Backbone interact. energy: 3.366 local terms energy: -734.991219 where: bonds (distance) C4'-P energy: -128.273 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -154.174 flat angles P-C4'-P energy: -107.750 tors. eta vs tors. theta energy: -219.002 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2233.568344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.568344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.222034 (E_RNA) where: Base-Base interactions energy: -1541.120 where: short stacking energy: -647.562 Base-Backbone interact. energy: -3.831 local terms energy: -690.270762 where: bonds (distance) C4'-P energy: -133.595 bonds (distance) P-C4' energy: -118.336 flat angles C4'-P-C4' energy: -144.328 flat angles P-C4'-P energy: -96.639 tors. eta vs tors. theta energy: -197.374 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2124.503603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.503603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.394991 (E_RNA) where: Base-Base interactions energy: -1485.088 where: short stacking energy: -602.561 Base-Backbone interact. energy: 0.043 local terms energy: -647.349335 where: bonds (distance) C4'-P energy: -130.353 bonds (distance) P-C4' energy: -122.562 flat angles C4'-P-C4' energy: -140.688 flat angles P-C4'-P energy: -70.521 tors. eta vs tors. theta energy: -183.226 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1938.041336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.041336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.830437 (E_RNA) where: Base-Base interactions energy: -1315.304 where: short stacking energy: -563.928 Base-Backbone interact. energy: 0.051 local terms energy: -628.576792 where: bonds (distance) C4'-P energy: -115.318 bonds (distance) P-C4' energy: -114.398 flat angles C4'-P-C4' energy: -151.537 flat angles P-C4'-P energy: -94.734 tors. eta vs tors. theta energy: -152.589 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1815.486303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.486303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.802872 (E_RNA) where: Base-Base interactions energy: -1210.780 where: short stacking energy: -516.461 Base-Backbone interact. energy: 0.614 local terms energy: -618.637473 where: bonds (distance) C4'-P energy: -132.221 bonds (distance) P-C4' energy: -121.538 flat angles C4'-P-C4' energy: -125.250 flat angles P-C4'-P energy: -73.869 tors. eta vs tors. theta energy: -165.760 Dist. restrs. and SS energy: 13.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1589.339385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.339385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.354481 (E_RNA) where: Base-Base interactions energy: -1026.835 where: short stacking energy: -434.133 Base-Backbone interact. energy: -1.968 local terms energy: -565.551752 where: bonds (distance) C4'-P energy: -115.415 bonds (distance) P-C4' energy: -128.054 flat angles C4'-P-C4' energy: -132.557 flat angles P-C4'-P energy: -73.691 tors. eta vs tors. theta energy: -115.834 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1529.793718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.793718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.971032 (E_RNA) where: Base-Base interactions energy: -983.364 where: short stacking energy: -412.593 Base-Backbone interact. energy: -0.584 local terms energy: -549.023347 where: bonds (distance) C4'-P energy: -101.391 bonds (distance) P-C4' energy: -110.415 flat angles C4'-P-C4' energy: -131.308 flat angles P-C4'-P energy: -81.726 tors. eta vs tors. theta energy: -124.183 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1373.264101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.264101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.358376 (E_RNA) where: Base-Base interactions energy: -871.937 where: short stacking energy: -390.453 Base-Backbone interact. energy: -1.374 local terms energy: -504.047162 where: bonds (distance) C4'-P energy: -112.308 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -117.031 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1309.166086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.166086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.314890 (E_RNA) where: Base-Base interactions energy: -861.296 where: short stacking energy: -351.795 Base-Backbone interact. energy: 2.427 local terms energy: -454.446323 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -109.036 flat angles C4'-P-C4' energy: -118.800 flat angles P-C4'-P energy: -64.216 tors. eta vs tors. theta energy: -75.793 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2447.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.707572 (E_RNA) where: Base-Base interactions energy: -1684.036 where: short stacking energy: -687.944 Base-Backbone interact. energy: -7.634 local terms energy: -758.037249 where: bonds (distance) C4'-P energy: -132.019 bonds (distance) P-C4' energy: -150.867 flat angles C4'-P-C4' energy: -159.136 flat angles P-C4'-P energy: -105.628 tors. eta vs tors. theta energy: -210.387 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2342.806123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.806123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.639295 (E_RNA) where: Base-Base interactions energy: -1592.557 where: short stacking energy: -693.457 Base-Backbone interact. energy: -1.212 local terms energy: -750.870232 where: bonds (distance) C4'-P energy: -136.838 bonds (distance) P-C4' energy: -139.788 flat angles C4'-P-C4' energy: -168.843 flat angles P-C4'-P energy: -95.032 tors. eta vs tors. theta energy: -210.370 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2249.348503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.348503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.093677 (E_RNA) where: Base-Base interactions energy: -1507.880 where: short stacking energy: -615.535 Base-Backbone interact. energy: -4.304 local terms energy: -738.909758 where: bonds (distance) C4'-P energy: -123.067 bonds (distance) P-C4' energy: -149.997 flat angles C4'-P-C4' energy: -156.660 flat angles P-C4'-P energy: -114.273 tors. eta vs tors. theta energy: -194.913 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2107.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.569203 (E_RNA) where: Base-Base interactions energy: -1442.682 where: short stacking energy: -604.564 Base-Backbone interact. energy: -0.741 local terms energy: -675.146437 where: bonds (distance) C4'-P energy: -127.175 bonds (distance) P-C4' energy: -121.087 flat angles C4'-P-C4' energy: -146.290 flat angles P-C4'-P energy: -88.014 tors. eta vs tors. theta energy: -192.581 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1948.789083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.789083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.907395 (E_RNA) where: Base-Base interactions energy: -1295.376 where: short stacking energy: -580.620 Base-Backbone interact. energy: -2.947 local terms energy: -653.584962 where: bonds (distance) C4'-P energy: -107.258 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -146.003 flat angles P-C4'-P energy: -105.416 tors. eta vs tors. theta energy: -163.104 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1863.337690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.031842 (E_RNA) where: Base-Base interactions energy: -1257.521 where: short stacking energy: -532.422 Base-Backbone interact. energy: 0.891 local terms energy: -622.401643 where: bonds (distance) C4'-P energy: -117.049 bonds (distance) P-C4' energy: -123.112 flat angles C4'-P-C4' energy: -127.623 flat angles P-C4'-P energy: -90.988 tors. eta vs tors. theta energy: -163.630 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1661.267669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.267669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.524185 (E_RNA) where: Base-Base interactions energy: -1090.971 where: short stacking energy: -483.450 Base-Backbone interact. energy: -0.713 local terms energy: -576.840162 where: bonds (distance) C4'-P energy: -129.569 bonds (distance) P-C4' energy: -109.450 flat angles C4'-P-C4' energy: -119.726 flat angles P-C4'-P energy: -79.445 tors. eta vs tors. theta energy: -138.650 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1513.428134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.428134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.043009 (E_RNA) where: Base-Base interactions energy: -936.226 where: short stacking energy: -392.416 Base-Backbone interact. energy: -3.139 local terms energy: -577.678279 where: bonds (distance) C4'-P energy: -125.586 bonds (distance) P-C4' energy: -125.249 flat angles C4'-P-C4' energy: -141.336 flat angles P-C4'-P energy: -87.622 tors. eta vs tors. theta energy: -97.884 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1389.575995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.575995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.023881 (E_RNA) where: Base-Base interactions energy: -900.402 where: short stacking energy: -346.909 Base-Backbone interact. energy: -4.280 local terms energy: -491.341913 where: bonds (distance) C4'-P energy: -122.161 bonds (distance) P-C4' energy: -116.665 flat angles C4'-P-C4' energy: -117.539 flat angles P-C4'-P energy: -75.468 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1381.580615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.580615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.961963 (E_RNA) where: Base-Base interactions energy: -901.014 where: short stacking energy: -372.926 Base-Backbone interact. energy: -0.333 local terms energy: -488.615248 where: bonds (distance) C4'-P energy: -108.405 bonds (distance) P-C4' energy: -108.199 flat angles C4'-P-C4' energy: -127.343 flat angles P-C4'-P energy: -71.283 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2447.263506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.263506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.121265 (E_RNA) where: Base-Base interactions energy: -1702.257 where: short stacking energy: -695.211 Base-Backbone interact. energy: 0.892 local terms energy: -747.756278 where: bonds (distance) C4'-P energy: -129.273 bonds (distance) P-C4' energy: -135.771 flat angles C4'-P-C4' energy: -165.767 flat angles P-C4'-P energy: -96.033 tors. eta vs tors. theta energy: -220.912 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2351.537564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.537564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.387624 (E_RNA) where: Base-Base interactions energy: -1594.933 where: short stacking energy: -689.069 Base-Backbone interact. energy: -0.105 local terms energy: -758.349863 where: bonds (distance) C4'-P energy: -133.926 bonds (distance) P-C4' energy: -133.051 flat angles C4'-P-C4' energy: -168.959 flat angles P-C4'-P energy: -108.424 tors. eta vs tors. theta energy: -213.990 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2246.287519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.287519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.767748 (E_RNA) where: Base-Base interactions energy: -1520.473 where: short stacking energy: -659.969 Base-Backbone interact. energy: -2.880 local terms energy: -725.415411 where: bonds (distance) C4'-P energy: -119.369 bonds (distance) P-C4' energy: -146.569 flat angles C4'-P-C4' energy: -158.743 flat angles P-C4'-P energy: -97.462 tors. eta vs tors. theta energy: -203.272 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2152.587753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.698224 (E_RNA) where: Base-Base interactions energy: -1490.846 where: short stacking energy: -657.371 Base-Backbone interact. energy: -3.448 local terms energy: -667.404451 where: bonds (distance) C4'-P energy: -119.223 bonds (distance) P-C4' energy: -126.284 flat angles C4'-P-C4' energy: -134.091 flat angles P-C4'-P energy: -94.513 tors. eta vs tors. theta energy: -193.294 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1934.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.563918 (E_RNA) where: Base-Base interactions energy: -1261.733 where: short stacking energy: -561.128 Base-Backbone interact. energy: -1.135 local terms energy: -675.696222 where: bonds (distance) C4'-P energy: -132.859 bonds (distance) P-C4' energy: -131.728 flat angles C4'-P-C4' energy: -142.215 flat angles P-C4'-P energy: -99.002 tors. eta vs tors. theta energy: -169.893 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1849.034170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.034170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.555571 (E_RNA) where: Base-Base interactions energy: -1235.548 where: short stacking energy: -529.281 Base-Backbone interact. energy: -2.715 local terms energy: -618.292347 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -131.058 flat angles C4'-P-C4' energy: -140.242 flat angles P-C4'-P energy: -86.491 tors. eta vs tors. theta energy: -145.727 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1620.294766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.294766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.002792 (E_RNA) where: Base-Base interactions energy: -1059.499 where: short stacking energy: -478.066 Base-Backbone interact. energy: -2.334 local terms energy: -571.170192 where: bonds (distance) C4'-P energy: -103.524 bonds (distance) P-C4' energy: -120.754 flat angles C4'-P-C4' energy: -145.343 flat angles P-C4'-P energy: -70.675 tors. eta vs tors. theta energy: -130.875 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1516.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.674621 (E_RNA) where: Base-Base interactions energy: -970.054 where: short stacking energy: -422.397 Base-Backbone interact. energy: -1.857 local terms energy: -546.763890 where: bonds (distance) C4'-P energy: -114.402 bonds (distance) P-C4' energy: -111.029 flat angles C4'-P-C4' energy: -135.918 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1441.423255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.423255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.800154 (E_RNA) where: Base-Base interactions energy: -968.135 where: short stacking energy: -429.847 Base-Backbone interact. energy: 6.277 local terms energy: -481.941167 where: bonds (distance) C4'-P energy: -102.073 bonds (distance) P-C4' energy: -95.422 flat angles C4'-P-C4' energy: -117.357 flat angles P-C4'-P energy: -74.405 tors. eta vs tors. theta energy: -92.685 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1349.181371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.181371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.368250 (E_RNA) where: Base-Base interactions energy: -902.544 where: short stacking energy: -371.100 Base-Backbone interact. energy: -2.980 local terms energy: -448.843388 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -84.248 flat angles C4'-P-C4' energy: -111.431 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2464.045171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.045171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.196928 (E_RNA) where: Base-Base interactions energy: -1696.052 where: short stacking energy: -693.409 Base-Backbone interact. energy: -5.292 local terms energy: -764.853449 where: bonds (distance) C4'-P energy: -128.900 bonds (distance) P-C4' energy: -151.525 flat angles C4'-P-C4' energy: -168.157 flat angles P-C4'-P energy: -101.139 tors. eta vs tors. theta energy: -215.132 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2296.904718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.904718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.292911 (E_RNA) where: Base-Base interactions energy: -1582.499 where: short stacking energy: -655.893 Base-Backbone interact. energy: -3.723 local terms energy: -712.071550 where: bonds (distance) C4'-P energy: -123.642 bonds (distance) P-C4' energy: -130.189 flat angles C4'-P-C4' energy: -151.198 flat angles P-C4'-P energy: -100.889 tors. eta vs tors. theta energy: -206.154 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2247.046724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.046724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.602814 (E_RNA) where: Base-Base interactions energy: -1554.522 where: short stacking energy: -640.496 Base-Backbone interact. energy: -1.657 local terms energy: -693.424286 where: bonds (distance) C4'-P energy: -132.342 bonds (distance) P-C4' energy: -121.984 flat angles C4'-P-C4' energy: -142.103 flat angles P-C4'-P energy: -97.517 tors. eta vs tors. theta energy: -199.477 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2107.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.113114 (E_RNA) where: Base-Base interactions energy: -1433.046 where: short stacking energy: -611.049 Base-Backbone interact. energy: -1.423 local terms energy: -682.644234 where: bonds (distance) C4'-P energy: -134.821 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -141.451 flat angles P-C4'-P energy: -98.800 tors. eta vs tors. theta energy: -183.303 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1929.881246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.881246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.544869 (E_RNA) where: Base-Base interactions energy: -1302.653 where: short stacking energy: -596.846 Base-Backbone interact. energy: 3.212 local terms energy: -635.104063 where: bonds (distance) C4'-P energy: -125.328 bonds (distance) P-C4' energy: -120.357 flat angles C4'-P-C4' energy: -137.467 flat angles P-C4'-P energy: -82.740 tors. eta vs tors. theta energy: -169.211 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1834.797698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.797698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.713331 (E_RNA) where: Base-Base interactions energy: -1230.649 where: short stacking energy: -549.849 Base-Backbone interact. energy: 1.039 local terms energy: -616.103059 where: bonds (distance) C4'-P energy: -125.515 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -140.464 flat angles P-C4'-P energy: -75.409 tors. eta vs tors. theta energy: -153.994 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1625.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.689244 (E_RNA) where: Base-Base interactions energy: -1065.969 where: short stacking energy: -463.563 Base-Backbone interact. energy: -2.740 local terms energy: -560.980549 where: bonds (distance) C4'-P energy: -121.253 bonds (distance) P-C4' energy: -111.223 flat angles C4'-P-C4' energy: -135.721 flat angles P-C4'-P energy: -71.316 tors. eta vs tors. theta energy: -121.468 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1514.776283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.776283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.691628 (E_RNA) where: Base-Base interactions energy: -996.844 where: short stacking energy: -443.776 Base-Backbone interact. energy: -1.407 local terms energy: -519.440558 where: bonds (distance) C4'-P energy: -85.920 bonds (distance) P-C4' energy: -114.411 flat angles C4'-P-C4' energy: -131.233 flat angles P-C4'-P energy: -73.854 tors. eta vs tors. theta energy: -114.023 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1383.707087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.707087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.981212 (E_RNA) where: Base-Base interactions energy: -879.816 where: short stacking energy: -367.361 Base-Backbone interact. energy: 1.668 local terms energy: -513.833782 where: bonds (distance) C4'-P energy: -99.651 bonds (distance) P-C4' energy: -112.648 flat angles C4'-P-C4' energy: -128.540 flat angles P-C4'-P energy: -83.052 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1294.424232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.943566 (E_RNA) where: Base-Base interactions energy: -855.348 where: short stacking energy: -355.742 Base-Backbone interact. energy: 1.867 local terms energy: -453.462338 where: bonds (distance) C4'-P energy: -107.076 bonds (distance) P-C4' energy: -110.479 flat angles C4'-P-C4' energy: -92.400 flat angles P-C4'-P energy: -72.513 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 12.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2474.800025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.800025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.376850 (E_RNA) where: Base-Base interactions energy: -1703.682 where: short stacking energy: -691.446 Base-Backbone interact. energy: -0.437 local terms energy: -772.258427 where: bonds (distance) C4'-P energy: -138.213 bonds (distance) P-C4' energy: -147.232 flat angles C4'-P-C4' energy: -159.650 flat angles P-C4'-P energy: -110.691 tors. eta vs tors. theta energy: -216.472 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2293.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.676597 (E_RNA) where: Base-Base interactions energy: -1537.432 where: short stacking energy: -639.301 Base-Backbone interact. energy: -4.240 local terms energy: -754.004250 where: bonds (distance) C4'-P energy: -142.018 bonds (distance) P-C4' energy: -144.084 flat angles C4'-P-C4' energy: -156.764 flat angles P-C4'-P energy: -104.874 tors. eta vs tors. theta energy: -206.263 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2205.601800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.601800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.768560 (E_RNA) where: Base-Base interactions energy: -1500.197 where: short stacking energy: -633.950 Base-Backbone interact. energy: -2.173 local terms energy: -704.398691 where: bonds (distance) C4'-P energy: -152.151 bonds (distance) P-C4' energy: -133.521 flat angles C4'-P-C4' energy: -137.384 flat angles P-C4'-P energy: -98.993 tors. eta vs tors. theta energy: -182.351 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2069.375648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.375648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.724563 (E_RNA) where: Base-Base interactions energy: -1416.056 where: short stacking energy: -593.175 Base-Backbone interact. energy: -6.632 local terms energy: -656.036899 where: bonds (distance) C4'-P energy: -125.598 bonds (distance) P-C4' energy: -120.672 flat angles C4'-P-C4' energy: -150.592 flat angles P-C4'-P energy: -82.783 tors. eta vs tors. theta energy: -176.393 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1909.271058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.271058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.676293 (E_RNA) where: Base-Base interactions energy: -1294.331 where: short stacking energy: -564.013 Base-Backbone interact. energy: 0.969 local terms energy: -618.314198 where: bonds (distance) C4'-P energy: -113.151 bonds (distance) P-C4' energy: -120.140 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -91.303 tors. eta vs tors. theta energy: -158.611 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1851.855941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.855941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.543924 (E_RNA) where: Base-Base interactions energy: -1248.987 where: short stacking energy: -527.181 Base-Backbone interact. energy: -1.304 local terms energy: -609.252641 where: bonds (distance) C4'-P energy: -113.564 bonds (distance) P-C4' energy: -114.098 flat angles C4'-P-C4' energy: -131.631 flat angles P-C4'-P energy: -90.015 tors. eta vs tors. theta energy: -159.945 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1556.072181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.072181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.673322 (E_RNA) where: Base-Base interactions energy: -993.945 where: short stacking energy: -431.778 Base-Backbone interact. energy: -0.646 local terms energy: -570.081605 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -133.859 flat angles C4'-P-C4' energy: -123.645 flat angles P-C4'-P energy: -65.020 tors. eta vs tors. theta energy: -116.761 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1572.669070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.669070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.840465 (E_RNA) where: Base-Base interactions energy: -1032.425 where: short stacking energy: -462.512 Base-Backbone interact. energy: 3.156 local terms energy: -547.570971 where: bonds (distance) C4'-P energy: -114.126 bonds (distance) P-C4' energy: -109.701 flat angles C4'-P-C4' energy: -123.510 flat angles P-C4'-P energy: -79.937 tors. eta vs tors. theta energy: -120.297 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1350.719805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.719805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.649984 (E_RNA) where: Base-Base interactions energy: -904.514 where: short stacking energy: -375.610 Base-Backbone interact. energy: -3.037 local terms energy: -448.098653 where: bonds (distance) C4'-P energy: -102.365 bonds (distance) P-C4' energy: -101.538 flat angles C4'-P-C4' energy: -109.043 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -92.709 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1321.669575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.669575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.545641 (E_RNA) where: Base-Base interactions energy: -864.960 where: short stacking energy: -367.012 Base-Backbone interact. energy: -0.404 local terms energy: -465.181353 where: bonds (distance) C4'-P energy: -101.868 bonds (distance) P-C4' energy: -118.946 flat angles C4'-P-C4' energy: -89.535 flat angles P-C4'-P energy: -66.684 tors. eta vs tors. theta energy: -88.148 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2467.625423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.625423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.175310 (E_RNA) where: Base-Base interactions energy: -1706.424 where: short stacking energy: -688.250 Base-Backbone interact. energy: -6.323 local terms energy: -756.428200 where: bonds (distance) C4'-P energy: -133.361 bonds (distance) P-C4' energy: -151.666 flat angles C4'-P-C4' energy: -149.055 flat angles P-C4'-P energy: -110.054 tors. eta vs tors. theta energy: -212.293 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2291.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.173689 (E_RNA) where: Base-Base interactions energy: -1571.874 where: short stacking energy: -654.581 Base-Backbone interact. energy: -3.634 local terms energy: -718.665087 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -141.586 flat angles C4'-P-C4' energy: -145.462 flat angles P-C4'-P energy: -105.606 tors. eta vs tors. theta energy: -198.202 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2230.385742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.385742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.876077 (E_RNA) where: Base-Base interactions energy: -1524.387 where: short stacking energy: -650.976 Base-Backbone interact. energy: -1.236 local terms energy: -707.253239 where: bonds (distance) C4'-P energy: -124.683 bonds (distance) P-C4' energy: -143.130 flat angles C4'-P-C4' energy: -145.374 flat angles P-C4'-P energy: -91.916 tors. eta vs tors. theta energy: -202.150 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2049.991169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.991169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.632941 (E_RNA) where: Base-Base interactions energy: -1388.794 where: short stacking energy: -595.863 Base-Backbone interact. energy: -0.506 local terms energy: -668.333456 where: bonds (distance) C4'-P energy: -122.786 bonds (distance) P-C4' energy: -125.490 flat angles C4'-P-C4' energy: -140.612 flat angles P-C4'-P energy: -104.101 tors. eta vs tors. theta energy: -175.345 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1941.351157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.351157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.245551 (E_RNA) where: Base-Base interactions energy: -1325.286 where: short stacking energy: -558.814 Base-Backbone interact. energy: -3.844 local terms energy: -615.115741 where: bonds (distance) C4'-P energy: -107.063 bonds (distance) P-C4' energy: -111.778 flat angles C4'-P-C4' energy: -150.585 flat angles P-C4'-P energy: -87.955 tors. eta vs tors. theta energy: -157.735 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1876.523050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.523050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.117645 (E_RNA) where: Base-Base interactions energy: -1253.462 where: short stacking energy: -519.422 Base-Backbone interact. energy: -2.848 local terms energy: -627.807877 where: bonds (distance) C4'-P energy: -117.119 bonds (distance) P-C4' energy: -122.602 flat angles C4'-P-C4' energy: -138.948 flat angles P-C4'-P energy: -86.369 tors. eta vs tors. theta energy: -162.770 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1539.901346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.901346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.717412 (E_RNA) where: Base-Base interactions energy: -977.350 where: short stacking energy: -406.153 Base-Backbone interact. energy: -3.553 local terms energy: -563.814472 where: bonds (distance) C4'-P energy: -127.814 bonds (distance) P-C4' energy: -123.049 flat angles C4'-P-C4' energy: -122.754 flat angles P-C4'-P energy: -85.022 tors. eta vs tors. theta energy: -105.175 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1546.111735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.111735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.680349 (E_RNA) where: Base-Base interactions energy: -995.466 where: short stacking energy: -441.268 Base-Backbone interact. energy: -1.480 local terms energy: -551.734643 where: bonds (distance) C4'-P energy: -112.556 bonds (distance) P-C4' energy: -122.981 flat angles C4'-P-C4' energy: -131.844 flat angles P-C4'-P energy: -74.298 tors. eta vs tors. theta energy: -110.056 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1399.292863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.292863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.235506 (E_RNA) where: Base-Base interactions energy: -895.245 where: short stacking energy: -361.817 Base-Backbone interact. energy: 2.497 local terms energy: -515.487304 where: bonds (distance) C4'-P energy: -117.066 bonds (distance) P-C4' energy: -124.440 flat angles C4'-P-C4' energy: -112.559 flat angles P-C4'-P energy: -71.704 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1331.442609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.442609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.911986 (E_RNA) where: Base-Base interactions energy: -860.136 where: short stacking energy: -361.923 Base-Backbone interact. energy: -2.977 local terms energy: -477.798123 where: bonds (distance) C4'-P energy: -100.704 bonds (distance) P-C4' energy: -120.712 flat angles C4'-P-C4' energy: -112.085 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2435.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.332178 (E_RNA) where: Base-Base interactions energy: -1685.802 where: short stacking energy: -674.956 Base-Backbone interact. energy: -4.641 local terms energy: -746.888537 where: bonds (distance) C4'-P energy: -118.875 bonds (distance) P-C4' energy: -137.298 flat angles C4'-P-C4' energy: -166.679 flat angles P-C4'-P energy: -101.070 tors. eta vs tors. theta energy: -222.967 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2320.134563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.134563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.391987 (E_RNA) where: Base-Base interactions energy: -1582.751 where: short stacking energy: -702.736 Base-Backbone interact. energy: -2.953 local terms energy: -737.687926 where: bonds (distance) C4'-P energy: -112.416 bonds (distance) P-C4' energy: -138.647 flat angles C4'-P-C4' energy: -157.806 flat angles P-C4'-P energy: -112.657 tors. eta vs tors. theta energy: -216.163 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2229.087166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.087166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.934782 (E_RNA) where: Base-Base interactions energy: -1549.631 where: short stacking energy: -698.175 Base-Backbone interact. energy: -2.080 local terms energy: -680.223437 where: bonds (distance) C4'-P energy: -112.531 bonds (distance) P-C4' energy: -135.146 flat angles C4'-P-C4' energy: -150.319 flat angles P-C4'-P energy: -74.182 tors. eta vs tors. theta energy: -208.047 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2069.571178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.571178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.184586 (E_RNA) where: Base-Base interactions energy: -1401.993 where: short stacking energy: -587.188 Base-Backbone interact. energy: -0.207 local terms energy: -677.984290 where: bonds (distance) C4'-P energy: -128.711 bonds (distance) P-C4' energy: -145.696 flat angles C4'-P-C4' energy: -141.542 flat angles P-C4'-P energy: -97.952 tors. eta vs tors. theta energy: -164.085 Dist. restrs. and SS energy: 10.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1907.180074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.180074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.694512 (E_RNA) where: Base-Base interactions energy: -1307.791 where: short stacking energy: -585.658 Base-Backbone interact. energy: -0.711 local terms energy: -600.192942 where: bonds (distance) C4'-P energy: -106.336 bonds (distance) P-C4' energy: -129.730 flat angles C4'-P-C4' energy: -138.960 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -151.984 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1883.436041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.436041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.257740 (E_RNA) where: Base-Base interactions energy: -1242.602 where: short stacking energy: -532.695 Base-Backbone interact. energy: -2.052 local terms energy: -645.603690 where: bonds (distance) C4'-P energy: -129.215 bonds (distance) P-C4' energy: -123.984 flat angles C4'-P-C4' energy: -132.830 flat angles P-C4'-P energy: -103.825 tors. eta vs tors. theta energy: -155.750 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1575.947046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.947046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.335714 (E_RNA) where: Base-Base interactions energy: -1008.692 where: short stacking energy: -441.664 Base-Backbone interact. energy: -0.119 local terms energy: -570.524339 where: bonds (distance) C4'-P energy: -109.521 bonds (distance) P-C4' energy: -123.298 flat angles C4'-P-C4' energy: -131.233 flat angles P-C4'-P energy: -88.767 tors. eta vs tors. theta energy: -117.705 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1544.858074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.858074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.971445 (E_RNA) where: Base-Base interactions energy: -1025.477 where: short stacking energy: -415.939 Base-Backbone interact. energy: -1.534 local terms energy: -521.960802 where: bonds (distance) C4'-P energy: -107.459 bonds (distance) P-C4' energy: -119.506 flat angles C4'-P-C4' energy: -113.657 flat angles P-C4'-P energy: -86.004 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1380.212443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.212443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.365432 (E_RNA) where: Base-Base interactions energy: -892.722 where: short stacking energy: -373.714 Base-Backbone interact. energy: 0.044 local terms energy: -492.687626 where: bonds (distance) C4'-P energy: -94.621 bonds (distance) P-C4' energy: -124.962 flat angles C4'-P-C4' energy: -111.687 flat angles P-C4'-P energy: -75.902 tors. eta vs tors. theta energy: -85.516 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1337.661928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.661928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.550978 (E_RNA) where: Base-Base interactions energy: -899.205 where: short stacking energy: -364.077 Base-Backbone interact. energy: 3.785 local terms energy: -448.131729 where: bonds (distance) C4'-P energy: -95.033 bonds (distance) P-C4' energy: -116.742 flat angles C4'-P-C4' energy: -107.598 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2460.473511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.473511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.246251 (E_RNA) where: Base-Base interactions energy: -1716.198 where: short stacking energy: -698.395 Base-Backbone interact. energy: -7.209 local terms energy: -738.838950 where: bonds (distance) C4'-P energy: -120.236 bonds (distance) P-C4' energy: -147.157 flat angles C4'-P-C4' energy: -150.298 flat angles P-C4'-P energy: -100.266 tors. eta vs tors. theta energy: -220.882 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2330.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.754281 (E_RNA) where: Base-Base interactions energy: -1576.675 where: short stacking energy: -660.158 Base-Backbone interact. energy: 3.107 local terms energy: -759.186403 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -138.393 flat angles C4'-P-C4' energy: -152.343 flat angles P-C4'-P energy: -117.722 tors. eta vs tors. theta energy: -208.835 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2239.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.342949 (E_RNA) where: Base-Base interactions energy: -1530.606 where: short stacking energy: -623.024 Base-Backbone interact. energy: -2.911 local terms energy: -707.825821 where: bonds (distance) C4'-P energy: -130.846 bonds (distance) P-C4' energy: -133.292 flat angles C4'-P-C4' energy: -150.542 flat angles P-C4'-P energy: -92.682 tors. eta vs tors. theta energy: -200.464 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2079.483163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.483163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.065008 (E_RNA) where: Base-Base interactions energy: -1418.332 where: short stacking energy: -584.393 Base-Backbone interact. energy: -3.224 local terms energy: -667.509707 where: bonds (distance) C4'-P energy: -120.968 bonds (distance) P-C4' energy: -115.518 flat angles C4'-P-C4' energy: -159.954 flat angles P-C4'-P energy: -99.530 tors. eta vs tors. theta energy: -171.539 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1953.785019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.785019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.564600 (E_RNA) where: Base-Base interactions energy: -1296.851 where: short stacking energy: -548.911 Base-Backbone interact. energy: 0.646 local terms energy: -660.359927 where: bonds (distance) C4'-P energy: -131.832 bonds (distance) P-C4' energy: -125.186 flat angles C4'-P-C4' energy: -143.297 flat angles P-C4'-P energy: -100.335 tors. eta vs tors. theta energy: -159.710 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1897.350106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.350106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.780683 (E_RNA) where: Base-Base interactions energy: -1272.729 where: short stacking energy: -549.872 Base-Backbone interact. energy: -2.140 local terms energy: -626.912051 where: bonds (distance) C4'-P energy: -114.396 bonds (distance) P-C4' energy: -119.883 flat angles C4'-P-C4' energy: -138.522 flat angles P-C4'-P energy: -94.806 tors. eta vs tors. theta energy: -159.305 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1568.274445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.274445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.147930 (E_RNA) where: Base-Base interactions energy: -1009.456 where: short stacking energy: -448.269 Base-Backbone interact. energy: -0.040 local terms energy: -561.651104 where: bonds (distance) C4'-P energy: -135.014 bonds (distance) P-C4' energy: -103.050 flat angles C4'-P-C4' energy: -127.631 flat angles P-C4'-P energy: -87.787 tors. eta vs tors. theta energy: -108.168 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1547.760603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.760603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.534381 (E_RNA) where: Base-Base interactions energy: -1014.719 where: short stacking energy: -441.299 Base-Backbone interact. energy: 1.792 local terms energy: -540.608114 where: bonds (distance) C4'-P energy: -117.043 bonds (distance) P-C4' energy: -121.190 flat angles C4'-P-C4' energy: -122.388 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -115.819 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1416.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.166213 (E_RNA) where: Base-Base interactions energy: -950.034 where: short stacking energy: -398.968 Base-Backbone interact. energy: 8.968 local terms energy: -478.100657 where: bonds (distance) C4'-P energy: -110.223 bonds (distance) P-C4' energy: -110.684 flat angles C4'-P-C4' energy: -95.331 flat angles P-C4'-P energy: -71.578 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1346.191035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.191035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.454738 (E_RNA) where: Base-Base interactions energy: -856.414 where: short stacking energy: -350.207 Base-Backbone interact. energy: 0.095 local terms energy: -494.136066 where: bonds (distance) C4'-P energy: -98.799 bonds (distance) P-C4' energy: -125.257 flat angles C4'-P-C4' energy: -109.355 flat angles P-C4'-P energy: -80.419 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2451.824793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.824793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.435281 (E_RNA) where: Base-Base interactions energy: -1687.079 where: short stacking energy: -660.472 Base-Backbone interact. energy: -5.179 local terms energy: -762.177303 where: bonds (distance) C4'-P energy: -139.889 bonds (distance) P-C4' energy: -137.119 flat angles C4'-P-C4' energy: -162.395 flat angles P-C4'-P energy: -104.013 tors. eta vs tors. theta energy: -218.761 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2323.092659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.092659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.286465 (E_RNA) where: Base-Base interactions energy: -1572.050 where: short stacking energy: -676.600 Base-Backbone interact. energy: -3.989 local terms energy: -753.247448 where: bonds (distance) C4'-P energy: -142.970 bonds (distance) P-C4' energy: -141.047 flat angles C4'-P-C4' energy: -159.815 flat angles P-C4'-P energy: -98.662 tors. eta vs tors. theta energy: -210.753 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2237.636852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.636852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.115902 (E_RNA) where: Base-Base interactions energy: -1506.722 where: short stacking energy: -646.163 Base-Backbone interact. energy: -0.865 local terms energy: -732.528783 where: bonds (distance) C4'-P energy: -140.756 bonds (distance) P-C4' energy: -124.382 flat angles C4'-P-C4' energy: -162.699 flat angles P-C4'-P energy: -102.838 tors. eta vs tors. theta energy: -201.855 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2065.797257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.797257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.251869 (E_RNA) where: Base-Base interactions energy: -1401.775 where: short stacking energy: -587.723 Base-Backbone interact. energy: -2.695 local terms energy: -667.781270 where: bonds (distance) C4'-P energy: -118.959 bonds (distance) P-C4' energy: -135.758 flat angles C4'-P-C4' energy: -142.754 flat angles P-C4'-P energy: -92.453 tors. eta vs tors. theta energy: -177.857 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1995.664917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.664917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.232968 (E_RNA) where: Base-Base interactions energy: -1314.807 where: short stacking energy: -567.358 Base-Backbone interact. energy: -0.827 local terms energy: -685.599082 where: bonds (distance) C4'-P energy: -129.431 bonds (distance) P-C4' energy: -143.367 flat angles C4'-P-C4' energy: -158.015 flat angles P-C4'-P energy: -88.402 tors. eta vs tors. theta energy: -166.385 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1861.959436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.959436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.464586 (E_RNA) where: Base-Base interactions energy: -1247.872 where: short stacking energy: -517.176 Base-Backbone interact. energy: 3.804 local terms energy: -621.396407 where: bonds (distance) C4'-P energy: -144.567 bonds (distance) P-C4' energy: -120.116 flat angles C4'-P-C4' energy: -140.672 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -149.534 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1584.125330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.125330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.947683 (E_RNA) where: Base-Base interactions energy: -1028.340 where: short stacking energy: -449.757 Base-Backbone interact. energy: -4.778 local terms energy: -552.829073 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -122.556 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -75.979 tors. eta vs tors. theta energy: -92.745 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1493.497584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.497584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.647900 (E_RNA) where: Base-Base interactions energy: -979.115 where: short stacking energy: -430.057 Base-Backbone interact. energy: -4.587 local terms energy: -526.946658 where: bonds (distance) C4'-P energy: -111.101 bonds (distance) P-C4' energy: -101.355 flat angles C4'-P-C4' energy: -133.707 flat angles P-C4'-P energy: -68.304 tors. eta vs tors. theta energy: -112.480 Dist. restrs. and SS energy: 17.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1424.407098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.407098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.483684 (E_RNA) where: Base-Base interactions energy: -932.631 where: short stacking energy: -403.907 Base-Backbone interact. energy: -3.679 local terms energy: -496.173824 where: bonds (distance) C4'-P energy: -98.645 bonds (distance) P-C4' energy: -119.743 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -63.109 tors. eta vs tors. theta energy: -97.513 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1380.908875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.908875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.313414 (E_RNA) where: Base-Base interactions energy: -848.541 where: short stacking energy: -362.004 Base-Backbone interact. energy: -3.943 local terms energy: -535.829325 where: bonds (distance) C4'-P energy: -135.007 bonds (distance) P-C4' energy: -124.977 flat angles C4'-P-C4' energy: -122.456 flat angles P-C4'-P energy: -70.603 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2472.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.582444 (E_RNA) where: Base-Base interactions energy: -1715.255 where: short stacking energy: -698.408 Base-Backbone interact. energy: -2.994 local terms energy: -755.332998 where: bonds (distance) C4'-P energy: -146.543 bonds (distance) P-C4' energy: -141.572 flat angles C4'-P-C4' energy: -154.395 flat angles P-C4'-P energy: -101.848 tors. eta vs tors. theta energy: -210.974 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2322.172616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.172616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.342344 (E_RNA) where: Base-Base interactions energy: -1575.736 where: short stacking energy: -672.622 Base-Backbone interact. energy: -2.280 local terms energy: -746.325901 where: bonds (distance) C4'-P energy: -142.909 bonds (distance) P-C4' energy: -144.956 flat angles C4'-P-C4' energy: -157.021 flat angles P-C4'-P energy: -103.848 tors. eta vs tors. theta energy: -197.591 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2213.100794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.100794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.039233 (E_RNA) where: Base-Base interactions energy: -1496.633 where: short stacking energy: -629.859 Base-Backbone interact. energy: -2.451 local terms energy: -715.955237 where: bonds (distance) C4'-P energy: -129.689 bonds (distance) P-C4' energy: -135.256 flat angles C4'-P-C4' energy: -153.037 flat angles P-C4'-P energy: -101.719 tors. eta vs tors. theta energy: -196.254 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2156.261643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.261643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.338963 (E_RNA) where: Base-Base interactions energy: -1478.806 where: short stacking energy: -598.540 Base-Backbone interact. energy: -0.164 local terms energy: -685.368701 where: bonds (distance) C4'-P energy: -120.252 bonds (distance) P-C4' energy: -127.745 flat angles C4'-P-C4' energy: -149.681 flat angles P-C4'-P energy: -94.382 tors. eta vs tors. theta energy: -193.309 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1995.966084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.966084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.527869 (E_RNA) where: Base-Base interactions energy: -1365.632 where: short stacking energy: -589.145 Base-Backbone interact. energy: 1.743 local terms energy: -633.639206 where: bonds (distance) C4'-P energy: -116.916 bonds (distance) P-C4' energy: -133.770 flat angles C4'-P-C4' energy: -135.244 flat angles P-C4'-P energy: -87.473 tors. eta vs tors. theta energy: -160.235 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1857.038466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.038466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.722136 (E_RNA) where: Base-Base interactions energy: -1214.089 where: short stacking energy: -520.364 Base-Backbone interact. energy: -2.118 local terms energy: -650.515451 where: bonds (distance) C4'-P energy: -131.097 bonds (distance) P-C4' energy: -134.353 flat angles C4'-P-C4' energy: -140.733 flat angles P-C4'-P energy: -87.321 tors. eta vs tors. theta energy: -157.011 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1588.130306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.130306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.781771 (E_RNA) where: Base-Base interactions energy: -1054.999 where: short stacking energy: -442.950 Base-Backbone interact. energy: 7.792 local terms energy: -543.575746 where: bonds (distance) C4'-P energy: -117.821 bonds (distance) P-C4' energy: -112.036 flat angles C4'-P-C4' energy: -121.876 flat angles P-C4'-P energy: -78.258 tors. eta vs tors. theta energy: -113.585 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1512.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.908416 (E_RNA) where: Base-Base interactions energy: -971.813 where: short stacking energy: -417.655 Base-Backbone interact. energy: 1.538 local terms energy: -550.634109 where: bonds (distance) C4'-P energy: -117.779 bonds (distance) P-C4' energy: -124.617 flat angles C4'-P-C4' energy: -118.382 flat angles P-C4'-P energy: -73.766 tors. eta vs tors. theta energy: -116.090 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1432.166068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.652152 (E_RNA) where: Base-Base interactions energy: -954.423 where: short stacking energy: -376.183 Base-Backbone interact. energy: -1.062 local terms energy: -479.167879 where: bonds (distance) C4'-P energy: -108.375 bonds (distance) P-C4' energy: -115.644 flat angles C4'-P-C4' energy: -116.931 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1408.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.785856 (E_RNA) where: Base-Base interactions energy: -955.611 where: short stacking energy: -398.276 Base-Backbone interact. energy: -5.374 local terms energy: -454.801558 where: bonds (distance) C4'-P energy: -99.980 bonds (distance) P-C4' energy: -106.816 flat angles C4'-P-C4' energy: -112.360 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -82.980 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2466.847331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.847331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.062409 (E_RNA) where: Base-Base interactions energy: -1705.770 where: short stacking energy: -695.328 Base-Backbone interact. energy: -2.281 local terms energy: -761.011602 where: bonds (distance) C4'-P energy: -142.146 bonds (distance) P-C4' energy: -141.243 flat angles C4'-P-C4' energy: -155.158 flat angles P-C4'-P energy: -108.197 tors. eta vs tors. theta energy: -214.268 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2331.530190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.530190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.140657 (E_RNA) where: Base-Base interactions energy: -1602.627 where: short stacking energy: -689.305 Base-Backbone interact. energy: -1.800 local terms energy: -729.713334 where: bonds (distance) C4'-P energy: -131.893 bonds (distance) P-C4' energy: -140.785 flat angles C4'-P-C4' energy: -156.333 flat angles P-C4'-P energy: -91.128 tors. eta vs tors. theta energy: -209.575 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2236.170642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.170642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.559271 (E_RNA) where: Base-Base interactions energy: -1507.280 where: short stacking energy: -650.474 Base-Backbone interact. energy: -0.824 local terms energy: -729.455488 where: bonds (distance) C4'-P energy: -138.853 bonds (distance) P-C4' energy: -130.797 flat angles C4'-P-C4' energy: -145.003 flat angles P-C4'-P energy: -102.629 tors. eta vs tors. theta energy: -212.173 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2148.723439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.723439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.122196 (E_RNA) where: Base-Base interactions energy: -1510.067 where: short stacking energy: -604.359 Base-Backbone interact. energy: -0.917 local terms energy: -646.137861 where: bonds (distance) C4'-P energy: -111.607 bonds (distance) P-C4' energy: -121.623 flat angles C4'-P-C4' energy: -133.768 flat angles P-C4'-P energy: -99.512 tors. eta vs tors. theta energy: -179.627 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1980.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.412943 (E_RNA) where: Base-Base interactions energy: -1327.859 where: short stacking energy: -570.497 Base-Backbone interact. energy: -2.130 local terms energy: -652.423809 where: bonds (distance) C4'-P energy: -131.665 bonds (distance) P-C4' energy: -130.239 flat angles C4'-P-C4' energy: -140.390 flat angles P-C4'-P energy: -75.348 tors. eta vs tors. theta energy: -174.781 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1843.625360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.625360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.334450 (E_RNA) where: Base-Base interactions energy: -1233.206 where: short stacking energy: -502.364 Base-Backbone interact. energy: 1.149 local terms energy: -614.276754 where: bonds (distance) C4'-P energy: -130.725 bonds (distance) P-C4' energy: -127.498 flat angles C4'-P-C4' energy: -144.192 flat angles P-C4'-P energy: -74.572 tors. eta vs tors. theta energy: -137.290 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1567.130995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.943652 (E_RNA) where: Base-Base interactions energy: -1029.395 where: short stacking energy: -429.518 Base-Backbone interact. energy: -1.638 local terms energy: -537.911181 where: bonds (distance) C4'-P energy: -93.818 bonds (distance) P-C4' energy: -129.632 flat angles C4'-P-C4' energy: -123.204 flat angles P-C4'-P energy: -87.790 tors. eta vs tors. theta energy: -103.468 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1462.136149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.136149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.842139 (E_RNA) where: Base-Base interactions energy: -956.292 where: short stacking energy: -423.525 Base-Backbone interact. energy: 0.879 local terms energy: -517.429908 where: bonds (distance) C4'-P energy: -107.821 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -118.373 flat angles P-C4'-P energy: -78.865 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1465.662777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.662777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.009276 (E_RNA) where: Base-Base interactions energy: -962.947 where: short stacking energy: -405.628 Base-Backbone interact. energy: -3.876 local terms energy: -501.186166 where: bonds (distance) C4'-P energy: -116.609 bonds (distance) P-C4' energy: -115.253 flat angles C4'-P-C4' energy: -115.036 flat angles P-C4'-P energy: -62.593 tors. eta vs tors. theta energy: -91.696 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1420.924679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.924679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.401346 (E_RNA) where: Base-Base interactions energy: -952.262 where: short stacking energy: -374.216 Base-Backbone interact. energy: -4.644 local terms energy: -467.495752 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -120.160 flat angles C4'-P-C4' energy: -103.646 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2454.546901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.546901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.565590 (E_RNA) where: Base-Base interactions energy: -1734.561 where: short stacking energy: -701.882 Base-Backbone interact. energy: -7.342 local terms energy: -715.662267 where: bonds (distance) C4'-P energy: -111.321 bonds (distance) P-C4' energy: -139.656 flat angles C4'-P-C4' energy: -147.785 flat angles P-C4'-P energy: -97.941 tors. eta vs tors. theta energy: -218.960 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2356.287979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.287979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.185894 (E_RNA) where: Base-Base interactions energy: -1614.204 where: short stacking energy: -716.257 Base-Backbone interact. energy: 2.292 local terms energy: -749.274197 where: bonds (distance) C4'-P energy: -146.273 bonds (distance) P-C4' energy: -129.346 flat angles C4'-P-C4' energy: -153.854 flat angles P-C4'-P energy: -94.725 tors. eta vs tors. theta energy: -225.077 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2197.154972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.154972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.847040 (E_RNA) where: Base-Base interactions energy: -1499.550 where: short stacking energy: -636.098 Base-Backbone interact. energy: -7.057 local terms energy: -693.239197 where: bonds (distance) C4'-P energy: -106.778 bonds (distance) P-C4' energy: -131.781 flat angles C4'-P-C4' energy: -151.539 flat angles P-C4'-P energy: -96.268 tors. eta vs tors. theta energy: -206.873 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2103.114760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.114760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.598322 (E_RNA) where: Base-Base interactions energy: -1431.001 where: short stacking energy: -611.576 Base-Backbone interact. energy: -6.597 local terms energy: -674.000397 where: bonds (distance) C4'-P energy: -129.425 bonds (distance) P-C4' energy: -122.110 flat angles C4'-P-C4' energy: -149.454 flat angles P-C4'-P energy: -84.303 tors. eta vs tors. theta energy: -188.709 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1986.258187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.258187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.859934 (E_RNA) where: Base-Base interactions energy: -1335.058 where: short stacking energy: -559.523 Base-Backbone interact. energy: -2.234 local terms energy: -650.567596 where: bonds (distance) C4'-P energy: -122.282 bonds (distance) P-C4' energy: -123.660 flat angles C4'-P-C4' energy: -148.818 flat angles P-C4'-P energy: -95.450 tors. eta vs tors. theta energy: -160.357 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1861.906985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.906985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.273989 (E_RNA) where: Base-Base interactions energy: -1211.679 where: short stacking energy: -519.651 Base-Backbone interact. energy: -6.638 local terms energy: -646.957606 where: bonds (distance) C4'-P energy: -118.013 bonds (distance) P-C4' energy: -153.633 flat angles C4'-P-C4' energy: -139.493 flat angles P-C4'-P energy: -80.530 tors. eta vs tors. theta energy: -155.290 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1615.917989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.917989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.353175 (E_RNA) where: Base-Base interactions energy: -1026.871 where: short stacking energy: -470.595 Base-Backbone interact. energy: -0.648 local terms energy: -590.833367 where: bonds (distance) C4'-P energy: -130.139 bonds (distance) P-C4' energy: -114.614 flat angles C4'-P-C4' energy: -136.346 flat angles P-C4'-P energy: -88.301 tors. eta vs tors. theta energy: -121.435 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1474.554052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.554052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.825088 (E_RNA) where: Base-Base interactions energy: -948.811 where: short stacking energy: -398.355 Base-Backbone interact. energy: -2.864 local terms energy: -527.150419 where: bonds (distance) C4'-P energy: -104.447 bonds (distance) P-C4' energy: -108.741 flat angles C4'-P-C4' energy: -133.348 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -104.310 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1344.885514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.598583 (E_RNA) where: Base-Base interactions energy: -890.024 where: short stacking energy: -386.442 Base-Backbone interact. energy: 1.123 local terms energy: -476.697378 where: bonds (distance) C4'-P energy: -101.505 bonds (distance) P-C4' energy: -106.268 flat angles C4'-P-C4' energy: -119.532 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 20.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1351.619493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.619493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.962391 (E_RNA) where: Base-Base interactions energy: -859.207 where: short stacking energy: -353.614 Base-Backbone interact. energy: -1.162 local terms energy: -496.592763 where: bonds (distance) C4'-P energy: -117.659 bonds (distance) P-C4' energy: -107.795 flat angles C4'-P-C4' energy: -114.028 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -96.640 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 107267439 moves confirmed later: 114741919 all moves confirmed: 222009358 percent of confirmed moves: 27.751170 current total energy: -2324.732873 recalc. total energy: -2324.732873 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 139197644 moves confirmed later: 155617025 all moves confirmed: 294814669 percent of confirmed moves: 36.851834 current total energy: -2315.352162 recalc. total energy: -2315.352162 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 138546230 moves confirmed later: 154763350 all moves confirmed: 293309580 percent of confirmed moves: 36.663697 current total energy: -2072.007831 recalc. total energy: -2072.007831 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 110578059 moves confirmed later: 118964056 all moves confirmed: 229542115 percent of confirmed moves: 28.692764 current total energy: -1823.410377 recalc. total energy: -1823.410377 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 157982599 moves confirmed later: 179945382 all moves confirmed: 337927981 percent of confirmed moves: 42.240998 current total energy: -1827.488860 recalc. total energy: -1827.488860 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 137901113 moves confirmed later: 154219369 all moves confirmed: 292120482 percent of confirmed moves: 36.515060 current total energy: -1767.790519 recalc. total energy: -1767.790519 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 182393855 moves confirmed later: 210873636 all moves confirmed: 393267491 percent of confirmed moves: 49.158436 current total energy: -1523.237188 recalc. total energy: -1523.237188 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 176981403 moves confirmed later: 203417571 all moves confirmed: 380398974 percent of confirmed moves: 47.549872 current total energy: -1310.720059 recalc. total energy: -1310.720059 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 168672319 moves confirmed later: 193346813 all moves confirmed: 362019132 percent of confirmed moves: 45.252392 current total energy: -1265.541972 recalc. total energy: -1265.541972 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 137468098 moves confirmed later: 152903003 all moves confirmed: 290371101 percent of confirmed moves: 36.296388 current total energy: -1132.181236 recalc. total energy: -1132.181236 out arg RESULTS//1/NC_045512.2_3UTR-adcc9f1e_01 Time of doing 8000000 iterations: 42044.356 seconds