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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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/test-066838e1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-066838e1/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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1384.485312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.485312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.551224 (E_RNA) where: Base-Base interactions energy: -851.106 where: short stacking energy: -382.790 Base-Backbone interact. energy: -3.210 local terms energy: -568.235037 where: bonds (distance) C4'-P energy: -136.683 bonds (distance) P-C4' energy: -130.821 flat angles C4'-P-C4' energy: -137.490 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 38.066 (S_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: 5 Temperature: 1.100000 Total energy: -1327.959379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.959379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.071479 (E_RNA) where: Base-Base interactions energy: -837.681 where: short stacking energy: -375.276 Base-Backbone interact. energy: 0.596 local terms energy: -529.987195 where: bonds (distance) C4'-P energy: -108.730 bonds (distance) P-C4' energy: -122.818 flat angles C4'-P-C4' energy: -136.058 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 39.112 (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: 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1477.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.670021 (E_RNA) where: Base-Base interactions energy: -935.654 where: short stacking energy: -414.075 Base-Backbone interact. energy: -0.482 local terms energy: -574.533506 where: bonds (distance) C4'-P energy: -125.963 bonds (distance) P-C4' energy: -124.565 flat angles C4'-P-C4' energy: -136.631 flat angles P-C4'-P energy: -74.423 tors. eta vs tors. theta energy: -112.951 Dist. restrs. and SS energy: 33.278 (S_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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1297.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.194391 (E_RNA) where: Base-Base interactions energy: -805.989 where: short stacking energy: -331.008 Base-Backbone interact. energy: -3.102 local terms energy: -513.103641 where: bonds (distance) C4'-P energy: -133.830 bonds (distance) P-C4' energy: -123.567 flat angles C4'-P-C4' energy: -122.445 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: 25.188 (S_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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1714.932715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.932715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.725361 (E_RNA) where: Base-Base interactions energy: -1115.784 where: short stacking energy: -510.756 Base-Backbone interact. energy: 2.623 local terms energy: -625.564406 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -144.786 flat angles P-C4'-P energy: -98.751 tors. eta vs tors. theta energy: -135.182 Dist. restrs. and SS energy: 23.793 (S_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: 7 Temperature: 1.100000 Total energy: -1420.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.129964 (E_RNA) where: Base-Base interactions energy: -886.032 where: short stacking energy: -426.299 Base-Backbone interact. energy: -1.685 local terms energy: -564.412992 where: bonds (distance) C4'-P energy: -129.376 bonds (distance) P-C4' energy: -108.483 flat angles C4'-P-C4' energy: -140.548 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -113.639 Dist. restrs. and SS energy: 31.802 (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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1283.842250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.842250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.284107 (E_RNA) where: Base-Base interactions energy: -777.232 where: short stacking energy: -348.916 Base-Backbone interact. energy: -2.587 local terms energy: -534.465988 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -143.341 flat angles C4'-P-C4' energy: -115.742 flat angles P-C4'-P energy: -83.460 tors. eta vs tors. theta energy: -73.013 Dist. restrs. and SS energy: 30.442 (S_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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1754.827131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.827131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.901441 (E_RNA) where: Base-Base interactions energy: -1130.022 where: short stacking energy: -512.904 Base-Backbone interact. energy: -3.648 local terms energy: -641.231800 where: bonds (distance) C4'-P energy: -138.395 bonds (distance) P-C4' energy: -128.646 flat angles C4'-P-C4' energy: -137.112 flat angles P-C4'-P energy: -87.490 tors. eta vs tors. theta energy: -149.588 Dist. restrs. and SS energy: 20.074 (S_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: 8 Temperature: 1.050000 Total energy: -1616.469888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.469888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.653258 (E_RNA) where: Base-Base interactions energy: -1054.774 where: short stacking energy: -466.132 Base-Backbone interact. energy: -2.038 local terms energy: -598.841480 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -135.610 flat angles C4'-P-C4' energy: -140.771 flat angles P-C4'-P energy: -81.688 tors. eta vs tors. theta energy: -115.072 Dist. restrs. and SS energy: 39.183 (S_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: 8 Temperature: 1.100000 Total energy: -1485.213001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.213001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.900196 (E_RNA) where: Base-Base interactions energy: -954.899 where: short stacking energy: -408.606 Base-Backbone interact. energy: -4.019 local terms energy: -573.982924 where: bonds (distance) C4'-P energy: -111.958 bonds (distance) P-C4' energy: -137.315 flat angles C4'-P-C4' energy: -133.094 flat angles P-C4'-P energy: -78.051 tors. eta vs tors. theta energy: -113.565 Dist. restrs. and SS energy: 47.687 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1329.734073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.734073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.518904 (E_RNA) where: Base-Base interactions energy: -851.171 where: short stacking energy: -375.064 Base-Backbone interact. energy: 2.139 local terms energy: -505.487481 where: bonds (distance) C4'-P energy: -112.860 bonds (distance) P-C4' energy: -131.845 flat angles C4'-P-C4' energy: -132.161 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 24.785 (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: 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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1743.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.461893 (E_RNA) where: Base-Base interactions energy: -1109.437 where: short stacking energy: -494.382 Base-Backbone interact. energy: -1.331 local terms energy: -655.694170 where: bonds (distance) C4'-P energy: -129.586 bonds (distance) P-C4' energy: -145.726 flat angles C4'-P-C4' energy: -133.913 flat angles P-C4'-P energy: -94.331 tors. eta vs tors. theta energy: -152.137 Dist. restrs. and SS energy: 22.901 (S_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: 9 Temperature: 1.050000 Total energy: -1568.707308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.707308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.373166 (E_RNA) where: Base-Base interactions energy: -1019.450 where: short stacking energy: -436.864 Base-Backbone interact. energy: -2.821 local terms energy: -580.102894 where: bonds (distance) C4'-P energy: -136.827 bonds (distance) P-C4' energy: -130.819 flat angles C4'-P-C4' energy: -136.356 flat angles P-C4'-P energy: -77.352 tors. eta vs tors. theta energy: -98.749 Dist. restrs. and SS energy: 33.666 (S_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: 9 Temperature: 1.100000 Total energy: -1521.211228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.211228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.843788 (E_RNA) where: Base-Base interactions energy: -986.941 where: short stacking energy: -457.780 Base-Backbone interact. energy: -2.449 local terms energy: -578.453665 where: bonds (distance) C4'-P energy: -120.777 bonds (distance) P-C4' energy: -121.475 flat angles C4'-P-C4' energy: -139.560 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -125.497 Dist. restrs. and SS energy: 46.633 (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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1346.259945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.259945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.039447 (E_RNA) where: Base-Base interactions energy: -860.014 where: short stacking energy: -388.473 Base-Backbone interact. energy: 0.460 local terms energy: -510.486124 where: bonds (distance) C4'-P energy: -99.018 bonds (distance) P-C4' energy: -123.322 flat angles C4'-P-C4' energy: -133.955 flat angles P-C4'-P energy: -77.321 tors. eta vs tors. theta energy: -76.871 Dist. restrs. and SS energy: 23.780 (S_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: -1783.696383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.696383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.169405 (E_RNA) where: Base-Base interactions energy: -1168.082 where: short stacking energy: -520.830 Base-Backbone interact. energy: -3.090 local terms energy: -632.997166 where: bonds (distance) C4'-P energy: -135.654 bonds (distance) P-C4' energy: -131.444 flat angles C4'-P-C4' energy: -129.116 flat angles P-C4'-P energy: -81.229 tors. eta vs tors. theta energy: -155.554 Dist. restrs. and SS energy: 20.473 (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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1622.214234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.214234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.497252 (E_RNA) where: Base-Base interactions energy: -1036.058 where: short stacking energy: -431.135 Base-Backbone interact. energy: 0.594 local terms energy: -624.033024 where: bonds (distance) C4'-P energy: -127.600 bonds (distance) P-C4' energy: -129.083 flat angles C4'-P-C4' energy: -144.776 flat angles P-C4'-P energy: -91.503 tors. eta vs tors. theta energy: -131.071 Dist. restrs. and SS energy: 37.283 (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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1575.169178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.169178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.231101 (E_RNA) where: Base-Base interactions energy: -1030.498 where: short stacking energy: -476.076 Base-Backbone interact. energy: -0.764 local terms energy: -580.968928 where: bonds (distance) C4'-P energy: -122.122 bonds (distance) P-C4' energy: -136.298 flat angles C4'-P-C4' energy: -127.754 flat angles P-C4'-P energy: -66.744 tors. eta vs tors. theta energy: -128.051 Dist. restrs. and SS energy: 37.062 (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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1326.362184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.907282 (E_RNA) where: Base-Base interactions energy: -824.656 where: short stacking energy: -359.121 Base-Backbone interact. energy: -4.511 local terms energy: -519.740079 where: bonds (distance) C4'-P energy: -124.362 bonds (distance) P-C4' energy: -133.063 flat angles C4'-P-C4' energy: -120.586 flat angles P-C4'-P energy: -67.674 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: 22.545 (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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1392.813692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.352327 (E_RNA) where: Base-Base interactions energy: -901.618 where: short stacking energy: -407.745 Base-Backbone interact. energy: 1.102 local terms energy: -524.835981 where: bonds (distance) C4'-P energy: -130.005 bonds (distance) P-C4' energy: -108.949 flat angles C4'-P-C4' energy: -120.534 flat angles P-C4'-P energy: -70.978 tors. eta vs tors. theta energy: -94.369 Dist. restrs. and SS energy: 32.539 (S_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: 10 Temperature: 1.250000 Total energy: -1352.431759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.431759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.220771 (E_RNA) where: Base-Base interactions energy: -853.374 where: short stacking energy: -383.773 Base-Backbone interact. energy: 3.415 local terms energy: -518.261497 where: bonds (distance) C4'-P energy: -105.567 bonds (distance) P-C4' energy: -120.160 flat angles C4'-P-C4' energy: -112.733 flat angles P-C4'-P energy: -75.622 tors. eta vs tors. theta energy: -104.178 Dist. restrs. and SS energy: 15.789 (S_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: -1854.756503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.756503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.108187 (E_RNA) where: Base-Base interactions energy: -1209.732 where: short stacking energy: -545.439 Base-Backbone interact. energy: -4.153 local terms energy: -659.223736 where: bonds (distance) C4'-P energy: -121.909 bonds (distance) P-C4' energy: -144.751 flat angles C4'-P-C4' energy: -145.611 flat angles P-C4'-P energy: -96.488 tors. eta vs tors. theta energy: -150.464 Dist. restrs. and SS energy: 18.352 (S_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: 11 Temperature: 1.050000 Total energy: -1671.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.255136 (E_RNA) where: Base-Base interactions energy: -1110.585 where: short stacking energy: -493.717 Base-Backbone interact. energy: 2.880 local terms energy: -598.550622 where: bonds (distance) C4'-P energy: -122.001 bonds (distance) P-C4' energy: -137.871 flat angles C4'-P-C4' energy: -133.477 flat angles P-C4'-P energy: -79.668 tors. eta vs tors. theta energy: -125.533 Dist. restrs. and SS energy: 35.095 (S_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: 11 Temperature: 1.100000 Total energy: -1585.744504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.744504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.334023 (E_RNA) where: Base-Base interactions energy: -1028.831 where: short stacking energy: -459.504 Base-Backbone interact. energy: -2.090 local terms energy: -585.413047 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -117.890 flat angles C4'-P-C4' energy: -136.051 flat angles P-C4'-P energy: -80.562 tors. eta vs tors. theta energy: -123.871 Dist. restrs. and SS energy: 30.590 (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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1429.538366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.538366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.792994 (E_RNA) where: Base-Base interactions energy: -905.442 where: short stacking energy: -417.182 Base-Backbone interact. energy: -1.242 local terms energy: -548.109355 where: bonds (distance) C4'-P energy: -126.822 bonds (distance) P-C4' energy: -122.838 flat angles C4'-P-C4' energy: -123.345 flat angles P-C4'-P energy: -73.603 tors. eta vs tors. theta energy: -101.501 Dist. restrs. and SS energy: 25.255 (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: 11 Temperature: 1.200000 Total energy: -1304.220687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.220687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.576308 (E_RNA) where: Base-Base interactions energy: -781.601 where: short stacking energy: -345.881 Base-Backbone interact. energy: 4.870 local terms energy: -545.845048 where: bonds (distance) C4'-P energy: -121.609 bonds (distance) P-C4' energy: -129.657 flat angles C4'-P-C4' energy: -127.665 flat angles P-C4'-P energy: -73.891 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 18.356 (S_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: 11 Temperature: 1.250000 Total energy: -1418.253492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.253492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.956565 (E_RNA) where: Base-Base interactions energy: -903.704 where: short stacking energy: -369.820 Base-Backbone interact. energy: 5.040 local terms energy: -524.293009 where: bonds (distance) C4'-P energy: -116.351 bonds (distance) P-C4' energy: -109.663 flat angles C4'-P-C4' energy: -114.694 flat angles P-C4'-P energy: -82.918 tors. eta vs tors. theta energy: -100.668 Dist. restrs. and SS energy: 4.703 (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: 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: -1870.706616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.706616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.144102 (E_RNA) where: Base-Base interactions energy: -1216.047 where: short stacking energy: -549.005 Base-Backbone interact. energy: -5.022 local terms energy: -667.075557 where: bonds (distance) C4'-P energy: -140.535 bonds (distance) P-C4' energy: -147.115 flat angles C4'-P-C4' energy: -142.772 flat angles P-C4'-P energy: -85.566 tors. eta vs tors. theta energy: -151.088 Dist. restrs. and SS energy: 17.437 (S_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: 12 Temperature: 1.050000 Total energy: -1643.293437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.293437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.347094 (E_RNA) where: Base-Base interactions energy: -1048.549 where: short stacking energy: -465.509 Base-Backbone interact. energy: -1.597 local terms energy: -631.201332 where: bonds (distance) C4'-P energy: -136.200 bonds (distance) P-C4' energy: -151.390 flat angles C4'-P-C4' energy: -130.116 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -133.184 Dist. restrs. and SS energy: 38.054 (S_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: -1580.927386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.927386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.336550 (E_RNA) where: Base-Base interactions energy: -1034.677 where: short stacking energy: -467.950 Base-Backbone interact. energy: -0.929 local terms energy: -579.730813 where: bonds (distance) C4'-P energy: -119.798 bonds (distance) P-C4' energy: -117.562 flat angles C4'-P-C4' energy: -130.087 flat angles P-C4'-P energy: -86.750 tors. eta vs tors. theta energy: -125.533 Dist. restrs. and SS energy: 34.409 (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: 12 Temperature: 1.150000 Total energy: -1491.914748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.914748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.574834 (E_RNA) where: Base-Base interactions energy: -975.154 where: short stacking energy: -431.136 Base-Backbone interact. energy: -5.097 local terms energy: -529.324276 where: bonds (distance) C4'-P energy: -109.245 bonds (distance) P-C4' energy: -125.846 flat angles C4'-P-C4' energy: -122.422 flat angles P-C4'-P energy: -63.908 tors. eta vs tors. theta energy: -107.902 Dist. restrs. and SS energy: 17.660 (S_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: -1501.078050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.078050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.556704 (E_RNA) where: Base-Base interactions energy: -957.923 where: short stacking energy: -415.894 Base-Backbone interact. energy: 3.522 local terms energy: -554.156143 where: bonds (distance) C4'-P energy: -126.377 bonds (distance) P-C4' energy: -123.106 flat angles C4'-P-C4' energy: -139.898 flat angles P-C4'-P energy: -69.844 tors. eta vs tors. theta energy: -94.932 Dist. restrs. and SS energy: 7.479 (S_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: 12 Temperature: 1.250000 Total energy: -1194.464628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.904513 (E_RNA) where: Base-Base interactions energy: -772.756 where: short stacking energy: -308.749 Base-Backbone interact. energy: -1.607 local terms energy: -454.541721 where: bonds (distance) C4'-P energy: -103.652 bonds (distance) P-C4' energy: -113.071 flat angles C4'-P-C4' energy: -109.362 flat angles P-C4'-P energy: -70.049 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 34.440 (S_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: -1855.867798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.867798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.613611 (E_RNA) where: Base-Base interactions energy: -1226.435 where: short stacking energy: -546.457 Base-Backbone interact. energy: 2.160 local terms energy: -651.338352 where: bonds (distance) C4'-P energy: -138.889 bonds (distance) P-C4' energy: -141.031 flat angles C4'-P-C4' energy: -141.751 flat angles P-C4'-P energy: -80.980 tors. eta vs tors. theta energy: -148.688 Dist. restrs. and SS energy: 19.746 (S_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: 13 Temperature: 1.050000 Total energy: -1671.591531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.591531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.855260 (E_RNA) where: Base-Base interactions energy: -1106.922 where: short stacking energy: -501.288 Base-Backbone interact. energy: -4.097 local terms energy: -605.835431 where: bonds (distance) C4'-P energy: -124.031 bonds (distance) P-C4' energy: -121.904 flat angles C4'-P-C4' energy: -134.369 flat angles P-C4'-P energy: -92.343 tors. eta vs tors. theta energy: -133.188 Dist. restrs. and SS energy: 45.264 (S_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: 13 Temperature: 1.100000 Total energy: -1572.493914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.930599 (E_RNA) where: Base-Base interactions energy: -1056.013 where: short stacking energy: -450.840 Base-Backbone interact. energy: -1.399 local terms energy: -551.518011 where: bonds (distance) C4'-P energy: -96.887 bonds (distance) P-C4' energy: -140.493 flat angles C4'-P-C4' energy: -127.375 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -119.794 Dist. restrs. and SS energy: 36.437 (S_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: -1564.511803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.511803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.803262 (E_RNA) where: Base-Base interactions energy: -999.663 where: short stacking energy: -441.148 Base-Backbone interact. energy: -2.208 local terms energy: -567.932172 where: bonds (distance) C4'-P energy: -124.269 bonds (distance) P-C4' energy: -128.477 flat angles C4'-P-C4' energy: -138.269 flat angles P-C4'-P energy: -77.799 tors. eta vs tors. theta energy: -99.118 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1374.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.499023 (E_RNA) where: Base-Base interactions energy: -859.759 where: short stacking energy: -399.352 Base-Backbone interact. energy: -1.426 local terms energy: -537.313583 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -125.453 flat angles C4'-P-C4' energy: -103.447 flat angles P-C4'-P energy: -93.342 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 24.071 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1345.773917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.060328 (E_RNA) where: Base-Base interactions energy: -853.026 where: short stacking energy: -394.361 Base-Backbone interact. energy: -0.892 local terms energy: -516.142132 where: bonds (distance) C4'-P energy: -116.350 bonds (distance) P-C4' energy: -122.648 flat angles C4'-P-C4' energy: -107.987 flat angles P-C4'-P energy: -69.332 tors. eta vs tors. theta energy: -99.825 Dist. restrs. and SS energy: 24.286 (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: 13 Temperature: 1.300000 Total energy: -1113.929971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.929971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.787120 (E_RNA) where: Base-Base interactions energy: -675.903 where: short stacking energy: -288.465 Base-Backbone interact. energy: -4.410 local terms energy: -464.473798 where: bonds (distance) C4'-P energy: -119.282 bonds (distance) P-C4' energy: -127.174 flat angles C4'-P-C4' energy: -118.873 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 30.857 (S_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: -1900.360679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.360679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.728024 (E_RNA) where: Base-Base interactions energy: -1255.644 where: short stacking energy: -567.031 Base-Backbone interact. energy: -2.245 local terms energy: -661.839696 where: bonds (distance) C4'-P energy: -138.528 bonds (distance) P-C4' energy: -133.141 flat angles C4'-P-C4' energy: -137.858 flat angles P-C4'-P energy: -89.021 tors. eta vs tors. theta energy: -163.291 Dist. restrs. and SS energy: 19.367 (S_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: 14 Temperature: 1.050000 Total energy: -1663.746669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.746669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.975724 (E_RNA) where: Base-Base interactions energy: -1053.950 where: short stacking energy: -485.191 Base-Backbone interact. energy: -0.951 local terms energy: -643.074901 where: bonds (distance) C4'-P energy: -142.022 bonds (distance) P-C4' energy: -135.262 flat angles C4'-P-C4' energy: -143.464 flat angles P-C4'-P energy: -83.969 tors. eta vs tors. theta energy: -138.357 Dist. restrs. and SS energy: 34.229 (S_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: 14 Temperature: 1.100000 Total energy: -1652.308935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.308935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.464814 (E_RNA) where: Base-Base interactions energy: -1075.355 where: short stacking energy: -487.981 Base-Backbone interact. energy: 4.212 local terms energy: -615.321490 where: bonds (distance) C4'-P energy: -127.581 bonds (distance) P-C4' energy: -116.680 flat angles C4'-P-C4' energy: -132.309 flat angles P-C4'-P energy: -89.962 tors. eta vs tors. theta energy: -148.789 Dist. restrs. and SS energy: 34.156 (S_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: -1633.306903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.306903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.654688 (E_RNA) where: Base-Base interactions energy: -1062.661 where: short stacking energy: -441.415 Base-Backbone interact. energy: -0.790 local terms energy: -572.203667 where: bonds (distance) C4'-P energy: -124.476 bonds (distance) P-C4' energy: -121.851 flat angles C4'-P-C4' energy: -123.431 flat angles P-C4'-P energy: -84.336 tors. eta vs tors. theta energy: -118.109 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1403.737193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.737193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.602821 (E_RNA) where: Base-Base interactions energy: -914.295 where: short stacking energy: -413.565 Base-Backbone interact. energy: -1.905 local terms energy: -511.402964 where: bonds (distance) C4'-P energy: -96.138 bonds (distance) P-C4' energy: -111.621 flat angles C4'-P-C4' energy: -129.286 flat angles P-C4'-P energy: -71.032 tors. eta vs tors. theta energy: -103.326 Dist. restrs. and SS energy: 23.866 (S_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: 14 Temperature: 1.250000 Total energy: -1352.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.517339 (E_RNA) where: Base-Base interactions energy: -816.030 where: short stacking energy: -348.038 Base-Backbone interact. energy: 1.570 local terms energy: -549.057876 where: bonds (distance) C4'-P energy: -126.590 bonds (distance) P-C4' energy: -127.629 flat angles C4'-P-C4' energy: -127.082 flat angles P-C4'-P energy: -76.501 tors. eta vs tors. theta energy: -91.256 Dist. restrs. and SS energy: 11.249 (S_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: 14 Temperature: 1.300000 Total energy: -1188.233191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.233191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.035798 (E_RNA) where: Base-Base interactions energy: -725.176 where: short stacking energy: -308.614 Base-Backbone interact. energy: -0.093 local terms energy: -488.766449 where: bonds (distance) C4'-P energy: -127.243 bonds (distance) P-C4' energy: -108.795 flat angles C4'-P-C4' energy: -105.897 flat angles P-C4'-P energy: -69.650 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 25.803 (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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1070.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.783482 (E_RNA) where: Base-Base interactions energy: -674.145 where: short stacking energy: -260.332 Base-Backbone interact. energy: -1.113 local terms energy: -425.525636 where: bonds (distance) C4'-P energy: -104.954 bonds (distance) P-C4' energy: -111.563 flat angles C4'-P-C4' energy: -119.830 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 30.012 (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: 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: -1912.403707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.403707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.861126 (E_RNA) where: Base-Base interactions energy: -1272.246 where: short stacking energy: -540.101 Base-Backbone interact. energy: 1.052 local terms energy: -660.667919 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -138.262 flat angles C4'-P-C4' energy: -138.141 flat angles P-C4'-P energy: -92.759 tors. eta vs tors. theta energy: -161.428 Dist. restrs. and SS energy: 19.457 (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: 15 Temperature: 1.050000 Total energy: -1706.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.686119 (E_RNA) where: Base-Base interactions energy: -1097.570 where: short stacking energy: -475.054 Base-Backbone interact. energy: -0.996 local terms energy: -635.119259 where: bonds (distance) C4'-P energy: -137.505 bonds (distance) P-C4' energy: -129.918 flat angles C4'-P-C4' energy: -140.078 flat angles P-C4'-P energy: -94.842 tors. eta vs tors. theta energy: -132.776 Dist. restrs. and SS energy: 27.432 (S_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: 15 Temperature: 1.100000 Total energy: -1631.030685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.030685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.206181 (E_RNA) where: Base-Base interactions energy: -1072.660 where: short stacking energy: -487.368 Base-Backbone interact. energy: -2.640 local terms energy: -600.905851 where: bonds (distance) C4'-P energy: -116.708 bonds (distance) P-C4' energy: -120.395 flat angles C4'-P-C4' energy: -133.828 flat angles P-C4'-P energy: -89.450 tors. eta vs tors. theta energy: -140.524 Dist. restrs. and SS energy: 45.175 (S_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: -1668.884160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.884160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.866843 (E_RNA) where: Base-Base interactions energy: -1054.051 where: short stacking energy: -480.164 Base-Backbone interact. energy: -1.492 local terms energy: -618.323488 where: bonds (distance) C4'-P energy: -110.677 bonds (distance) P-C4' energy: -131.962 flat angles C4'-P-C4' energy: -146.686 flat angles P-C4'-P energy: -95.926 tors. eta vs tors. theta energy: -133.073 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1409.204402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.204402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.664450 (E_RNA) where: Base-Base interactions energy: -879.509 where: short stacking energy: -414.695 Base-Backbone interact. energy: 0.195 local terms energy: -549.351183 where: bonds (distance) C4'-P energy: -118.365 bonds (distance) P-C4' energy: -119.849 flat angles C4'-P-C4' energy: -122.611 flat angles P-C4'-P energy: -79.600 tors. eta vs tors. theta energy: -108.926 Dist. restrs. and SS energy: 19.460 (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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1348.813647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.813647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.581581 (E_RNA) where: Base-Base interactions energy: -849.630 where: short stacking energy: -368.154 Base-Backbone interact. energy: 6.119 local terms energy: -515.070244 where: bonds (distance) C4'-P energy: -111.346 bonds (distance) P-C4' energy: -116.884 flat angles C4'-P-C4' energy: -121.174 flat angles P-C4'-P energy: -85.882 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: 9.768 (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: 15 Temperature: 1.300000 Total energy: -1264.934286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.934286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.180924 (E_RNA) where: Base-Base interactions energy: -764.155 where: short stacking energy: -362.728 Base-Backbone interact. energy: -3.156 local terms energy: -515.870024 where: bonds (distance) C4'-P energy: -116.598 bonds (distance) P-C4' energy: -117.215 flat angles C4'-P-C4' energy: -125.505 flat angles P-C4'-P energy: -66.372 tors. eta vs tors. theta energy: -90.180 Dist. restrs. and SS energy: 18.247 (S_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: 15 Temperature: 1.350000 Total energy: -1078.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.482915 (E_RNA) where: Base-Base interactions energy: -657.037 where: short stacking energy: -297.139 Base-Backbone interact. energy: -2.735 local terms energy: -458.710768 where: bonds (distance) C4'-P energy: -121.785 bonds (distance) P-C4' energy: -111.305 flat angles C4'-P-C4' energy: -120.026 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 40.112 (S_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: -1940.718177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.718177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.792136 (E_RNA) where: Base-Base interactions energy: -1273.073 where: short stacking energy: -558.041 Base-Backbone interact. energy: -1.865 local terms energy: -685.854081 where: bonds (distance) C4'-P energy: -115.365 bonds (distance) P-C4' energy: -160.384 flat angles C4'-P-C4' energy: -157.148 flat angles P-C4'-P energy: -98.088 tors. eta vs tors. theta energy: -154.870 Dist. restrs. and SS energy: 20.074 (S_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: 16 Temperature: 1.050000 Total energy: -1766.170172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.170172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.320079 (E_RNA) where: Base-Base interactions energy: -1176.758 where: short stacking energy: -481.739 Base-Backbone interact. energy: 1.723 local terms energy: -618.284949 where: bonds (distance) C4'-P energy: -132.840 bonds (distance) P-C4' energy: -136.153 flat angles C4'-P-C4' energy: -141.141 flat angles P-C4'-P energy: -70.076 tors. eta vs tors. theta energy: -138.075 Dist. restrs. and SS energy: 27.150 (S_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: -1795.266700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.266700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.508088 (E_RNA) where: Base-Base interactions energy: -1158.085 where: short stacking energy: -507.285 Base-Backbone interact. energy: -3.831 local terms energy: -637.591251 where: bonds (distance) C4'-P energy: -127.203 bonds (distance) P-C4' energy: -133.423 flat angles C4'-P-C4' energy: -127.175 flat angles P-C4'-P energy: -88.599 tors. eta vs tors. theta energy: -161.191 Dist. restrs. and SS energy: 4.241 (S_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: 16 Temperature: 1.150000 Total energy: -1663.584533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.584533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.347659 (E_RNA) where: Base-Base interactions energy: -1105.660 where: short stacking energy: -490.119 Base-Backbone interact. energy: -2.529 local terms energy: -582.158795 where: bonds (distance) C4'-P energy: -109.329 bonds (distance) P-C4' energy: -110.191 flat angles C4'-P-C4' energy: -142.570 flat angles P-C4'-P energy: -75.098 tors. eta vs tors. theta energy: -144.972 Dist. restrs. and SS energy: 26.763 (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: 16 Temperature: 1.200000 Total energy: -1436.267983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.267983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.833456 (E_RNA) where: Base-Base interactions energy: -949.150 where: short stacking energy: -428.386 Base-Backbone interact. energy: 2.728 local terms energy: -507.411520 where: bonds (distance) C4'-P energy: -111.463 bonds (distance) P-C4' energy: -110.338 flat angles C4'-P-C4' energy: -113.702 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -114.885 Dist. restrs. and SS energy: 17.565 (S_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: 16 Temperature: 1.250000 Total energy: -1299.195962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.195962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.426843 (E_RNA) where: Base-Base interactions energy: -846.716 where: short stacking energy: -335.614 Base-Backbone interact. energy: 3.702 local terms energy: -462.412704 where: bonds (distance) C4'-P energy: -106.443 bonds (distance) P-C4' energy: -110.352 flat angles C4'-P-C4' energy: -123.489 flat angles P-C4'-P energy: -57.716 tors. eta vs tors. theta energy: -64.413 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1214.370226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.370226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.390711 (E_RNA) where: Base-Base interactions energy: -752.924 where: short stacking energy: -325.614 Base-Backbone interact. energy: -4.074 local terms energy: -473.392929 where: bonds (distance) C4'-P energy: -106.374 bonds (distance) P-C4' energy: -141.244 flat angles C4'-P-C4' energy: -112.440 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 16.020 (S_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: 16 Temperature: 1.350000 Total energy: -1016.680051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.680051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.576076 (E_RNA) where: Base-Base interactions energy: -641.505 where: short stacking energy: -253.692 Base-Backbone interact. energy: -4.811 local terms energy: -409.260350 where: bonds (distance) C4'-P energy: -130.644 bonds (distance) P-C4' energy: -94.086 flat angles C4'-P-C4' energy: -93.555 flat angles P-C4'-P energy: -71.475 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 38.896 (S_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: -1922.236245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.236245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.939208 (E_RNA) where: Base-Base interactions energy: -1263.454 where: short stacking energy: -555.496 Base-Backbone interact. energy: -2.945 local terms energy: -669.539864 where: bonds (distance) C4'-P energy: -122.251 bonds (distance) P-C4' energy: -137.415 flat angles C4'-P-C4' energy: -141.433 flat angles P-C4'-P energy: -100.999 tors. eta vs tors. theta energy: -167.442 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1790.136135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.136135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.075793 (E_RNA) where: Base-Base interactions energy: -1190.459 where: short stacking energy: -524.738 Base-Backbone interact. energy: -1.787 local terms energy: -620.830157 where: bonds (distance) C4'-P energy: -134.257 bonds (distance) P-C4' energy: -111.753 flat angles C4'-P-C4' energy: -139.057 flat angles P-C4'-P energy: -92.508 tors. eta vs tors. theta energy: -143.256 Dist. restrs. and SS energy: 22.940 (S_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: -1765.637086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.637086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.900463 (E_RNA) where: Base-Base interactions energy: -1150.412 where: short stacking energy: -551.430 Base-Backbone interact. energy: -1.766 local terms energy: -617.722686 where: bonds (distance) C4'-P energy: -127.963 bonds (distance) P-C4' energy: -111.360 flat angles C4'-P-C4' energy: -131.870 flat angles P-C4'-P energy: -96.148 tors. eta vs tors. theta energy: -150.382 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1542.011617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.011617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.591483 (E_RNA) where: Base-Base interactions energy: -999.175 where: short stacking energy: -436.233 Base-Backbone interact. energy: -1.580 local terms energy: -558.836378 where: bonds (distance) C4'-P energy: -118.409 bonds (distance) P-C4' energy: -141.519 flat angles C4'-P-C4' energy: -124.947 flat angles P-C4'-P energy: -81.736 tors. eta vs tors. theta energy: -92.225 Dist. restrs. and SS energy: 17.580 (S_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: 17 Temperature: 1.200000 Total energy: -1554.439593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.439593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.374001 (E_RNA) where: Base-Base interactions energy: -1034.996 where: short stacking energy: -429.648 Base-Backbone interact. energy: 0.774 local terms energy: -545.151963 where: bonds (distance) C4'-P energy: -111.602 bonds (distance) P-C4' energy: -119.478 flat angles C4'-P-C4' energy: -133.937 flat angles P-C4'-P energy: -77.662 tors. eta vs tors. theta energy: -102.473 Dist. restrs. and SS energy: 24.934 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1333.985064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.985064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.455948 (E_RNA) where: Base-Base interactions energy: -852.240 where: short stacking energy: -373.629 Base-Backbone interact. energy: 0.597 local terms energy: -486.813305 where: bonds (distance) C4'-P energy: -107.175 bonds (distance) P-C4' energy: -104.305 flat angles C4'-P-C4' energy: -112.419 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -91.095 Dist. restrs. and SS energy: 4.471 (S_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: 17 Temperature: 1.300000 Total energy: -1264.036632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.036632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.325510 (E_RNA) where: Base-Base interactions energy: -824.919 where: short stacking energy: -366.694 Base-Backbone interact. energy: 9.236 local terms energy: -462.642319 where: bonds (distance) C4'-P energy: -123.361 bonds (distance) P-C4' energy: -108.187 flat angles C4'-P-C4' energy: -104.561 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -78.928 Dist. restrs. and SS energy: 14.289 (S_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: 17 Temperature: 1.350000 Total energy: -1037.612078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.612078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.963749 (E_RNA) where: Base-Base interactions energy: -638.407 where: short stacking energy: -253.750 Base-Backbone interact. energy: -2.398 local terms energy: -428.158642 where: bonds (distance) C4'-P energy: -106.648 bonds (distance) P-C4' energy: -117.303 flat angles C4'-P-C4' energy: -103.903 flat angles P-C4'-P energy: -67.862 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 31.352 (S_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: -1917.365998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.365998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.543506 (E_RNA) where: Base-Base interactions energy: -1308.414 where: short stacking energy: -610.794 Base-Backbone interact. energy: -2.112 local terms energy: -627.017044 where: bonds (distance) C4'-P energy: -109.157 bonds (distance) P-C4' energy: -126.615 flat angles C4'-P-C4' energy: -133.109 flat angles P-C4'-P energy: -75.974 tors. eta vs tors. theta energy: -182.162 Dist. restrs. and SS energy: 20.178 (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: 18 Temperature: 1.050000 Total energy: -1759.837398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.837398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.355320 (E_RNA) where: Base-Base interactions energy: -1178.813 where: short stacking energy: -502.512 Base-Backbone interact. energy: -3.769 local terms energy: -596.773988 where: bonds (distance) C4'-P energy: -98.595 bonds (distance) P-C4' energy: -120.127 flat angles C4'-P-C4' energy: -147.627 flat angles P-C4'-P energy: -80.667 tors. eta vs tors. theta energy: -149.758 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: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1774.003263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.003263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.032992 (E_RNA) where: Base-Base interactions energy: -1154.652 where: short stacking energy: -521.345 Base-Backbone interact. energy: -3.931 local terms energy: -617.450369 where: bonds (distance) C4'-P energy: -132.115 bonds (distance) P-C4' energy: -120.871 flat angles C4'-P-C4' energy: -120.785 flat angles P-C4'-P energy: -95.972 tors. eta vs tors. theta energy: -147.707 Dist. restrs. and SS energy: 2.030 (S_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: 18 Temperature: 1.150000 Total energy: -1532.669239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.669239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.624419 (E_RNA) where: Base-Base interactions energy: -1019.317 where: short stacking energy: -436.267 Base-Backbone interact. energy: -4.972 local terms energy: -525.335070 where: bonds (distance) C4'-P energy: -103.326 bonds (distance) P-C4' energy: -114.871 flat angles C4'-P-C4' energy: -128.461 flat angles P-C4'-P energy: -76.730 tors. eta vs tors. theta energy: -101.947 Dist. restrs. and SS energy: 16.955 (S_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: 18 Temperature: 1.200000 Total energy: -1517.455055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.455055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.602316 (E_RNA) where: Base-Base interactions energy: -987.344 where: short stacking energy: -419.413 Base-Backbone interact. energy: -3.499 local terms energy: -547.759964 where: bonds (distance) C4'-P energy: -110.504 bonds (distance) P-C4' energy: -131.332 flat angles C4'-P-C4' energy: -114.278 flat angles P-C4'-P energy: -81.225 tors. eta vs tors. theta energy: -110.420 Dist. restrs. and SS energy: 21.147 (S_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: 18 Temperature: 1.250000 Total energy: -1481.401366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.401366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.176757 (E_RNA) where: Base-Base interactions energy: -945.569 where: short stacking energy: -428.964 Base-Backbone interact. energy: -0.423 local terms energy: -543.185345 where: bonds (distance) C4'-P energy: -107.923 bonds (distance) P-C4' energy: -119.255 flat angles C4'-P-C4' energy: -128.531 flat angles P-C4'-P energy: -83.167 tors. eta vs tors. theta energy: -104.310 Dist. restrs. and SS energy: 7.775 (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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1278.776849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.776849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.924120 (E_RNA) where: Base-Base interactions energy: -818.134 where: short stacking energy: -350.938 Base-Backbone interact. energy: -1.437 local terms energy: -476.353610 where: bonds (distance) C4'-P energy: -97.928 bonds (distance) P-C4' energy: -125.586 flat angles C4'-P-C4' energy: -123.456 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: 17.147 (S_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: 18 Temperature: 1.350000 Total energy: -1031.614075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.614075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.354671 (E_RNA) where: Base-Base interactions energy: -656.107 where: short stacking energy: -296.710 Base-Backbone interact. energy: 3.291 local terms energy: -413.538353 where: bonds (distance) C4'-P energy: -113.189 bonds (distance) P-C4' energy: -108.922 flat angles C4'-P-C4' energy: -109.028 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 34.741 (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: 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2027.163534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.163534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.057496 (E_RNA) where: Base-Base interactions energy: -1333.906 where: short stacking energy: -595.740 Base-Backbone interact. energy: -3.565 local terms energy: -707.586706 where: bonds (distance) C4'-P energy: -151.321 bonds (distance) P-C4' energy: -125.822 flat angles C4'-P-C4' energy: -157.121 flat angles P-C4'-P energy: -101.473 tors. eta vs tors. theta energy: -171.850 Dist. restrs. and SS energy: 17.894 (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: 19 Temperature: 1.000000 Total energy: -1956.789200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.789200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.802575 (E_RNA) where: Base-Base interactions energy: -1283.377 where: short stacking energy: -549.412 Base-Backbone interact. energy: -0.297 local terms energy: -683.128547 where: bonds (distance) C4'-P energy: -141.505 bonds (distance) P-C4' energy: -117.798 flat angles C4'-P-C4' energy: -152.268 flat angles P-C4'-P energy: -101.920 tors. eta vs tors. theta energy: -169.636 Dist. restrs. and SS energy: 10.013 (S_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: 19 Temperature: 1.050000 Total energy: -1829.652158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.652158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.882115 (E_RNA) where: Base-Base interactions energy: -1188.841 where: short stacking energy: -550.190 Base-Backbone interact. energy: -3.440 local terms energy: -641.601845 where: bonds (distance) C4'-P energy: -131.749 bonds (distance) P-C4' energy: -115.035 flat angles C4'-P-C4' energy: -146.476 flat angles P-C4'-P energy: -102.398 tors. eta vs tors. theta energy: -145.943 Dist. restrs. and SS energy: 4.230 (S_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: 19 Temperature: 1.100000 Total energy: -1678.833448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.833448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.810626 (E_RNA) where: Base-Base interactions energy: -1097.046 where: short stacking energy: -496.707 Base-Backbone interact. energy: -4.100 local terms energy: -603.665116 where: bonds (distance) C4'-P energy: -111.437 bonds (distance) P-C4' energy: -139.571 flat angles C4'-P-C4' energy: -138.851 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -125.430 Dist. restrs. and SS energy: 25.977 (S_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: 19 Temperature: 1.150000 Total energy: -1634.467265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.467265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.713881 (E_RNA) where: Base-Base interactions energy: -1094.792 where: short stacking energy: -480.684 Base-Backbone interact. energy: -0.467 local terms energy: -561.454802 where: bonds (distance) C4'-P energy: -105.825 bonds (distance) P-C4' energy: -89.828 flat angles C4'-P-C4' energy: -120.488 flat angles P-C4'-P energy: -96.807 tors. eta vs tors. theta energy: -148.506 Dist. restrs. and SS energy: 22.247 (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: 19 Temperature: 1.200000 Total energy: -1448.398327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.398327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.529144 (E_RNA) where: Base-Base interactions energy: -941.783 where: short stacking energy: -384.448 Base-Backbone interact. energy: 0.775 local terms energy: -528.520977 where: bonds (distance) C4'-P energy: -121.824 bonds (distance) P-C4' energy: -135.761 flat angles C4'-P-C4' energy: -114.311 flat angles P-C4'-P energy: -69.009 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 21.131 (S_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: 19 Temperature: 1.250000 Total energy: -1461.249661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.249661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.891536 (E_RNA) where: Base-Base interactions energy: -947.383 where: short stacking energy: -406.106 Base-Backbone interact. energy: -0.820 local terms energy: -520.689237 where: bonds (distance) C4'-P energy: -91.277 bonds (distance) P-C4' energy: -130.983 flat angles C4'-P-C4' energy: -138.946 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -104.320 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1272.644272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.644272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.379228 (E_RNA) where: Base-Base interactions energy: -812.134 where: short stacking energy: -341.886 Base-Backbone interact. energy: -5.810 local terms energy: -467.435633 where: bonds (distance) C4'-P energy: -112.886 bonds (distance) P-C4' energy: -121.906 flat angles C4'-P-C4' energy: -96.751 flat angles P-C4'-P energy: -65.314 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: 12.735 (S_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: 19 Temperature: 1.350000 Total energy: -1059.648831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.648831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.129536 (E_RNA) where: Base-Base interactions energy: -668.149 where: short stacking energy: -295.502 Base-Backbone interact. energy: 5.461 local terms energy: -430.440884 where: bonds (distance) C4'-P energy: -99.218 bonds (distance) P-C4' energy: -112.114 flat angles C4'-P-C4' energy: -114.267 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 33.481 (S_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: 20 Temperature: 0.900000 Total energy: -2096.368516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.368516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.071434 (E_RNA) where: Base-Base interactions energy: -1388.802 where: short stacking energy: -622.855 Base-Backbone interact. energy: -4.142 local terms energy: -719.126908 where: bonds (distance) C4'-P energy: -149.112 bonds (distance) P-C4' energy: -133.294 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -91.396 tors. eta vs tors. theta energy: -183.970 Dist. restrs. and SS energy: 15.703 (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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2012.008977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.008977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.846698 (E_RNA) where: Base-Base interactions energy: -1324.901 where: short stacking energy: -598.944 Base-Backbone interact. energy: -1.234 local terms energy: -706.711930 where: bonds (distance) C4'-P energy: -134.555 bonds (distance) P-C4' energy: -145.695 flat angles C4'-P-C4' energy: -163.022 flat angles P-C4'-P energy: -96.324 tors. eta vs tors. theta energy: -167.116 Dist. restrs. and SS energy: 20.838 (S_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: 20 Temperature: 1.000000 Total energy: -1957.128959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.128959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.024215 (E_RNA) where: Base-Base interactions energy: -1300.368 where: short stacking energy: -568.447 Base-Backbone interact. energy: -6.259 local terms energy: -663.397075 where: bonds (distance) C4'-P energy: -136.260 bonds (distance) P-C4' energy: -131.589 flat angles C4'-P-C4' energy: -135.403 flat angles P-C4'-P energy: -87.732 tors. eta vs tors. theta energy: -172.412 Dist. restrs. and SS energy: 12.895 (S_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: 20 Temperature: 1.050000 Total energy: -1898.337097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.337097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.660412 (E_RNA) where: Base-Base interactions energy: -1231.680 where: short stacking energy: -575.498 Base-Backbone interact. energy: -2.610 local terms energy: -665.370517 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -143.622 flat angles C4'-P-C4' energy: -132.876 flat angles P-C4'-P energy: -85.895 tors. eta vs tors. theta energy: -169.641 Dist. restrs. and SS energy: 1.323 (S_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: 20 Temperature: 1.100000 Total energy: -1661.635308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.635308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.215069 (E_RNA) where: Base-Base interactions energy: -1113.459 where: short stacking energy: -469.785 Base-Backbone interact. energy: -0.191 local terms energy: -568.565213 where: bonds (distance) C4'-P energy: -121.867 bonds (distance) P-C4' energy: -125.799 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -84.539 tors. eta vs tors. theta energy: -114.475 Dist. restrs. and SS energy: 20.580 (S_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: 20 Temperature: 1.150000 Total energy: -1673.401914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.401914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.271487 (E_RNA) where: Base-Base interactions energy: -1117.913 where: short stacking energy: -489.693 Base-Backbone interact. energy: 0.294 local terms energy: -576.653037 where: bonds (distance) C4'-P energy: -111.371 bonds (distance) P-C4' energy: -124.000 flat angles C4'-P-C4' energy: -110.202 flat angles P-C4'-P energy: -99.188 tors. eta vs tors. theta energy: -131.892 Dist. restrs. and SS energy: 20.870 (S_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: 20 Temperature: 1.200000 Total energy: -1441.293711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.293711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.727433 (E_RNA) where: Base-Base interactions energy: -904.978 where: short stacking energy: -409.573 Base-Backbone interact. energy: 0.167 local terms energy: -554.917204 where: bonds (distance) C4'-P energy: -118.859 bonds (distance) P-C4' energy: -115.870 flat angles C4'-P-C4' energy: -129.376 flat angles P-C4'-P energy: -78.757 tors. eta vs tors. theta energy: -112.055 Dist. restrs. and SS energy: 18.434 (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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1399.791467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.791467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.643848 (E_RNA) where: Base-Base interactions energy: -912.073 where: short stacking energy: -425.535 Base-Backbone interact. energy: -0.047 local terms energy: -493.523447 where: bonds (distance) C4'-P energy: -112.893 bonds (distance) P-C4' energy: -99.124 flat angles C4'-P-C4' energy: -111.422 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -97.611 Dist. restrs. and SS energy: 5.852 (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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1187.000011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.000011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.638505 (E_RNA) where: Base-Base interactions energy: -752.978 where: short stacking energy: -297.938 Base-Backbone interact. energy: 4.479 local terms energy: -450.139368 where: bonds (distance) C4'-P energy: -120.287 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -115.724 flat angles P-C4'-P energy: -69.122 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 11.638 (S_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: 20 Temperature: 1.350000 Total energy: -1068.193491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.193491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.436053 (E_RNA) where: Base-Base interactions energy: -679.357 where: short stacking energy: -299.984 Base-Backbone interact. energy: 2.147 local terms energy: -411.226449 where: bonds (distance) C4'-P energy: -91.713 bonds (distance) P-C4' energy: -117.929 flat angles C4'-P-C4' energy: -109.248 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 20.243 (S_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: 21 Temperature: 0.900000 Total energy: -2101.536217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.536217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.075059 (E_RNA) where: Base-Base interactions energy: -1385.170 where: short stacking energy: -634.930 Base-Backbone interact. energy: 0.124 local terms energy: -735.029206 where: bonds (distance) C4'-P energy: -132.741 bonds (distance) P-C4' energy: -144.549 flat angles C4'-P-C4' energy: -155.017 flat angles P-C4'-P energy: -107.836 tors. eta vs tors. theta energy: -194.887 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2043.954014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.954014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.455076 (E_RNA) where: Base-Base interactions energy: -1354.121 where: short stacking energy: -606.881 Base-Backbone interact. energy: -1.709 local terms energy: -703.625619 where: bonds (distance) C4'-P energy: -144.260 bonds (distance) P-C4' energy: -145.294 flat angles C4'-P-C4' energy: -137.464 flat angles P-C4'-P energy: -100.411 tors. eta vs tors. theta energy: -176.196 Dist. restrs. and SS energy: 15.501 (S_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: 21 Temperature: 1.000000 Total energy: -1961.298587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.298587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.322124 (E_RNA) where: Base-Base interactions energy: -1301.017 where: short stacking energy: -588.926 Base-Backbone interact. energy: -3.126 local terms energy: -677.179800 where: bonds (distance) C4'-P energy: -135.528 bonds (distance) P-C4' energy: -138.404 flat angles C4'-P-C4' energy: -140.989 flat angles P-C4'-P energy: -88.184 tors. eta vs tors. theta energy: -174.076 Dist. restrs. and SS energy: 20.024 (S_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: 21 Temperature: 1.050000 Total energy: -1922.045414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.045414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.432864 (E_RNA) where: Base-Base interactions energy: -1282.321 where: short stacking energy: -559.860 Base-Backbone interact. energy: -1.254 local terms energy: -639.858054 where: bonds (distance) C4'-P energy: -126.627 bonds (distance) P-C4' energy: -119.701 flat angles C4'-P-C4' energy: -137.423 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -156.204 Dist. restrs. and SS energy: 1.387 (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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1672.844262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.844262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.131392 (E_RNA) where: Base-Base interactions energy: -1104.880 where: short stacking energy: -459.026 Base-Backbone interact. energy: -0.155 local terms energy: -592.096265 where: bonds (distance) C4'-P energy: -140.628 bonds (distance) P-C4' energy: -123.908 flat angles C4'-P-C4' energy: -129.494 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -113.866 Dist. restrs. and SS energy: 24.287 (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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1619.414987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.414987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.867217 (E_RNA) where: Base-Base interactions energy: -1070.347 where: short stacking energy: -443.671 Base-Backbone interact. energy: -2.616 local terms energy: -570.904870 where: bonds (distance) C4'-P energy: -110.357 bonds (distance) P-C4' energy: -134.413 flat angles C4'-P-C4' energy: -135.197 flat angles P-C4'-P energy: -80.551 tors. eta vs tors. theta energy: -110.387 Dist. restrs. and SS energy: 24.452 (S_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: 21 Temperature: 1.200000 Total energy: -1459.825316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.825316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.063903 (E_RNA) where: Base-Base interactions energy: -943.249 where: short stacking energy: -411.942 Base-Backbone interact. energy: -0.153 local terms energy: -534.661433 where: bonds (distance) C4'-P energy: -130.076 bonds (distance) P-C4' energy: -121.971 flat angles C4'-P-C4' energy: -114.562 flat angles P-C4'-P energy: -69.473 tors. eta vs tors. theta energy: -98.579 Dist. restrs. and SS energy: 18.239 (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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1425.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.974949 (E_RNA) where: Base-Base interactions energy: -926.092 where: short stacking energy: -420.209 Base-Backbone interact. energy: -0.547 local terms energy: -505.334979 where: bonds (distance) C4'-P energy: -103.923 bonds (distance) P-C4' energy: -110.821 flat angles C4'-P-C4' energy: -116.864 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -109.088 Dist. restrs. and SS energy: 6.939 (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: 21 Temperature: 1.300000 Total energy: -1238.735964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.735964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.111745 (E_RNA) where: Base-Base interactions energy: -787.698 where: short stacking energy: -317.878 Base-Backbone interact. energy: 5.785 local terms energy: -474.198494 where: bonds (distance) C4'-P energy: -101.593 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -97.427 flat angles P-C4'-P energy: -79.700 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 17.376 (S_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: 21 Temperature: 1.350000 Total energy: -1083.793409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.793409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.251064 (E_RNA) where: Base-Base interactions energy: -693.605 where: short stacking energy: -302.532 Base-Backbone interact. energy: 3.290 local terms energy: -423.936420 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -105.602 flat angles C4'-P-C4' energy: -110.644 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 30.458 (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: 22 Temperature: 0.900000 Total energy: -2089.033564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.033564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.522306 (E_RNA) where: Base-Base interactions energy: -1371.695 where: short stacking energy: -616.361 Base-Backbone interact. energy: -2.114 local terms energy: -731.713546 where: bonds (distance) C4'-P energy: -134.625 bonds (distance) P-C4' energy: -134.579 flat angles C4'-P-C4' energy: -160.773 flat angles P-C4'-P energy: -111.181 tors. eta vs tors. theta energy: -190.555 Dist. restrs. and SS energy: 16.489 (S_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: -2003.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.102557 (E_RNA) where: Base-Base interactions energy: -1332.384 where: short stacking energy: -599.509 Base-Backbone interact. energy: -1.691 local terms energy: -686.027455 where: bonds (distance) C4'-P energy: -137.446 bonds (distance) P-C4' energy: -140.353 flat angles C4'-P-C4' energy: -146.299 flat angles P-C4'-P energy: -89.635 tors. eta vs tors. theta energy: -172.295 Dist. restrs. and SS energy: 16.531 (S_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: 22 Temperature: 1.000000 Total energy: -1963.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.110978 (E_RNA) where: Base-Base interactions energy: -1289.708 where: short stacking energy: -580.633 Base-Backbone interact. energy: 0.630 local terms energy: -676.032404 where: bonds (distance) C4'-P energy: -139.833 bonds (distance) P-C4' energy: -118.670 flat angles C4'-P-C4' energy: -145.294 flat angles P-C4'-P energy: -109.401 tors. eta vs tors. theta energy: -162.834 Dist. restrs. and SS energy: 1.279 (S_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: 22 Temperature: 1.050000 Total energy: -1848.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.105533 (E_RNA) where: Base-Base interactions energy: -1218.016 where: short stacking energy: -523.138 Base-Backbone interact. energy: -4.848 local terms energy: -645.242055 where: bonds (distance) C4'-P energy: -137.724 bonds (distance) P-C4' energy: -128.256 flat angles C4'-P-C4' energy: -145.505 flat angles P-C4'-P energy: -95.375 tors. eta vs tors. theta energy: -138.381 Dist. restrs. and SS energy: 19.138 (S_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: 22 Temperature: 1.100000 Total energy: -1652.671461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.671461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.056405 (E_RNA) where: Base-Base interactions energy: -1097.134 where: short stacking energy: -474.340 Base-Backbone interact. energy: -1.433 local terms energy: -568.489517 where: bonds (distance) C4'-P energy: -120.855 bonds (distance) P-C4' energy: -120.107 flat angles C4'-P-C4' energy: -137.531 flat angles P-C4'-P energy: -69.053 tors. eta vs tors. theta energy: -120.943 Dist. restrs. and SS energy: 14.385 (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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1628.365685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.365685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.467082 (E_RNA) where: Base-Base interactions energy: -1068.861 where: short stacking energy: -437.215 Base-Backbone interact. energy: -2.748 local terms energy: -577.857657 where: bonds (distance) C4'-P energy: -123.823 bonds (distance) P-C4' energy: -126.987 flat angles C4'-P-C4' energy: -134.309 flat angles P-C4'-P energy: -72.561 tors. eta vs tors. theta energy: -120.177 Dist. restrs. and SS energy: 21.101 (S_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: -1454.939788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.939788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.506912 (E_RNA) where: Base-Base interactions energy: -925.235 where: short stacking energy: -415.699 Base-Backbone interact. energy: -1.252 local terms energy: -548.019657 where: bonds (distance) C4'-P energy: -122.558 bonds (distance) P-C4' energy: -117.127 flat angles C4'-P-C4' energy: -130.456 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -112.654 Dist. restrs. and SS energy: 19.567 (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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1421.895661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.895661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.680237 (E_RNA) where: Base-Base interactions energy: -888.329 where: short stacking energy: -391.387 Base-Backbone interact. energy: 7.008 local terms energy: -550.359479 where: bonds (distance) C4'-P energy: -106.122 bonds (distance) P-C4' energy: -133.394 flat angles C4'-P-C4' energy: -118.691 flat angles P-C4'-P energy: -88.242 tors. eta vs tors. theta energy: -103.911 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1246.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.497352 (E_RNA) where: Base-Base interactions energy: -770.294 where: short stacking energy: -345.157 Base-Backbone interact. energy: -3.245 local terms energy: -488.958887 where: bonds (distance) C4'-P energy: -122.934 bonds (distance) P-C4' energy: -118.905 flat angles C4'-P-C4' energy: -115.040 flat angles P-C4'-P energy: -72.279 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 15.930 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -996.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.693255 (E_RNA) where: Base-Base interactions energy: -611.672 where: short stacking energy: -263.010 Base-Backbone interact. energy: 1.174 local terms energy: -423.194783 where: bonds (distance) C4'-P energy: -114.958 bonds (distance) P-C4' energy: -114.848 flat angles C4'-P-C4' energy: -100.601 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 37.621 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2122.993614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.993614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.999649 (E_RNA) where: Base-Base interactions energy: -1416.727 where: short stacking energy: -619.542 Base-Backbone interact. energy: -5.356 local terms energy: -717.916869 where: bonds (distance) C4'-P energy: -133.299 bonds (distance) P-C4' energy: -144.071 flat angles C4'-P-C4' energy: -164.134 flat angles P-C4'-P energy: -100.711 tors. eta vs tors. theta energy: -175.701 Dist. restrs. and SS energy: 17.006 (S_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: 23 Temperature: 0.950000 Total energy: -2065.703106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.703106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.205167 (E_RNA) where: Base-Base interactions energy: -1343.272 where: short stacking energy: -612.852 Base-Backbone interact. energy: 0.070 local terms energy: -725.003503 where: bonds (distance) C4'-P energy: -138.409 bonds (distance) P-C4' energy: -148.323 flat angles C4'-P-C4' energy: -155.747 flat angles P-C4'-P energy: -95.669 tors. eta vs tors. theta energy: -186.856 Dist. restrs. and SS energy: 2.502 (S_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: 23 Temperature: 1.000000 Total energy: -2008.431093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.431093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.062800 (E_RNA) where: Base-Base interactions energy: -1341.513 where: short stacking energy: -571.879 Base-Backbone interact. energy: -3.137 local terms energy: -675.413063 where: bonds (distance) C4'-P energy: -144.219 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -149.223 flat angles P-C4'-P energy: -98.506 tors. eta vs tors. theta energy: -172.244 Dist. restrs. and SS energy: 11.632 (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: 23 Temperature: 1.050000 Total energy: -1847.531754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.531754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.804504 (E_RNA) where: Base-Base interactions energy: -1226.962 where: short stacking energy: -539.123 Base-Backbone interact. energy: -1.722 local terms energy: -635.120470 where: bonds (distance) C4'-P energy: -125.491 bonds (distance) P-C4' energy: -113.968 flat angles C4'-P-C4' energy: -155.658 flat angles P-C4'-P energy: -86.323 tors. eta vs tors. theta energy: -153.681 Dist. restrs. and SS energy: 16.273 (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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1682.594327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.594327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.915620 (E_RNA) where: Base-Base interactions energy: -1117.671 where: short stacking energy: -492.695 Base-Backbone interact. energy: 0.258 local terms energy: -578.503181 where: bonds (distance) C4'-P energy: -138.436 bonds (distance) P-C4' energy: -114.964 flat angles C4'-P-C4' energy: -133.301 flat angles P-C4'-P energy: -79.029 tors. eta vs tors. theta energy: -112.773 Dist. restrs. and SS energy: 13.321 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1652.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.970392 (E_RNA) where: Base-Base interactions energy: -1088.942 where: short stacking energy: -487.627 Base-Backbone interact. energy: 0.729 local terms energy: -589.757841 where: bonds (distance) C4'-P energy: -112.513 bonds (distance) P-C4' energy: -126.873 flat angles C4'-P-C4' energy: -137.296 flat angles P-C4'-P energy: -78.684 tors. eta vs tors. theta energy: -134.391 Dist. restrs. and SS energy: 25.965 (S_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: -1430.739787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.739787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.024876 (E_RNA) where: Base-Base interactions energy: -893.912 where: short stacking energy: -410.380 Base-Backbone interact. energy: -1.951 local terms energy: -555.162166 where: bonds (distance) C4'-P energy: -123.642 bonds (distance) P-C4' energy: -131.306 flat angles C4'-P-C4' energy: -137.409 flat angles P-C4'-P energy: -67.187 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 20.285 (S_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: -1407.797293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.797293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.238715 (E_RNA) where: Base-Base interactions energy: -866.809 where: short stacking energy: -382.201 Base-Backbone interact. energy: -0.594 local terms energy: -548.835841 where: bonds (distance) C4'-P energy: -132.784 bonds (distance) P-C4' energy: -120.403 flat angles C4'-P-C4' energy: -136.661 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -108.702 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1171.801509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.801509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.418805 (E_RNA) where: Base-Base interactions energy: -732.592 where: short stacking energy: -319.699 Base-Backbone interact. energy: 2.095 local terms energy: -462.921269 where: bonds (distance) C4'-P energy: -113.338 bonds (distance) P-C4' energy: -108.982 flat angles C4'-P-C4' energy: -101.032 flat angles P-C4'-P energy: -63.406 tors. eta vs tors. theta energy: -76.163 Dist. restrs. and SS energy: 21.617 (S_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: 23 Temperature: 1.350000 Total energy: -979.219364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.219364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.389121 (E_RNA) where: Base-Base interactions energy: -584.856 where: short stacking energy: -244.536 Base-Backbone interact. energy: -1.605 local terms energy: -433.928727 where: bonds (distance) C4'-P energy: -109.300 bonds (distance) P-C4' energy: -128.827 flat angles C4'-P-C4' energy: -124.466 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 41.170 (S_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: 24 Temperature: 0.900000 Total energy: -2143.895378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.895378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.099893 (E_RNA) where: Base-Base interactions energy: -1438.397 where: short stacking energy: -643.901 Base-Backbone interact. energy: -3.253 local terms energy: -724.450010 where: bonds (distance) C4'-P energy: -132.873 bonds (distance) P-C4' energy: -149.138 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -108.968 tors. eta vs tors. theta energy: -183.803 Dist. restrs. and SS energy: 22.205 (S_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: 24 Temperature: 0.950000 Total energy: -2076.590334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.590334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.816804 (E_RNA) where: Base-Base interactions energy: -1373.748 where: short stacking energy: -618.491 Base-Backbone interact. energy: -1.643 local terms energy: -702.426594 where: bonds (distance) C4'-P energy: -140.575 bonds (distance) P-C4' energy: -145.545 flat angles C4'-P-C4' energy: -143.408 flat angles P-C4'-P energy: -96.594 tors. eta vs tors. theta energy: -176.305 Dist. restrs. and SS energy: 1.226 (S_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: 24 Temperature: 1.000000 Total energy: -1993.991539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.991539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.533169 (E_RNA) where: Base-Base interactions energy: -1369.383 where: short stacking energy: -572.218 Base-Backbone interact. energy: -4.349 local terms energy: -629.801255 where: bonds (distance) C4'-P energy: -132.220 bonds (distance) P-C4' energy: -109.270 flat angles C4'-P-C4' energy: -136.664 flat angles P-C4'-P energy: -87.999 tors. eta vs tors. theta energy: -163.648 Dist. restrs. and SS energy: 9.542 (S_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: 24 Temperature: 1.050000 Total energy: -1862.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.738308 (E_RNA) where: Base-Base interactions energy: -1222.436 where: short stacking energy: -549.465 Base-Backbone interact. energy: -2.877 local terms energy: -649.424401 where: bonds (distance) C4'-P energy: -125.925 bonds (distance) P-C4' energy: -133.416 flat angles C4'-P-C4' energy: -140.422 flat angles P-C4'-P energy: -90.538 tors. eta vs tors. theta energy: -159.123 Dist. restrs. and SS energy: 12.337 (S_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: -1694.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.517001 (E_RNA) where: Base-Base interactions energy: -1098.794 where: short stacking energy: -486.579 Base-Backbone interact. energy: -4.470 local terms energy: -610.253607 where: bonds (distance) C4'-P energy: -138.930 bonds (distance) P-C4' energy: -126.992 flat angles C4'-P-C4' energy: -137.893 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -131.860 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1592.539672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.539672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.298644 (E_RNA) where: Base-Base interactions energy: -1039.098 where: short stacking energy: -468.744 Base-Backbone interact. energy: -1.673 local terms energy: -570.527344 where: bonds (distance) C4'-P energy: -130.894 bonds (distance) P-C4' energy: -120.889 flat angles C4'-P-C4' energy: -115.555 flat angles P-C4'-P energy: -85.571 tors. eta vs tors. theta energy: -117.618 Dist. restrs. and SS energy: 18.759 (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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1515.284308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.284308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.480273 (E_RNA) where: Base-Base interactions energy: -982.721 where: short stacking energy: -439.792 Base-Backbone interact. energy: 2.363 local terms energy: -541.122661 where: bonds (distance) C4'-P energy: -106.218 bonds (distance) P-C4' energy: -131.501 flat angles C4'-P-C4' energy: -113.119 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -111.095 Dist. restrs. and SS energy: 6.196 (S_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: -1352.269877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.269877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.045608 (E_RNA) where: Base-Base interactions energy: -843.457 where: short stacking energy: -344.433 Base-Backbone interact. energy: 0.424 local terms energy: -531.012057 where: bonds (distance) C4'-P energy: -124.666 bonds (distance) P-C4' energy: -138.673 flat angles C4'-P-C4' energy: -116.081 flat angles P-C4'-P energy: -67.429 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: 21.776 (S_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: -1191.968048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.968048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.154207 (E_RNA) where: Base-Base interactions energy: -746.431 where: short stacking energy: -312.424 Base-Backbone interact. energy: -2.263 local terms energy: -461.459655 where: bonds (distance) C4'-P energy: -101.809 bonds (distance) P-C4' energy: -127.506 flat angles C4'-P-C4' energy: -96.585 flat angles P-C4'-P energy: -71.833 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 18.186 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1040.421630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.421630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.778408 (E_RNA) where: Base-Base interactions energy: -638.940 where: short stacking energy: -254.961 Base-Backbone interact. energy: -0.338 local terms energy: -433.499954 where: bonds (distance) C4'-P energy: -102.074 bonds (distance) P-C4' energy: -130.334 flat angles C4'-P-C4' energy: -106.266 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 32.357 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2191.726047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.726047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.800489 (E_RNA) where: Base-Base interactions energy: -1460.026 where: short stacking energy: -649.303 Base-Backbone interact. energy: -5.160 local terms energy: -747.614878 where: bonds (distance) C4'-P energy: -148.641 bonds (distance) P-C4' energy: -151.832 flat angles C4'-P-C4' energy: -155.378 flat angles P-C4'-P energy: -113.311 tors. eta vs tors. theta energy: -178.453 Dist. restrs. and SS energy: 21.074 (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: 25 Temperature: 0.950000 Total energy: -2067.913549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.913549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.524259 (E_RNA) where: Base-Base interactions energy: -1390.568 where: short stacking energy: -602.149 Base-Backbone interact. energy: 0.954 local terms energy: -687.909938 where: bonds (distance) C4'-P energy: -128.980 bonds (distance) P-C4' energy: -147.009 flat angles C4'-P-C4' energy: -145.408 flat angles P-C4'-P energy: -89.646 tors. eta vs tors. theta energy: -176.867 Dist. restrs. and SS energy: 9.611 (S_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: 25 Temperature: 1.000000 Total energy: -2003.899308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.899308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.056050 (E_RNA) where: Base-Base interactions energy: -1307.073 where: short stacking energy: -573.178 Base-Backbone interact. energy: -0.993 local terms energy: -697.989849 where: bonds (distance) C4'-P energy: -144.063 bonds (distance) P-C4' energy: -133.049 flat angles C4'-P-C4' energy: -149.841 flat angles P-C4'-P energy: -102.372 tors. eta vs tors. theta energy: -168.665 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: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1864.178960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.178960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.965932 (E_RNA) where: Base-Base interactions energy: -1236.186 where: short stacking energy: -537.937 Base-Backbone interact. energy: -3.802 local terms energy: -639.978143 where: bonds (distance) C4'-P energy: -118.635 bonds (distance) P-C4' energy: -133.217 flat angles C4'-P-C4' energy: -146.647 flat angles P-C4'-P energy: -92.442 tors. eta vs tors. theta energy: -149.037 Dist. restrs. and SS energy: 15.787 (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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1766.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.291684 (E_RNA) where: Base-Base interactions energy: -1169.324 where: short stacking energy: -490.157 Base-Backbone interact. energy: 0.514 local terms energy: -615.482485 where: bonds (distance) C4'-P energy: -114.781 bonds (distance) P-C4' energy: -136.488 flat angles C4'-P-C4' energy: -131.512 flat angles P-C4'-P energy: -89.353 tors. eta vs tors. theta energy: -143.348 Dist. restrs. and SS energy: 17.938 (S_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: 25 Temperature: 1.150000 Total energy: -1622.007806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.007806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.740271 (E_RNA) where: Base-Base interactions energy: -1041.778 where: short stacking energy: -424.908 Base-Backbone interact. energy: 1.819 local terms energy: -595.780525 where: bonds (distance) C4'-P energy: -127.024 bonds (distance) P-C4' energy: -119.386 flat angles C4'-P-C4' energy: -143.360 flat angles P-C4'-P energy: -95.252 tors. eta vs tors. theta energy: -110.759 Dist. restrs. and SS energy: 13.732 (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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1490.922901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.922901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.541925 (E_RNA) where: Base-Base interactions energy: -967.579 where: short stacking energy: -415.593 Base-Backbone interact. energy: -2.839 local terms energy: -528.123296 where: bonds (distance) C4'-P energy: -114.601 bonds (distance) P-C4' energy: -131.029 flat angles C4'-P-C4' energy: -122.270 flat angles P-C4'-P energy: -66.738 tors. eta vs tors. theta energy: -93.486 Dist. restrs. and SS energy: 7.619 (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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1371.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.520865 (E_RNA) where: Base-Base interactions energy: -882.402 where: short stacking energy: -386.832 Base-Backbone interact. energy: 0.797 local terms energy: -517.915611 where: bonds (distance) C4'-P energy: -136.539 bonds (distance) P-C4' energy: -105.456 flat angles C4'-P-C4' energy: -101.653 flat angles P-C4'-P energy: -79.543 tors. eta vs tors. theta energy: -94.725 Dist. restrs. and SS energy: 28.009 (S_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: 25 Temperature: 1.300000 Total energy: -1226.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.119658 (E_RNA) where: Base-Base interactions energy: -761.967 where: short stacking energy: -319.409 Base-Backbone interact. energy: -0.964 local terms energy: -480.188836 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -120.945 flat angles C4'-P-C4' energy: -102.608 flat angles P-C4'-P energy: -88.813 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 16.699 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1044.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.537964 (E_RNA) where: Base-Base interactions energy: -630.387 where: short stacking energy: -261.096 Base-Backbone interact. energy: -4.354 local terms energy: -434.796163 where: bonds (distance) C4'-P energy: -109.949 bonds (distance) P-C4' energy: -107.749 flat angles C4'-P-C4' energy: -92.039 flat angles P-C4'-P energy: -82.191 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 24.580 (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: 26 Temperature: 0.900000 Total energy: -2154.559964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.559964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.286110 (E_RNA) where: Base-Base interactions energy: -1456.240 where: short stacking energy: -649.613 Base-Backbone interact. energy: -2.304 local terms energy: -717.741650 where: bonds (distance) C4'-P energy: -134.654 bonds (distance) P-C4' energy: -134.037 flat angles C4'-P-C4' energy: -151.584 flat angles P-C4'-P energy: -102.370 tors. eta vs tors. theta energy: -195.097 Dist. restrs. and SS energy: 21.726 (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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2079.072598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.072598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.412056 (E_RNA) where: Base-Base interactions energy: -1394.963 where: short stacking energy: -610.045 Base-Backbone interact. energy: -1.620 local terms energy: -695.829703 where: bonds (distance) C4'-P energy: -134.445 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -143.331 flat angles P-C4'-P energy: -107.438 tors. eta vs tors. theta energy: -167.586 Dist. restrs. and SS energy: 13.339 (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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1978.256231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.256231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.668192 (E_RNA) where: Base-Base interactions energy: -1318.538 where: short stacking energy: -571.534 Base-Backbone interact. energy: -2.803 local terms energy: -667.327096 where: bonds (distance) C4'-P energy: -131.501 bonds (distance) P-C4' energy: -138.192 flat angles C4'-P-C4' energy: -145.303 flat angles P-C4'-P energy: -86.116 tors. eta vs tors. theta energy: -166.215 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: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1939.078531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.078531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.552137 (E_RNA) where: Base-Base interactions energy: -1249.473 where: short stacking energy: -571.741 Base-Backbone interact. energy: -2.682 local terms energy: -689.397087 where: bonds (distance) C4'-P energy: -139.196 bonds (distance) P-C4' energy: -147.118 flat angles C4'-P-C4' energy: -137.662 flat angles P-C4'-P energy: -97.480 tors. eta vs tors. theta energy: -167.941 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1764.375827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.375827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.764936 (E_RNA) where: Base-Base interactions energy: -1167.695 where: short stacking energy: -510.929 Base-Backbone interact. energy: -3.381 local terms energy: -609.688265 where: bonds (distance) C4'-P energy: -128.766 bonds (distance) P-C4' energy: -138.224 flat angles C4'-P-C4' energy: -121.988 flat angles P-C4'-P energy: -76.572 tors. eta vs tors. theta energy: -144.138 Dist. restrs. and SS energy: 16.389 (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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1605.111666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.111666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.721317 (E_RNA) where: Base-Base interactions energy: -1089.036 where: short stacking energy: -460.608 Base-Backbone interact. energy: -1.850 local terms energy: -532.835395 where: bonds (distance) C4'-P energy: -107.659 bonds (distance) P-C4' energy: -114.645 flat angles C4'-P-C4' energy: -132.408 flat angles P-C4'-P energy: -71.473 tors. eta vs tors. theta energy: -106.650 Dist. restrs. and SS energy: 18.610 (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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1506.383094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.383094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.353891 (E_RNA) where: Base-Base interactions energy: -998.152 where: short stacking energy: -423.665 Base-Backbone interact. energy: 7.645 local terms energy: -524.846158 where: bonds (distance) C4'-P energy: -107.805 bonds (distance) P-C4' energy: -125.960 flat angles C4'-P-C4' energy: -122.159 flat angles P-C4'-P energy: -72.836 tors. eta vs tors. theta energy: -96.086 Dist. restrs. and SS energy: 8.971 (S_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: 26 Temperature: 1.250000 Total energy: -1346.882990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.882990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.754258 (E_RNA) where: Base-Base interactions energy: -874.254 where: short stacking energy: -373.700 Base-Backbone interact. energy: 1.688 local terms energy: -491.188024 where: bonds (distance) C4'-P energy: -102.631 bonds (distance) P-C4' energy: -127.132 flat angles C4'-P-C4' energy: -105.747 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -88.928 Dist. restrs. and SS energy: 16.871 (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: 26 Temperature: 1.300000 Total energy: -1144.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.011042 (E_RNA) where: Base-Base interactions energy: -727.519 where: short stacking energy: -289.641 Base-Backbone interact. energy: 4.294 local terms energy: -445.786000 where: bonds (distance) C4'-P energy: -109.404 bonds (distance) P-C4' energy: -125.673 flat angles C4'-P-C4' energy: -107.801 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 24.207 (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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1137.509877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.509877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.935175 (E_RNA) where: Base-Base interactions energy: -715.365 where: short stacking energy: -314.099 Base-Backbone interact. energy: 2.433 local terms energy: -445.003748 where: bonds (distance) C4'-P energy: -105.236 bonds (distance) P-C4' energy: -116.623 flat angles C4'-P-C4' energy: -107.692 flat angles P-C4'-P energy: -74.747 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 20.425 (S_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: 27 Temperature: 0.900000 Total energy: -2144.228666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.228666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.992187 (E_RNA) where: Base-Base interactions energy: -1444.961 where: short stacking energy: -631.112 Base-Backbone interact. energy: -5.257 local terms energy: -710.774418 where: bonds (distance) C4'-P energy: -127.304 bonds (distance) P-C4' energy: -135.981 flat angles C4'-P-C4' energy: -148.959 flat angles P-C4'-P energy: -103.303 tors. eta vs tors. theta energy: -195.227 Dist. restrs. and SS energy: 16.764 (S_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: 27 Temperature: 0.950000 Total energy: -2094.005337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.005337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.707269 (E_RNA) where: Base-Base interactions energy: -1384.237 where: short stacking energy: -616.131 Base-Backbone interact. energy: 0.797 local terms energy: -725.267119 where: bonds (distance) C4'-P energy: -131.443 bonds (distance) P-C4' energy: -133.570 flat angles C4'-P-C4' energy: -165.072 flat angles P-C4'-P energy: -101.340 tors. eta vs tors. theta energy: -193.843 Dist. restrs. and SS energy: 14.702 (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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1962.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.712345 (E_RNA) where: Base-Base interactions energy: -1303.658 where: short stacking energy: -583.672 Base-Backbone interact. energy: -2.606 local terms energy: -671.448865 where: bonds (distance) C4'-P energy: -135.260 bonds (distance) P-C4' energy: -128.440 flat angles C4'-P-C4' energy: -151.888 flat angles P-C4'-P energy: -83.895 tors. eta vs tors. theta energy: -171.965 Dist. restrs. and SS energy: 14.817 (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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1948.409595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.409595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.620677 (E_RNA) where: Base-Base interactions energy: -1262.216 where: short stacking energy: -565.827 Base-Backbone interact. energy: -3.893 local terms energy: -683.511774 where: bonds (distance) C4'-P energy: -139.151 bonds (distance) P-C4' energy: -140.530 flat angles C4'-P-C4' energy: -143.276 flat angles P-C4'-P energy: -93.663 tors. eta vs tors. theta energy: -166.892 Dist. restrs. and SS energy: 1.211 (S_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: 27 Temperature: 1.100000 Total energy: -1779.003269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.003269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.650687 (E_RNA) where: Base-Base interactions energy: -1179.555 where: short stacking energy: -513.737 Base-Backbone interact. energy: 2.541 local terms energy: -617.636992 where: bonds (distance) C4'-P energy: -124.995 bonds (distance) P-C4' energy: -122.558 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -85.889 tors. eta vs tors. theta energy: -149.836 Dist. restrs. and SS energy: 15.647 (S_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: 27 Temperature: 1.150000 Total energy: -1573.841424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.841424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.995888 (E_RNA) where: Base-Base interactions energy: -1012.732 where: short stacking energy: -421.971 Base-Backbone interact. energy: -1.906 local terms energy: -575.357497 where: bonds (distance) C4'-P energy: -135.227 bonds (distance) P-C4' energy: -124.840 flat angles C4'-P-C4' energy: -133.213 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -111.041 Dist. restrs. and SS energy: 16.154 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1552.604222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.604222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.247572 (E_RNA) where: Base-Base interactions energy: -1017.150 where: short stacking energy: -428.192 Base-Backbone interact. energy: -5.455 local terms energy: -533.642466 where: bonds (distance) C4'-P energy: -113.405 bonds (distance) P-C4' energy: -114.874 flat angles C4'-P-C4' energy: -104.744 flat angles P-C4'-P energy: -88.382 tors. eta vs tors. theta energy: -112.238 Dist. restrs. and SS energy: 3.643 (S_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: 27 Temperature: 1.250000 Total energy: -1377.520216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.839296 (E_RNA) where: Base-Base interactions energy: -903.334 where: short stacking energy: -405.489 Base-Backbone interact. energy: -2.488 local terms energy: -501.017261 where: bonds (distance) C4'-P energy: -103.180 bonds (distance) P-C4' energy: -132.755 flat angles C4'-P-C4' energy: -100.805 flat angles P-C4'-P energy: -64.229 tors. eta vs tors. theta energy: -100.049 Dist. restrs. and SS energy: 29.319 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1201.103505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.103505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.845008 (E_RNA) where: Base-Base interactions energy: -725.888 where: short stacking energy: -316.311 Base-Backbone interact. energy: -0.281 local terms energy: -497.675473 where: bonds (distance) C4'-P energy: -126.578 bonds (distance) P-C4' energy: -114.519 flat angles C4'-P-C4' energy: -129.578 flat angles P-C4'-P energy: -64.359 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 22.742 (S_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: 27 Temperature: 1.350000 Total energy: -1121.582782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.582782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.929687 (E_RNA) where: Base-Base interactions energy: -698.850 where: short stacking energy: -260.788 Base-Backbone interact. energy: -0.420 local terms energy: -444.660172 where: bonds (distance) C4'-P energy: -94.702 bonds (distance) P-C4' energy: -133.110 flat angles C4'-P-C4' energy: -106.192 flat angles P-C4'-P energy: -70.846 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 22.347 (S_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: -2140.347544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.347544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.530969 (E_RNA) where: Base-Base interactions energy: -1435.329 where: short stacking energy: -669.056 Base-Backbone interact. energy: -2.117 local terms energy: -719.085628 where: bonds (distance) C4'-P energy: -134.917 bonds (distance) P-C4' energy: -133.457 flat angles C4'-P-C4' energy: -149.827 flat angles P-C4'-P energy: -103.519 tors. eta vs tors. theta energy: -197.366 Dist. restrs. and SS energy: 16.183 (S_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: 28 Temperature: 0.950000 Total energy: -2070.174391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.174391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.032711 (E_RNA) where: Base-Base interactions energy: -1397.345 where: short stacking energy: -602.174 Base-Backbone interact. energy: -1.511 local terms energy: -689.176201 where: bonds (distance) C4'-P energy: -130.604 bonds (distance) P-C4' energy: -135.931 flat angles C4'-P-C4' energy: -146.683 flat angles P-C4'-P energy: -90.725 tors. eta vs tors. theta energy: -185.233 Dist. restrs. and SS energy: 17.858 (S_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: 28 Temperature: 1.000000 Total energy: -1962.235969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.235969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.743014 (E_RNA) where: Base-Base interactions energy: -1281.391 where: short stacking energy: -585.306 Base-Backbone interact. energy: -2.269 local terms energy: -695.082897 where: bonds (distance) C4'-P energy: -138.539 bonds (distance) P-C4' energy: -135.500 flat angles C4'-P-C4' energy: -159.583 flat angles P-C4'-P energy: -100.396 tors. eta vs tors. theta energy: -161.066 Dist. restrs. and SS energy: 16.507 (S_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: 28 Temperature: 1.050000 Total energy: -1885.532672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.223830 (E_RNA) where: Base-Base interactions energy: -1243.616 where: short stacking energy: -531.356 Base-Backbone interact. energy: -3.127 local terms energy: -640.480993 where: bonds (distance) C4'-P energy: -136.375 bonds (distance) P-C4' energy: -128.098 flat angles C4'-P-C4' energy: -139.528 flat angles P-C4'-P energy: -74.785 tors. eta vs tors. theta energy: -161.695 Dist. restrs. and SS energy: 1.691 (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: 28 Temperature: 1.100000 Total energy: -1834.826054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.826054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.607720 (E_RNA) where: Base-Base interactions energy: -1253.217 where: short stacking energy: -556.368 Base-Backbone interact. energy: -2.018 local terms energy: -593.373256 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -111.682 flat angles C4'-P-C4' energy: -128.451 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -153.750 Dist. restrs. and SS energy: 13.782 (S_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: 28 Temperature: 1.150000 Total energy: -1623.202374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.202374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.441622 (E_RNA) where: Base-Base interactions energy: -1050.346 where: short stacking energy: -461.631 Base-Backbone interact. energy: -1.137 local terms energy: -582.958498 where: bonds (distance) C4'-P energy: -119.654 bonds (distance) P-C4' energy: -137.862 flat angles C4'-P-C4' energy: -135.377 flat angles P-C4'-P energy: -71.502 tors. eta vs tors. theta energy: -118.564 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1516.589079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.589079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.804100 (E_RNA) where: Base-Base interactions energy: -957.400 where: short stacking energy: -412.985 Base-Backbone interact. energy: -5.346 local terms energy: -561.057842 where: bonds (distance) C4'-P energy: -122.593 bonds (distance) P-C4' energy: -127.040 flat angles C4'-P-C4' energy: -119.597 flat angles P-C4'-P energy: -87.410 tors. eta vs tors. theta energy: -104.418 Dist. restrs. and SS energy: 7.215 (S_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: 28 Temperature: 1.250000 Total energy: -1370.050881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.050881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.688212 (E_RNA) where: Base-Base interactions energy: -876.117 where: short stacking energy: -367.344 Base-Backbone interact. energy: 1.464 local terms energy: -516.034562 where: bonds (distance) C4'-P energy: -128.761 bonds (distance) P-C4' energy: -104.867 flat angles C4'-P-C4' energy: -113.368 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 20.637 (S_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: 28 Temperature: 1.300000 Total energy: -1220.597240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.597240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.941194 (E_RNA) where: Base-Base interactions energy: -775.898 where: short stacking energy: -327.270 Base-Backbone interact. energy: -4.416 local terms energy: -453.628018 where: bonds (distance) C4'-P energy: -129.262 bonds (distance) P-C4' energy: -114.096 flat angles C4'-P-C4' energy: -90.192 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 13.344 (S_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: 28 Temperature: 1.350000 Total energy: -1128.005534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.005534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.900772 (E_RNA) where: Base-Base interactions energy: -711.320 where: short stacking energy: -309.543 Base-Backbone interact. energy: 6.385 local terms energy: -441.966185 where: bonds (distance) C4'-P energy: -98.700 bonds (distance) P-C4' energy: -120.995 flat angles C4'-P-C4' energy: -97.863 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 18.895 (S_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: -2161.332768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.332768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.389766 (E_RNA) where: Base-Base interactions energy: -1434.554 where: short stacking energy: -648.045 Base-Backbone interact. energy: -0.014 local terms energy: -742.821960 where: bonds (distance) C4'-P energy: -152.490 bonds (distance) P-C4' energy: -138.170 flat angles C4'-P-C4' energy: -147.657 flat angles P-C4'-P energy: -102.789 tors. eta vs tors. theta energy: -201.716 Dist. restrs. and SS energy: 16.057 (S_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: 29 Temperature: 0.950000 Total energy: -2059.862760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.862760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.133010 (E_RNA) where: Base-Base interactions energy: -1386.685 where: short stacking energy: -610.484 Base-Backbone interact. energy: -2.987 local terms energy: -685.461602 where: bonds (distance) C4'-P energy: -132.246 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -156.589 flat angles P-C4'-P energy: -86.064 tors. eta vs tors. theta energy: -181.034 Dist. restrs. and SS energy: 15.270 (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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1960.672509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.672509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.826302 (E_RNA) where: Base-Base interactions energy: -1300.285 where: short stacking energy: -580.567 Base-Backbone interact. energy: -1.714 local terms energy: -671.827256 where: bonds (distance) C4'-P energy: -134.134 bonds (distance) P-C4' energy: -130.017 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -91.012 tors. eta vs tors. theta energy: -162.881 Dist. restrs. and SS energy: 13.154 (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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1872.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.539584 (E_RNA) where: Base-Base interactions energy: -1233.369 where: short stacking energy: -557.433 Base-Backbone interact. energy: 1.195 local terms energy: -642.365441 where: bonds (distance) C4'-P energy: -121.852 bonds (distance) P-C4' energy: -130.758 flat angles C4'-P-C4' energy: -148.334 flat angles P-C4'-P energy: -89.890 tors. eta vs tors. theta energy: -151.532 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1843.712244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.712244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.785858 (E_RNA) where: Base-Base interactions energy: -1208.567 where: short stacking energy: -516.939 Base-Backbone interact. energy: -0.957 local terms energy: -652.261601 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -132.083 flat angles C4'-P-C4' energy: -145.332 flat angles P-C4'-P energy: -95.113 tors. eta vs tors. theta energy: -143.872 Dist. restrs. and SS energy: 18.074 (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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1625.625547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.625547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.335086 (E_RNA) where: Base-Base interactions energy: -1054.719 where: short stacking energy: -465.286 Base-Backbone interact. energy: 0.158 local terms energy: -587.774957 where: bonds (distance) C4'-P energy: -119.190 bonds (distance) P-C4' energy: -110.940 flat angles C4'-P-C4' energy: -141.419 flat angles P-C4'-P energy: -84.322 tors. eta vs tors. theta energy: -131.904 Dist. restrs. and SS energy: 16.710 (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: 29 Temperature: 1.200000 Total energy: -1514.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.318441 (E_RNA) where: Base-Base interactions energy: -982.421 where: short stacking energy: -416.309 Base-Backbone interact. energy: -2.806 local terms energy: -537.091098 where: bonds (distance) C4'-P energy: -107.731 bonds (distance) P-C4' energy: -132.238 flat angles C4'-P-C4' energy: -128.875 flat angles P-C4'-P energy: -79.724 tors. eta vs tors. theta energy: -88.523 Dist. restrs. and SS energy: 8.260 (S_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: 29 Temperature: 1.250000 Total energy: -1393.310089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.310089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.474711 (E_RNA) where: Base-Base interactions energy: -902.847 where: short stacking energy: -377.335 Base-Backbone interact. energy: -1.721 local terms energy: -508.906637 where: bonds (distance) C4'-P energy: -117.143 bonds (distance) P-C4' energy: -123.760 flat angles C4'-P-C4' energy: -121.951 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: 20.165 (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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1238.544840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.064235 (E_RNA) where: Base-Base interactions energy: -798.788 where: short stacking energy: -345.825 Base-Backbone interact. energy: -2.422 local terms energy: -451.853548 where: bonds (distance) C4'-P energy: -116.406 bonds (distance) P-C4' energy: -104.196 flat angles C4'-P-C4' energy: -108.708 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 14.519 (S_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: 29 Temperature: 1.350000 Total energy: -1075.306053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.306053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.280596 (E_RNA) where: Base-Base interactions energy: -679.894 where: short stacking energy: -286.655 Base-Backbone interact. energy: 0.111 local terms energy: -414.498183 where: bonds (distance) C4'-P energy: -112.043 bonds (distance) P-C4' energy: -102.178 flat angles C4'-P-C4' energy: -115.143 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 18.975 (S_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: -2173.711230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.204744 (E_RNA) where: Base-Base interactions energy: -1439.205 where: short stacking energy: -669.229 Base-Backbone interact. energy: 0.223 local terms energy: -750.222871 where: bonds (distance) C4'-P energy: -146.092 bonds (distance) P-C4' energy: -138.327 flat angles C4'-P-C4' energy: -162.423 flat angles P-C4'-P energy: -96.224 tors. eta vs tors. theta energy: -207.157 Dist. restrs. and SS energy: 15.494 (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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2074.225861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.225861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.969574 (E_RNA) where: Base-Base interactions energy: -1368.147 where: short stacking energy: -608.001 Base-Backbone interact. energy: 1.309 local terms energy: -718.131337 where: bonds (distance) C4'-P energy: -138.773 bonds (distance) P-C4' energy: -140.759 flat angles C4'-P-C4' energy: -146.826 flat angles P-C4'-P energy: -97.706 tors. eta vs tors. theta energy: -194.068 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1956.734264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.734264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.686486 (E_RNA) where: Base-Base interactions energy: -1304.439 where: short stacking energy: -562.927 Base-Backbone interact. energy: -0.286 local terms energy: -663.961292 where: bonds (distance) C4'-P energy: -143.848 bonds (distance) P-C4' energy: -125.982 flat angles C4'-P-C4' energy: -143.252 flat angles P-C4'-P energy: -96.382 tors. eta vs tors. theta energy: -154.497 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1942.430942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.430942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.575457 (E_RNA) where: Base-Base interactions energy: -1307.675 where: short stacking energy: -554.318 Base-Backbone interact. energy: -1.118 local terms energy: -636.782965 where: bonds (distance) C4'-P energy: -119.654 bonds (distance) P-C4' energy: -122.626 flat angles C4'-P-C4' energy: -136.223 flat angles P-C4'-P energy: -100.538 tors. eta vs tors. theta energy: -157.742 Dist. restrs. and SS energy: 3.145 (S_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: 30 Temperature: 1.100000 Total energy: -1869.377390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.377390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.030512 (E_RNA) where: Base-Base interactions energy: -1238.012 where: short stacking energy: -558.802 Base-Backbone interact. energy: -1.522 local terms energy: -641.496153 where: bonds (distance) C4'-P energy: -115.252 bonds (distance) P-C4' energy: -133.718 flat angles C4'-P-C4' energy: -151.752 flat angles P-C4'-P energy: -78.099 tors. eta vs tors. theta energy: -162.675 Dist. restrs. and SS energy: 11.653 (S_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: 30 Temperature: 1.150000 Total energy: -1640.861577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.861577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.302298 (E_RNA) where: Base-Base interactions energy: -1087.603 where: short stacking energy: -482.742 Base-Backbone interact. energy: -1.930 local terms energy: -564.768821 where: bonds (distance) C4'-P energy: -127.727 bonds (distance) P-C4' energy: -105.200 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -76.043 tors. eta vs tors. theta energy: -129.629 Dist. restrs. and SS energy: 13.441 (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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1453.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.740499 (E_RNA) where: Base-Base interactions energy: -959.894 where: short stacking energy: -419.732 Base-Backbone interact. energy: 0.330 local terms energy: -503.176332 where: bonds (distance) C4'-P energy: -101.638 bonds (distance) P-C4' energy: -110.954 flat angles C4'-P-C4' energy: -117.849 flat angles P-C4'-P energy: -84.442 tors. eta vs tors. theta energy: -88.292 Dist. restrs. and SS energy: 9.059 (S_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: 30 Temperature: 1.250000 Total energy: -1405.943557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.943557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.708072 (E_RNA) where: Base-Base interactions energy: -906.812 where: short stacking energy: -385.929 Base-Backbone interact. energy: -0.078 local terms energy: -512.818186 where: bonds (distance) C4'-P energy: -119.954 bonds (distance) P-C4' energy: -111.352 flat angles C4'-P-C4' energy: -117.128 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -99.069 Dist. restrs. and SS energy: 13.765 (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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1208.152938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.152938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.189589 (E_RNA) where: Base-Base interactions energy: -778.853 where: short stacking energy: -326.553 Base-Backbone interact. energy: 1.118 local terms energy: -438.454845 where: bonds (distance) C4'-P energy: -117.202 bonds (distance) P-C4' energy: -97.815 flat angles C4'-P-C4' energy: -110.707 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -58.504 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1155.261535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.076159 (E_RNA) where: Base-Base interactions energy: -782.451 where: short stacking energy: -317.538 Base-Backbone interact. energy: 0.337 local terms energy: -389.962466 where: bonds (distance) C4'-P energy: -108.621 bonds (distance) P-C4' energy: -92.934 flat angles C4'-P-C4' energy: -89.562 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 16.815 (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: 31 Temperature: 0.900000 Total energy: -2175.870443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.870443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.593431 (E_RNA) where: Base-Base interactions energy: -1468.381 where: short stacking energy: -674.585 Base-Backbone interact. energy: -7.341 local terms energy: -716.872135 where: bonds (distance) C4'-P energy: -127.722 bonds (distance) P-C4' energy: -128.595 flat angles C4'-P-C4' energy: -157.600 flat angles P-C4'-P energy: -100.942 tors. eta vs tors. theta energy: -202.013 Dist. restrs. and SS energy: 16.723 (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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2084.506327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.506327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.883834 (E_RNA) where: Base-Base interactions energy: -1410.895 where: short stacking energy: -614.931 Base-Backbone interact. energy: -0.775 local terms energy: -683.214318 where: bonds (distance) C4'-P energy: -126.702 bonds (distance) P-C4' energy: -119.177 flat angles C4'-P-C4' energy: -148.410 flat angles P-C4'-P energy: -102.926 tors. eta vs tors. theta energy: -186.000 Dist. restrs. and SS energy: 10.378 (S_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: 31 Temperature: 1.000000 Total energy: -1933.095607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.095607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.348611 (E_RNA) where: Base-Base interactions energy: -1275.823 where: short stacking energy: -542.583 Base-Backbone interact. energy: -3.086 local terms energy: -663.439285 where: bonds (distance) C4'-P energy: -132.286 bonds (distance) P-C4' energy: -147.472 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -94.257 tors. eta vs tors. theta energy: -145.863 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1930.416428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.416428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.378498 (E_RNA) where: Base-Base interactions energy: -1271.804 where: short stacking energy: -561.991 Base-Backbone interact. energy: -2.609 local terms energy: -657.965457 where: bonds (distance) C4'-P energy: -140.108 bonds (distance) P-C4' energy: -138.974 flat angles C4'-P-C4' energy: -144.188 flat angles P-C4'-P energy: -75.855 tors. eta vs tors. theta energy: -158.840 Dist. restrs. and SS energy: 1.962 (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: 31 Temperature: 1.100000 Total energy: -1855.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.973919 (E_RNA) where: Base-Base interactions energy: -1233.200 where: short stacking energy: -521.210 Base-Backbone interact. energy: -3.261 local terms energy: -630.512984 where: bonds (distance) C4'-P energy: -115.877 bonds (distance) P-C4' energy: -135.193 flat angles C4'-P-C4' energy: -146.037 flat angles P-C4'-P energy: -87.589 tors. eta vs tors. theta energy: -145.816 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1644.619800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.619800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.848763 (E_RNA) where: Base-Base interactions energy: -1086.945 where: short stacking energy: -503.111 Base-Backbone interact. energy: -1.760 local terms energy: -574.143924 where: bonds (distance) C4'-P energy: -122.307 bonds (distance) P-C4' energy: -135.618 flat angles C4'-P-C4' energy: -122.326 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -129.770 Dist. restrs. and SS energy: 18.229 (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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1434.462572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.462572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.099332 (E_RNA) where: Base-Base interactions energy: -921.818 where: short stacking energy: -388.313 Base-Backbone interact. energy: 0.031 local terms energy: -522.311809 where: bonds (distance) C4'-P energy: -110.640 bonds (distance) P-C4' energy: -131.587 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -90.225 Dist. restrs. and SS energy: 9.637 (S_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: 31 Temperature: 1.250000 Total energy: -1349.535404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.535404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.594038 (E_RNA) where: Base-Base interactions energy: -859.633 where: short stacking energy: -358.815 Base-Backbone interact. energy: 0.024 local terms energy: -502.985304 where: bonds (distance) C4'-P energy: -125.275 bonds (distance) P-C4' energy: -126.346 flat angles C4'-P-C4' energy: -126.560 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 13.059 (S_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: 31 Temperature: 1.300000 Total energy: -1152.241212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.241212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.590099 (E_RNA) where: Base-Base interactions energy: -732.604 where: short stacking energy: -291.076 Base-Backbone interact. energy: 4.851 local terms energy: -444.837306 where: bonds (distance) C4'-P energy: -128.612 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -66.990 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 20.349 (S_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: 31 Temperature: 1.350000 Total energy: -1214.243877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.243877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.509408 (E_RNA) where: Base-Base interactions energy: -803.347 where: short stacking energy: -317.749 Base-Backbone interact. energy: 2.289 local terms energy: -428.451639 where: bonds (distance) C4'-P energy: -104.079 bonds (distance) P-C4' energy: -122.898 flat angles C4'-P-C4' energy: -100.898 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 15.266 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2193.709685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.709685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.290497 (E_RNA) where: Base-Base interactions energy: -1455.088 where: short stacking energy: -633.914 Base-Backbone interact. energy: -1.537 local terms energy: -751.665570 where: bonds (distance) C4'-P energy: -149.050 bonds (distance) P-C4' energy: -137.165 flat angles C4'-P-C4' energy: -154.876 flat angles P-C4'-P energy: -99.942 tors. eta vs tors. theta energy: -210.633 Dist. restrs. and SS energy: 14.581 (S_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: 32 Temperature: 0.950000 Total energy: -2103.218598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.218598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.254042 (E_RNA) where: Base-Base interactions energy: -1408.264 where: short stacking energy: -609.336 Base-Backbone interact. energy: -0.199 local terms energy: -707.790848 where: bonds (distance) C4'-P energy: -125.658 bonds (distance) P-C4' energy: -142.829 flat angles C4'-P-C4' energy: -147.610 flat angles P-C4'-P energy: -104.556 tors. eta vs tors. theta energy: -187.138 Dist. restrs. and SS energy: 13.035 (S_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: 32 Temperature: 1.000000 Total energy: -1983.932548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.932548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.739069 (E_RNA) where: Base-Base interactions energy: -1286.476 where: short stacking energy: -573.086 Base-Backbone interact. energy: -0.096 local terms energy: -699.166999 where: bonds (distance) C4'-P energy: -142.124 bonds (distance) P-C4' energy: -146.295 flat angles C4'-P-C4' energy: -145.358 flat angles P-C4'-P energy: -101.626 tors. eta vs tors. theta energy: -163.764 Dist. restrs. and SS energy: 1.807 (S_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: 32 Temperature: 1.050000 Total energy: -1871.990215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.990215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.840386 (E_RNA) where: Base-Base interactions energy: -1259.555 where: short stacking energy: -521.346 Base-Backbone interact. energy: 1.180 local terms energy: -626.465596 where: bonds (distance) C4'-P energy: -120.774 bonds (distance) P-C4' energy: -124.138 flat angles C4'-P-C4' energy: -140.250 flat angles P-C4'-P energy: -90.453 tors. eta vs tors. theta energy: -150.850 Dist. restrs. and SS energy: 12.850 (S_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: 32 Temperature: 1.100000 Total energy: -1825.320766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.320766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.270489 (E_RNA) where: Base-Base interactions energy: -1192.774 where: short stacking energy: -525.604 Base-Backbone interact. energy: -0.604 local terms energy: -645.892120 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -141.867 flat angles C4'-P-C4' energy: -144.151 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -158.400 Dist. restrs. and SS energy: 13.950 (S_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: 32 Temperature: 1.150000 Total energy: -1743.841833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.841833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.715365 (E_RNA) where: Base-Base interactions energy: -1143.210 where: short stacking energy: -476.210 Base-Backbone interact. energy: -3.160 local terms energy: -612.345497 where: bonds (distance) C4'-P energy: -111.234 bonds (distance) P-C4' energy: -135.133 flat angles C4'-P-C4' energy: -133.135 flat angles P-C4'-P energy: -89.266 tors. eta vs tors. theta energy: -143.578 Dist. restrs. and SS energy: 14.874 (S_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: -1565.001253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.863528 (E_RNA) where: Base-Base interactions energy: -994.635 where: short stacking energy: -457.765 Base-Backbone interact. energy: -3.434 local terms energy: -569.794501 where: bonds (distance) C4'-P energy: -119.103 bonds (distance) P-C4' energy: -133.597 flat angles C4'-P-C4' energy: -114.628 flat angles P-C4'-P energy: -82.095 tors. eta vs tors. theta energy: -120.371 Dist. restrs. and SS energy: 2.862 (S_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: 32 Temperature: 1.250000 Total energy: -1381.379271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.379271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.306992 (E_RNA) where: Base-Base interactions energy: -890.925 where: short stacking energy: -406.693 Base-Backbone interact. energy: -1.263 local terms energy: -500.119396 where: bonds (distance) C4'-P energy: -113.368 bonds (distance) P-C4' energy: -97.981 flat angles C4'-P-C4' energy: -134.684 flat angles P-C4'-P energy: -76.780 tors. eta vs tors. theta energy: -77.306 Dist. restrs. and SS energy: 10.928 (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: 32 Temperature: 1.300000 Total energy: -1201.644216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.644216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.538895 (E_RNA) where: Base-Base interactions energy: -762.787 where: short stacking energy: -338.061 Base-Backbone interact. energy: -3.707 local terms energy: -452.045423 where: bonds (distance) C4'-P energy: -112.955 bonds (distance) P-C4' energy: -122.882 flat angles C4'-P-C4' energy: -90.745 flat angles P-C4'-P energy: -65.022 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 16.895 (S_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: 32 Temperature: 1.350000 Total energy: -1192.402987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.402987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.797067 (E_RNA) where: Base-Base interactions energy: -790.806 where: short stacking energy: -329.454 Base-Backbone interact. energy: -3.645 local terms energy: -427.346683 where: bonds (distance) C4'-P energy: -101.605 bonds (distance) P-C4' energy: -111.750 flat angles C4'-P-C4' energy: -100.091 flat angles P-C4'-P energy: -57.711 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 29.394 (S_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: -2201.083377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.083377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.926537 (E_RNA) where: Base-Base interactions energy: -1478.065 where: short stacking energy: -667.545 Base-Backbone interact. energy: 0.406 local terms energy: -732.266935 where: bonds (distance) C4'-P energy: -131.506 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -155.251 flat angles P-C4'-P energy: -103.856 tors. eta vs tors. theta energy: -206.756 Dist. restrs. and SS energy: 8.843 (S_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: 33 Temperature: 0.950000 Total energy: -2120.734272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.734272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.901274 (E_RNA) where: Base-Base interactions energy: -1415.335 where: short stacking energy: -603.586 Base-Backbone interact. energy: 1.329 local terms energy: -718.895585 where: bonds (distance) C4'-P energy: -137.590 bonds (distance) P-C4' energy: -142.480 flat angles C4'-P-C4' energy: -157.682 flat angles P-C4'-P energy: -94.257 tors. eta vs tors. theta energy: -186.887 Dist. restrs. and SS energy: 12.167 (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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2010.022310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.022310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.049699 (E_RNA) where: Base-Base interactions energy: -1317.418 where: short stacking energy: -588.190 Base-Backbone interact. energy: -2.440 local terms energy: -691.191303 where: bonds (distance) C4'-P energy: -130.612 bonds (distance) P-C4' energy: -136.329 flat angles C4'-P-C4' energy: -156.017 flat angles P-C4'-P energy: -96.180 tors. eta vs tors. theta energy: -172.053 Dist. restrs. and SS energy: 1.027 (S_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: 33 Temperature: 1.050000 Total energy: -1876.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.681841 (E_RNA) where: Base-Base interactions energy: -1220.091 where: short stacking energy: -533.532 Base-Backbone interact. energy: -1.992 local terms energy: -666.598812 where: bonds (distance) C4'-P energy: -110.803 bonds (distance) P-C4' energy: -147.544 flat angles C4'-P-C4' energy: -154.558 flat angles P-C4'-P energy: -103.183 tors. eta vs tors. theta energy: -150.510 Dist. restrs. and SS energy: 11.831 (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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1838.368971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.368971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.216560 (E_RNA) where: Base-Base interactions energy: -1214.217 where: short stacking energy: -542.636 Base-Backbone interact. energy: -0.687 local terms energy: -635.312704 where: bonds (distance) C4'-P energy: -113.496 bonds (distance) P-C4' energy: -126.580 flat angles C4'-P-C4' energy: -138.341 flat angles P-C4'-P energy: -91.015 tors. eta vs tors. theta energy: -165.880 Dist. restrs. and SS energy: 11.848 (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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1646.068000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.068000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.031543 (E_RNA) where: Base-Base interactions energy: -1072.189 where: short stacking energy: -451.359 Base-Backbone interact. energy: 1.735 local terms energy: -577.577537 where: bonds (distance) C4'-P energy: -118.268 bonds (distance) P-C4' energy: -125.017 flat angles C4'-P-C4' energy: -146.578 flat angles P-C4'-P energy: -74.719 tors. eta vs tors. theta energy: -112.995 Dist. restrs. and SS energy: 1.964 (S_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: 33 Temperature: 1.200000 Total energy: -1729.075251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.075251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.860526 (E_RNA) where: Base-Base interactions energy: -1175.687 where: short stacking energy: -487.533 Base-Backbone interact. energy: 0.221 local terms energy: -573.394502 where: bonds (distance) C4'-P energy: -107.300 bonds (distance) P-C4' energy: -113.821 flat angles C4'-P-C4' energy: -130.544 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -147.397 Dist. restrs. and SS energy: 19.785 (S_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: 33 Temperature: 1.250000 Total energy: -1418.311533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.311533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.570267 (E_RNA) where: Base-Base interactions energy: -923.486 where: short stacking energy: -386.307 Base-Backbone interact. energy: -0.708 local terms energy: -514.376584 where: bonds (distance) C4'-P energy: -108.675 bonds (distance) P-C4' energy: -106.830 flat angles C4'-P-C4' energy: -126.035 flat angles P-C4'-P energy: -75.603 tors. eta vs tors. theta energy: -97.234 Dist. restrs. and SS energy: 20.259 (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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1243.710916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.710916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.518725 (E_RNA) where: Base-Base interactions energy: -813.380 where: short stacking energy: -353.642 Base-Backbone interact. energy: -3.886 local terms energy: -432.252853 where: bonds (distance) C4'-P energy: -98.249 bonds (distance) P-C4' energy: -105.758 flat angles C4'-P-C4' energy: -105.888 flat angles P-C4'-P energy: -68.185 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 5.808 (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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1177.651374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.651374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.353524 (E_RNA) where: Base-Base interactions energy: -773.055 where: short stacking energy: -313.301 Base-Backbone interact. energy: -2.131 local terms energy: -420.167640 where: bonds (distance) C4'-P energy: -112.569 bonds (distance) P-C4' energy: -109.136 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 17.702 (S_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: -2218.818457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.818457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.025893 (E_RNA) where: Base-Base interactions energy: -1492.571 where: short stacking energy: -677.133 Base-Backbone interact. energy: -4.292 local terms energy: -733.162030 where: bonds (distance) C4'-P energy: -126.740 bonds (distance) P-C4' energy: -139.389 flat angles C4'-P-C4' energy: -159.296 flat angles P-C4'-P energy: -100.954 tors. eta vs tors. theta energy: -206.783 Dist. restrs. and SS energy: 11.207 (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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2115.176911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.176911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.364851 (E_RNA) where: Base-Base interactions energy: -1436.140 where: short stacking energy: -601.010 Base-Backbone interact. energy: 5.998 local terms energy: -696.223270 where: bonds (distance) C4'-P energy: -132.577 bonds (distance) P-C4' energy: -144.423 flat angles C4'-P-C4' energy: -142.668 flat angles P-C4'-P energy: -92.708 tors. eta vs tors. theta energy: -183.847 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1992.470567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.470567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.201078 (E_RNA) where: Base-Base interactions energy: -1305.078 where: short stacking energy: -596.651 Base-Backbone interact. energy: -4.443 local terms energy: -684.680025 where: bonds (distance) C4'-P energy: -140.849 bonds (distance) P-C4' energy: -127.377 flat angles C4'-P-C4' energy: -144.800 flat angles P-C4'-P energy: -109.214 tors. eta vs tors. theta energy: -162.440 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1851.034804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.034804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.019720 (E_RNA) where: Base-Base interactions energy: -1208.157 where: short stacking energy: -529.447 Base-Backbone interact. energy: -1.425 local terms energy: -652.438336 where: bonds (distance) C4'-P energy: -124.201 bonds (distance) P-C4' energy: -116.838 flat angles C4'-P-C4' energy: -157.254 flat angles P-C4'-P energy: -101.883 tors. eta vs tors. theta energy: -152.262 Dist. restrs. and SS energy: 10.985 (S_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: 34 Temperature: 1.100000 Total energy: -1856.336693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.336693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.373043 (E_RNA) where: Base-Base interactions energy: -1236.931 where: short stacking energy: -534.244 Base-Backbone interact. energy: -2.251 local terms energy: -628.190165 where: bonds (distance) C4'-P energy: -127.398 bonds (distance) P-C4' energy: -135.241 flat angles C4'-P-C4' energy: -130.389 flat angles P-C4'-P energy: -94.828 tors. eta vs tors. theta energy: -140.334 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1659.929738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.929738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.085860 (E_RNA) where: Base-Base interactions energy: -1062.743 where: short stacking energy: -470.564 Base-Backbone interact. energy: -2.115 local terms energy: -597.227105 where: bonds (distance) C4'-P energy: -124.580 bonds (distance) P-C4' energy: -130.504 flat angles C4'-P-C4' energy: -129.810 flat angles P-C4'-P energy: -85.793 tors. eta vs tors. theta energy: -126.540 Dist. restrs. and SS energy: 2.156 (S_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: 34 Temperature: 1.200000 Total energy: -1661.054096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.054096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.740066 (E_RNA) where: Base-Base interactions energy: -1097.247 where: short stacking energy: -475.078 Base-Backbone interact. energy: -2.827 local terms energy: -580.665487 where: bonds (distance) C4'-P energy: -119.609 bonds (distance) P-C4' energy: -110.579 flat angles C4'-P-C4' energy: -133.151 flat angles P-C4'-P energy: -84.729 tors. eta vs tors. theta energy: -132.598 Dist. restrs. and SS energy: 19.686 (S_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: 34 Temperature: 1.250000 Total energy: -1357.704054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.704054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.724058 (E_RNA) where: Base-Base interactions energy: -887.211 where: short stacking energy: -374.879 Base-Backbone interact. energy: 0.602 local terms energy: -493.115176 where: bonds (distance) C4'-P energy: -113.457 bonds (distance) P-C4' energy: -108.066 flat angles C4'-P-C4' energy: -122.257 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -91.897 Dist. restrs. and SS energy: 22.020 (S_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: 34 Temperature: 1.300000 Total energy: -1229.989097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.989097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.388546 (E_RNA) where: Base-Base interactions energy: -755.467 where: short stacking energy: -331.307 Base-Backbone interact. energy: 7.924 local terms energy: -493.844993 where: bonds (distance) C4'-P energy: -110.787 bonds (distance) P-C4' energy: -108.827 flat angles C4'-P-C4' energy: -107.986 flat angles P-C4'-P energy: -91.843 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 11.399 (S_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: 34 Temperature: 1.350000 Total energy: -1133.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.792157 (E_RNA) where: Base-Base interactions energy: -746.708 where: short stacking energy: -286.736 Base-Backbone interact. energy: -0.150 local terms energy: -401.934205 where: bonds (distance) C4'-P energy: -79.480 bonds (distance) P-C4' energy: -108.604 flat angles C4'-P-C4' energy: -98.022 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 14.895 (S_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: -2223.524511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.524511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.488105 (E_RNA) where: Base-Base interactions energy: -1481.519 where: short stacking energy: -689.216 Base-Backbone interact. energy: -2.274 local terms energy: -751.695551 where: bonds (distance) C4'-P energy: -140.188 bonds (distance) P-C4' energy: -150.371 flat angles C4'-P-C4' energy: -151.273 flat angles P-C4'-P energy: -103.059 tors. eta vs tors. theta energy: -206.804 Dist. restrs. and SS energy: 11.964 (S_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: 35 Temperature: 0.950000 Total energy: -2106.334421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.334421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.508471 (E_RNA) where: Base-Base interactions energy: -1404.273 where: short stacking energy: -619.121 Base-Backbone interact. energy: -1.649 local terms energy: -713.586623 where: bonds (distance) C4'-P energy: -141.619 bonds (distance) P-C4' energy: -139.798 flat angles C4'-P-C4' energy: -157.765 flat angles P-C4'-P energy: -99.534 tors. eta vs tors. theta energy: -174.870 Dist. restrs. and SS energy: 13.174 (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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2004.725564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.725564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.769859 (E_RNA) where: Base-Base interactions energy: -1315.400 where: short stacking energy: -609.611 Base-Backbone interact. energy: -2.517 local terms energy: -688.853179 where: bonds (distance) C4'-P energy: -138.258 bonds (distance) P-C4' energy: -138.765 flat angles C4'-P-C4' energy: -148.721 flat angles P-C4'-P energy: -96.896 tors. eta vs tors. theta energy: -166.214 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1851.964920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.964920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.036382 (E_RNA) where: Base-Base interactions energy: -1221.580 where: short stacking energy: -541.481 Base-Backbone interact. energy: -3.908 local terms energy: -636.549022 where: bonds (distance) C4'-P energy: -124.478 bonds (distance) P-C4' energy: -142.373 flat angles C4'-P-C4' energy: -128.949 flat angles P-C4'-P energy: -85.267 tors. eta vs tors. theta energy: -155.482 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1834.457486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.457486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.003544 (E_RNA) where: Base-Base interactions energy: -1231.769 where: short stacking energy: -533.670 Base-Backbone interact. energy: -1.994 local terms energy: -613.240291 where: bonds (distance) C4'-P energy: -111.451 bonds (distance) P-C4' energy: -108.446 flat angles C4'-P-C4' energy: -144.866 flat angles P-C4'-P energy: -89.641 tors. eta vs tors. theta energy: -158.836 Dist. restrs. and SS energy: 12.546 (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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1777.502716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.502716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.647151 (E_RNA) where: Base-Base interactions energy: -1198.833 where: short stacking energy: -546.661 Base-Backbone interact. energy: -1.723 local terms energy: -590.091079 where: bonds (distance) C4'-P energy: -101.628 bonds (distance) P-C4' energy: -109.736 flat angles C4'-P-C4' energy: -145.467 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -147.145 Dist. restrs. and SS energy: 13.144 (S_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: 35 Temperature: 1.200000 Total energy: -1560.668352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.668352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.499235 (E_RNA) where: Base-Base interactions energy: -1002.908 where: short stacking energy: -439.497 Base-Backbone interact. energy: 8.057 local terms energy: -567.647861 where: bonds (distance) C4'-P energy: -122.466 bonds (distance) P-C4' energy: -137.553 flat angles C4'-P-C4' energy: -114.554 flat angles P-C4'-P energy: -84.876 tors. eta vs tors. theta energy: -108.198 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: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1363.062030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.062030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.589915 (E_RNA) where: Base-Base interactions energy: -863.214 where: short stacking energy: -393.136 Base-Backbone interact. energy: 1.969 local terms energy: -518.344891 where: bonds (distance) C4'-P energy: -113.250 bonds (distance) P-C4' energy: -112.101 flat angles C4'-P-C4' energy: -127.774 flat angles P-C4'-P energy: -74.543 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 16.528 (S_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: 35 Temperature: 1.300000 Total energy: -1245.492352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.492352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.228967 (E_RNA) where: Base-Base interactions energy: -811.151 where: short stacking energy: -316.720 Base-Backbone interact. energy: -0.410 local terms energy: -439.667717 where: bonds (distance) C4'-P energy: -120.981 bonds (distance) P-C4' energy: -104.034 flat angles C4'-P-C4' energy: -97.204 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: 5.737 (S_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: 35 Temperature: 1.350000 Total energy: -1163.707156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.707156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.230655 (E_RNA) where: Base-Base interactions energy: -758.736 where: short stacking energy: -298.986 Base-Backbone interact. energy: 6.878 local terms energy: -421.372912 where: bonds (distance) C4'-P energy: -124.916 bonds (distance) P-C4' energy: -103.390 flat angles C4'-P-C4' energy: -94.248 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 9.523 (S_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: -2189.290257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.290257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.007466 (E_RNA) where: Base-Base interactions energy: -1461.435 where: short stacking energy: -665.247 Base-Backbone interact. energy: -5.329 local terms energy: -736.243897 where: bonds (distance) C4'-P energy: -135.380 bonds (distance) P-C4' energy: -141.877 flat angles C4'-P-C4' energy: -159.793 flat angles P-C4'-P energy: -106.828 tors. eta vs tors. theta energy: -192.367 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2117.497340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.497340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.479688 (E_RNA) where: Base-Base interactions energy: -1433.553 where: short stacking energy: -597.049 Base-Backbone interact. energy: -1.795 local terms energy: -694.132206 where: bonds (distance) C4'-P energy: -129.935 bonds (distance) P-C4' energy: -141.892 flat angles C4'-P-C4' energy: -153.648 flat angles P-C4'-P energy: -93.029 tors. eta vs tors. theta energy: -175.627 Dist. restrs. and SS energy: 11.982 (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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2023.720351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.720351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.196544 (E_RNA) where: Base-Base interactions energy: -1357.547 where: short stacking energy: -632.598 Base-Backbone interact. energy: 3.389 local terms energy: -671.038740 where: bonds (distance) C4'-P energy: -122.342 bonds (distance) P-C4' energy: -129.113 flat angles C4'-P-C4' energy: -140.053 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -190.625 Dist. restrs. and SS energy: 1.476 (S_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: 36 Temperature: 1.050000 Total energy: -1886.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.229435 (E_RNA) where: Base-Base interactions energy: -1241.769 where: short stacking energy: -550.334 Base-Backbone interact. energy: 1.015 local terms energy: -654.475485 where: bonds (distance) C4'-P energy: -125.254 bonds (distance) P-C4' energy: -120.183 flat angles C4'-P-C4' energy: -147.404 flat angles P-C4'-P energy: -104.707 tors. eta vs tors. theta energy: -156.928 Dist. restrs. and SS energy: 8.360 (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: 36 Temperature: 1.100000 Total energy: -1803.955940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.955940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.110568 (E_RNA) where: Base-Base interactions energy: -1227.776 where: short stacking energy: -547.864 Base-Backbone interact. energy: -2.252 local terms energy: -598.083206 where: bonds (distance) C4'-P energy: -118.661 bonds (distance) P-C4' energy: -118.403 flat angles C4'-P-C4' energy: -129.358 flat angles P-C4'-P energy: -80.939 tors. eta vs tors. theta energy: -150.721 Dist. restrs. and SS energy: 24.155 (S_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: 36 Temperature: 1.150000 Total energy: -1793.145219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.145219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.250914 (E_RNA) where: Base-Base interactions energy: -1211.871 where: short stacking energy: -557.762 Base-Backbone interact. energy: 1.420 local terms energy: -594.800237 where: bonds (distance) C4'-P energy: -93.203 bonds (distance) P-C4' energy: -122.654 flat angles C4'-P-C4' energy: -138.140 flat angles P-C4'-P energy: -84.453 tors. eta vs tors. theta energy: -156.351 Dist. restrs. and SS energy: 12.106 (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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1476.523285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.523285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.757867 (E_RNA) where: Base-Base interactions energy: -922.388 where: short stacking energy: -417.069 Base-Backbone interact. energy: -0.002 local terms energy: -556.367718 where: bonds (distance) C4'-P energy: -132.413 bonds (distance) P-C4' energy: -114.085 flat angles C4'-P-C4' energy: -125.325 flat angles P-C4'-P energy: -71.238 tors. eta vs tors. theta energy: -113.307 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: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1312.426388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.426388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.439938 (E_RNA) where: Base-Base interactions energy: -839.123 where: short stacking energy: -345.127 Base-Backbone interact. energy: 0.433 local terms energy: -488.750113 where: bonds (distance) C4'-P energy: -101.426 bonds (distance) P-C4' energy: -113.240 flat angles C4'-P-C4' energy: -124.253 flat angles P-C4'-P energy: -86.110 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 15.014 (S_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: 36 Temperature: 1.300000 Total energy: -1229.040431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.040431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.321788 (E_RNA) where: Base-Base interactions energy: -803.923 where: short stacking energy: -338.627 Base-Backbone interact. energy: -1.871 local terms energy: -446.527969 where: bonds (distance) C4'-P energy: -88.218 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -99.583 flat angles P-C4'-P energy: -61.953 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 23.281 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1184.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.506150 (E_RNA) where: Base-Base interactions energy: -780.334 where: short stacking energy: -334.832 Base-Backbone interact. energy: 0.626 local terms energy: -420.798465 where: bonds (distance) C4'-P energy: -95.793 bonds (distance) P-C4' energy: -116.153 flat angles C4'-P-C4' energy: -102.673 flat angles P-C4'-P energy: -61.068 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 15.580 (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: 37 Temperature: 0.900000 Total energy: -2213.566224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.566224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.448112 (E_RNA) where: Base-Base interactions energy: -1468.666 where: short stacking energy: -644.040 Base-Backbone interact. energy: -3.751 local terms energy: -753.031185 where: bonds (distance) C4'-P energy: -138.478 bonds (distance) P-C4' energy: -143.857 flat angles C4'-P-C4' energy: -150.417 flat angles P-C4'-P energy: -112.700 tors. eta vs tors. theta energy: -207.578 Dist. restrs. and SS energy: 11.882 (S_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: 37 Temperature: 0.950000 Total energy: -2084.290614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.290614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.197549 (E_RNA) where: Base-Base interactions energy: -1407.525 where: short stacking energy: -600.885 Base-Backbone interact. energy: -4.276 local terms energy: -689.395757 where: bonds (distance) C4'-P energy: -146.060 bonds (distance) P-C4' energy: -120.688 flat angles C4'-P-C4' energy: -145.938 flat angles P-C4'-P energy: -95.111 tors. eta vs tors. theta energy: -181.598 Dist. restrs. and SS energy: 16.907 (S_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: 37 Temperature: 1.000000 Total energy: -2053.986192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.986192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.016321 (E_RNA) where: Base-Base interactions energy: -1354.797 where: short stacking energy: -592.036 Base-Backbone interact. energy: 2.006 local terms energy: -702.225876 where: bonds (distance) C4'-P energy: -134.735 bonds (distance) P-C4' energy: -125.336 flat angles C4'-P-C4' energy: -158.661 flat angles P-C4'-P energy: -108.520 tors. eta vs tors. theta energy: -174.974 Dist. restrs. and SS energy: 1.030 (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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1917.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.593858 (E_RNA) where: Base-Base interactions energy: -1257.248 where: short stacking energy: -564.804 Base-Backbone interact. energy: -2.601 local terms energy: -666.744417 where: bonds (distance) C4'-P energy: -130.114 bonds (distance) P-C4' energy: -118.940 flat angles C4'-P-C4' energy: -148.779 flat angles P-C4'-P energy: -105.520 tors. eta vs tors. theta energy: -163.391 Dist. restrs. and SS energy: 9.506 (S_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: 37 Temperature: 1.100000 Total energy: -1805.404896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.404896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.619943 (E_RNA) where: Base-Base interactions energy: -1202.803 where: short stacking energy: -519.821 Base-Backbone interact. energy: -2.698 local terms energy: -616.118631 where: bonds (distance) C4'-P energy: -114.296 bonds (distance) P-C4' energy: -133.965 flat angles C4'-P-C4' energy: -135.354 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -135.997 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1704.090397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.090397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.814998 (E_RNA) where: Base-Base interactions energy: -1127.913 where: short stacking energy: -479.087 Base-Backbone interact. energy: -1.983 local terms energy: -585.918887 where: bonds (distance) C4'-P energy: -119.717 bonds (distance) P-C4' energy: -109.124 flat angles C4'-P-C4' energy: -137.395 flat angles P-C4'-P energy: -80.138 tors. eta vs tors. theta energy: -139.544 Dist. restrs. and SS energy: 11.725 (S_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: 37 Temperature: 1.200000 Total energy: -1540.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.104091 (E_RNA) where: Base-Base interactions energy: -975.795 where: short stacking energy: -417.565 Base-Backbone interact. energy: -2.959 local terms energy: -568.350011 where: bonds (distance) C4'-P energy: -118.137 bonds (distance) P-C4' energy: -132.838 flat angles C4'-P-C4' energy: -132.845 flat angles P-C4'-P energy: -75.020 tors. eta vs tors. theta energy: -109.510 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1325.536081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.536081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.285321 (E_RNA) where: Base-Base interactions energy: -883.609 where: short stacking energy: -379.905 Base-Backbone interact. energy: -2.539 local terms energy: -447.138188 where: bonds (distance) C4'-P energy: -104.703 bonds (distance) P-C4' energy: -99.639 flat angles C4'-P-C4' energy: -107.489 flat angles P-C4'-P energy: -56.650 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: 7.749 (S_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: 37 Temperature: 1.300000 Total energy: -1234.826040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.826040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.453904 (E_RNA) where: Base-Base interactions energy: -761.040 where: short stacking energy: -322.017 Base-Backbone interact. energy: 0.126 local terms energy: -490.539967 where: bonds (distance) C4'-P energy: -124.114 bonds (distance) P-C4' energy: -122.908 flat angles C4'-P-C4' energy: -129.750 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 16.628 (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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1147.427546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.427546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.096085 (E_RNA) where: Base-Base interactions energy: -742.850 where: short stacking energy: -322.172 Base-Backbone interact. energy: -1.016 local terms energy: -417.229463 where: bonds (distance) C4'-P energy: -111.137 bonds (distance) P-C4' energy: -112.007 flat angles C4'-P-C4' energy: -89.699 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 13.669 (S_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: -2161.419997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.419997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.779164 (E_RNA) where: Base-Base interactions energy: -1452.723 where: short stacking energy: -636.863 Base-Backbone interact. energy: -2.486 local terms energy: -716.569220 where: bonds (distance) C4'-P energy: -130.805 bonds (distance) P-C4' energy: -131.392 flat angles C4'-P-C4' energy: -160.314 flat angles P-C4'-P energy: -99.520 tors. eta vs tors. theta energy: -194.538 Dist. restrs. and SS energy: 10.359 (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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2110.572260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.572260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.003638 (E_RNA) where: Base-Base interactions energy: -1422.880 where: short stacking energy: -586.367 Base-Backbone interact. energy: -4.240 local terms energy: -692.884434 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -150.229 flat angles P-C4'-P energy: -91.318 tors. eta vs tors. theta energy: -186.351 Dist. restrs. and SS energy: 9.431 (S_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: 38 Temperature: 1.000000 Total energy: -2008.397867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.397867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.121769 (E_RNA) where: Base-Base interactions energy: -1325.430 where: short stacking energy: -587.354 Base-Backbone interact. energy: -2.915 local terms energy: -681.776777 where: bonds (distance) C4'-P energy: -132.118 bonds (distance) P-C4' energy: -133.750 flat angles C4'-P-C4' energy: -149.844 flat angles P-C4'-P energy: -95.666 tors. eta vs tors. theta energy: -170.399 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1905.644867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.644867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.468281 (E_RNA) where: Base-Base interactions energy: -1226.260 where: short stacking energy: -568.413 Base-Backbone interact. energy: -0.643 local terms energy: -687.565801 where: bonds (distance) C4'-P energy: -130.882 bonds (distance) P-C4' energy: -146.977 flat angles C4'-P-C4' energy: -146.755 flat angles P-C4'-P energy: -97.972 tors. eta vs tors. theta energy: -164.980 Dist. restrs. and SS energy: 8.823 (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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1839.827201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.105063 (E_RNA) where: Base-Base interactions energy: -1217.419 where: short stacking energy: -532.985 Base-Backbone interact. energy: 1.372 local terms energy: -642.058037 where: bonds (distance) C4'-P energy: -130.381 bonds (distance) P-C4' energy: -147.317 flat angles C4'-P-C4' energy: -135.268 flat angles P-C4'-P energy: -72.089 tors. eta vs tors. theta energy: -157.002 Dist. restrs. and SS energy: 18.278 (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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1691.210689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.210689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.566876 (E_RNA) where: Base-Base interactions energy: -1099.167 where: short stacking energy: -483.723 Base-Backbone interact. energy: 1.549 local terms energy: -602.949422 where: bonds (distance) C4'-P energy: -134.509 bonds (distance) P-C4' energy: -117.564 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -80.165 tors. eta vs tors. theta energy: -145.782 Dist. restrs. and SS energy: 9.356 (S_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: 38 Temperature: 1.200000 Total energy: -1559.800487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.800487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.992266 (E_RNA) where: Base-Base interactions energy: -994.977 where: short stacking energy: -448.814 Base-Backbone interact. energy: -0.291 local terms energy: -574.724804 where: bonds (distance) C4'-P energy: -118.251 bonds (distance) P-C4' energy: -131.686 flat angles C4'-P-C4' energy: -127.776 flat angles P-C4'-P energy: -79.761 tors. eta vs tors. theta energy: -117.251 Dist. restrs. and SS energy: 10.192 (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: 38 Temperature: 1.250000 Total energy: -1374.625299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.625299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.617817 (E_RNA) where: Base-Base interactions energy: -871.123 where: short stacking energy: -378.043 Base-Backbone interact. energy: 0.502 local terms energy: -513.996888 where: bonds (distance) C4'-P energy: -110.307 bonds (distance) P-C4' energy: -133.119 flat angles C4'-P-C4' energy: -114.611 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -86.977 Dist. restrs. and SS energy: 9.993 (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: 38 Temperature: 1.300000 Total energy: -1260.266367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.266367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.753526 (E_RNA) where: Base-Base interactions energy: -799.584 where: short stacking energy: -353.539 Base-Backbone interact. energy: -2.120 local terms energy: -470.049797 where: bonds (distance) C4'-P energy: -101.563 bonds (distance) P-C4' energy: -108.547 flat angles C4'-P-C4' energy: -115.069 flat angles P-C4'-P energy: -75.003 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 11.487 (S_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: 38 Temperature: 1.350000 Total energy: -1193.574250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.574250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.473707 (E_RNA) where: Base-Base interactions energy: -772.251 where: short stacking energy: -327.813 Base-Backbone interact. energy: -0.448 local terms energy: -434.774275 where: bonds (distance) C4'-P energy: -99.051 bonds (distance) P-C4' energy: -110.638 flat angles C4'-P-C4' energy: -109.539 flat angles P-C4'-P energy: -65.733 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 13.899 (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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2199.393618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.393618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.090232 (E_RNA) where: Base-Base interactions energy: -1455.926 where: short stacking energy: -673.619 Base-Backbone interact. energy: -3.552 local terms energy: -748.612703 where: bonds (distance) C4'-P energy: -142.363 bonds (distance) P-C4' energy: -148.176 flat angles C4'-P-C4' energy: -145.843 flat angles P-C4'-P energy: -104.239 tors. eta vs tors. theta energy: -207.992 Dist. restrs. and SS energy: 8.697 (S_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: 39 Temperature: 0.950000 Total energy: -2129.121502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.121502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.350493 (E_RNA) where: Base-Base interactions energy: -1446.041 where: short stacking energy: -627.203 Base-Backbone interact. energy: 0.729 local terms energy: -697.038055 where: bonds (distance) C4'-P energy: -138.730 bonds (distance) P-C4' energy: -120.133 flat angles C4'-P-C4' energy: -143.275 flat angles P-C4'-P energy: -104.496 tors. eta vs tors. theta energy: -190.405 Dist. restrs. and SS energy: 13.229 (S_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: 39 Temperature: 1.000000 Total energy: -2002.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.453577 (E_RNA) where: Base-Base interactions energy: -1332.826 where: short stacking energy: -628.942 Base-Backbone interact. energy: -3.680 local terms energy: -672.947644 where: bonds (distance) C4'-P energy: -133.001 bonds (distance) P-C4' energy: -116.080 flat angles C4'-P-C4' energy: -142.934 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -184.289 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1883.226106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.226106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.522117 (E_RNA) where: Base-Base interactions energy: -1215.462 where: short stacking energy: -531.226 Base-Backbone interact. energy: -0.200 local terms energy: -673.859962 where: bonds (distance) C4'-P energy: -138.315 bonds (distance) P-C4' energy: -138.243 flat angles C4'-P-C4' energy: -132.448 flat angles P-C4'-P energy: -92.205 tors. eta vs tors. theta energy: -172.649 Dist. restrs. and SS energy: 6.296 (S_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: 39 Temperature: 1.100000 Total energy: -1819.272613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.272613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.805887 (E_RNA) where: Base-Base interactions energy: -1208.932 where: short stacking energy: -540.151 Base-Backbone interact. energy: -0.568 local terms energy: -629.305478 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -130.895 flat angles C4'-P-C4' energy: -127.479 flat angles P-C4'-P energy: -95.633 tors. eta vs tors. theta energy: -160.574 Dist. restrs. and SS energy: 19.533 (S_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: 39 Temperature: 1.150000 Total energy: -1713.192036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.192036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.873710 (E_RNA) where: Base-Base interactions energy: -1104.017 where: short stacking energy: -506.411 Base-Backbone interact. energy: -2.741 local terms energy: -618.114910 where: bonds (distance) C4'-P energy: -118.328 bonds (distance) P-C4' energy: -123.432 flat angles C4'-P-C4' energy: -138.904 flat angles P-C4'-P energy: -94.425 tors. eta vs tors. theta energy: -143.026 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1532.466919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.466919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.164933 (E_RNA) where: Base-Base interactions energy: -1022.555 where: short stacking energy: -443.420 Base-Backbone interact. energy: -2.374 local terms energy: -517.235523 where: bonds (distance) C4'-P energy: -110.325 bonds (distance) P-C4' energy: -109.416 flat angles C4'-P-C4' energy: -116.442 flat angles P-C4'-P energy: -83.200 tors. eta vs tors. theta energy: -97.853 Dist. restrs. and SS energy: 9.698 (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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1360.622536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.622536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.810200 (E_RNA) where: Base-Base interactions energy: -852.594 where: short stacking energy: -381.300 Base-Backbone interact. energy: 2.066 local terms energy: -514.281824 where: bonds (distance) C4'-P energy: -111.207 bonds (distance) P-C4' energy: -139.424 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -89.007 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1275.462904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.462904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.708311 (E_RNA) where: Base-Base interactions energy: -800.564 where: short stacking energy: -341.568 Base-Backbone interact. energy: -1.848 local terms energy: -488.295946 where: bonds (distance) C4'-P energy: -111.147 bonds (distance) P-C4' energy: -112.766 flat angles C4'-P-C4' energy: -115.377 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -87.471 Dist. restrs. and SS energy: 15.245 (S_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: 39 Temperature: 1.350000 Total energy: -1205.924774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.924774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.333823 (E_RNA) where: Base-Base interactions energy: -786.223 where: short stacking energy: -322.177 Base-Backbone interact. energy: 2.833 local terms energy: -436.943608 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -120.362 flat angles C4'-P-C4' energy: -98.372 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: 14.409 (S_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: -2213.478384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.478384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.246880 (E_RNA) where: Base-Base interactions energy: -1484.488 where: short stacking energy: -667.386 Base-Backbone interact. energy: -2.809 local terms energy: -733.949041 where: bonds (distance) C4'-P energy: -134.691 bonds (distance) P-C4' energy: -126.765 flat angles C4'-P-C4' energy: -158.405 flat angles P-C4'-P energy: -109.292 tors. eta vs tors. theta energy: -204.796 Dist. restrs. and SS energy: 7.768 (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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2099.657495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.657495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.792786 (E_RNA) where: Base-Base interactions energy: -1414.682 where: short stacking energy: -600.501 Base-Backbone interact. energy: -1.954 local terms energy: -695.157105 where: bonds (distance) C4'-P energy: -112.850 bonds (distance) P-C4' energy: -139.706 flat angles C4'-P-C4' energy: -153.670 flat angles P-C4'-P energy: -100.991 tors. eta vs tors. theta energy: -187.940 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2012.354045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.354045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.911537 (E_RNA) where: Base-Base interactions energy: -1349.156 where: short stacking energy: -633.914 Base-Backbone interact. energy: -5.346 local terms energy: -665.409978 where: bonds (distance) C4'-P energy: -125.873 bonds (distance) P-C4' energy: -136.985 flat angles C4'-P-C4' energy: -141.411 flat angles P-C4'-P energy: -80.698 tors. eta vs tors. theta energy: -180.444 Dist. restrs. and SS energy: 7.557 (S_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: 40 Temperature: 1.050000 Total energy: -1865.241524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.241524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.876221 (E_RNA) where: Base-Base interactions energy: -1251.221 where: short stacking energy: -545.784 Base-Backbone interact. energy: -3.011 local terms energy: -621.643595 where: bonds (distance) C4'-P energy: -131.697 bonds (distance) P-C4' energy: -119.223 flat angles C4'-P-C4' energy: -131.208 flat angles P-C4'-P energy: -89.868 tors. eta vs tors. theta energy: -149.647 Dist. restrs. and SS energy: 10.635 (S_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: 40 Temperature: 1.100000 Total energy: -1892.480096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.480096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.255365 (E_RNA) where: Base-Base interactions energy: -1253.034 where: short stacking energy: -553.848 Base-Backbone interact. energy: -1.232 local terms energy: -646.989293 where: bonds (distance) C4'-P energy: -132.994 bonds (distance) P-C4' energy: -134.502 flat angles C4'-P-C4' energy: -135.857 flat angles P-C4'-P energy: -82.467 tors. eta vs tors. theta energy: -161.170 Dist. restrs. and SS energy: 8.775 (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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1668.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.443853 (E_RNA) where: Base-Base interactions energy: -1082.786 where: short stacking energy: -498.037 Base-Backbone interact. energy: 0.429 local terms energy: -601.086961 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -135.351 flat angles C4'-P-C4' energy: -132.418 flat angles P-C4'-P energy: -79.981 tors. eta vs tors. theta energy: -131.129 Dist. restrs. and SS energy: 14.782 (S_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: 40 Temperature: 1.200000 Total energy: -1505.427709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.427709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.206960 (E_RNA) where: Base-Base interactions energy: -982.379 where: short stacking energy: -412.840 Base-Backbone interact. energy: -0.171 local terms energy: -533.656791 where: bonds (distance) C4'-P energy: -115.035 bonds (distance) P-C4' energy: -112.710 flat angles C4'-P-C4' energy: -133.610 flat angles P-C4'-P energy: -72.100 tors. eta vs tors. theta energy: -100.202 Dist. restrs. and SS energy: 10.779 (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: 40 Temperature: 1.250000 Total energy: -1399.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.263849 (E_RNA) where: Base-Base interactions energy: -881.745 where: short stacking energy: -375.125 Base-Backbone interact. energy: -0.155 local terms energy: -524.363378 where: bonds (distance) C4'-P energy: -107.100 bonds (distance) P-C4' energy: -132.383 flat angles C4'-P-C4' energy: -101.709 flat angles P-C4'-P energy: -89.510 tors. eta vs tors. theta energy: -93.660 Dist. restrs. and SS energy: 6.845 (S_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: 40 Temperature: 1.300000 Total energy: -1309.573158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.573158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.322871 (E_RNA) where: Base-Base interactions energy: -866.257 where: short stacking energy: -354.904 Base-Backbone interact. energy: -0.943 local terms energy: -456.123299 where: bonds (distance) C4'-P energy: -96.521 bonds (distance) P-C4' energy: -105.965 flat angles C4'-P-C4' energy: -93.229 flat angles P-C4'-P energy: -83.055 tors. eta vs tors. theta energy: -77.353 Dist. restrs. and SS energy: 13.750 (S_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: 40 Temperature: 1.350000 Total energy: -1181.054321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.054321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.751311 (E_RNA) where: Base-Base interactions energy: -767.561 where: short stacking energy: -298.342 Base-Backbone interact. energy: -2.012 local terms energy: -423.177602 where: bonds (distance) C4'-P energy: -100.323 bonds (distance) P-C4' energy: -120.373 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 11.697 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2243.609432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.609432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.989254 (E_RNA) where: Base-Base interactions energy: -1501.748 where: short stacking energy: -664.996 Base-Backbone interact. energy: -2.834 local terms energy: -744.406917 where: bonds (distance) C4'-P energy: -129.254 bonds (distance) P-C4' energy: -147.139 flat angles C4'-P-C4' energy: -165.344 flat angles P-C4'-P energy: -101.717 tors. eta vs tors. theta energy: -200.953 Dist. restrs. and SS energy: 5.380 (S_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: 41 Temperature: 0.950000 Total energy: -2110.288157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.288157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.840023 (E_RNA) where: Base-Base interactions energy: -1435.491 where: short stacking energy: -603.870 Base-Backbone interact. energy: -2.843 local terms energy: -684.505211 where: bonds (distance) C4'-P energy: -122.284 bonds (distance) P-C4' energy: -138.310 flat angles C4'-P-C4' energy: -155.082 flat angles P-C4'-P energy: -92.461 tors. eta vs tors. theta energy: -176.369 Dist. restrs. and SS energy: 12.552 (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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2053.276822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.276822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.097650 (E_RNA) where: Base-Base interactions energy: -1349.907 where: short stacking energy: -636.434 Base-Backbone interact. energy: -2.862 local terms energy: -709.329165 where: bonds (distance) C4'-P energy: -125.170 bonds (distance) P-C4' energy: -144.806 flat angles C4'-P-C4' energy: -151.794 flat angles P-C4'-P energy: -97.805 tors. eta vs tors. theta energy: -189.755 Dist. restrs. and SS energy: 8.821 (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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1987.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.891564 (E_RNA) where: Base-Base interactions energy: -1321.078 where: short stacking energy: -576.338 Base-Backbone interact. energy: 2.088 local terms energy: -676.901680 where: bonds (distance) C4'-P energy: -124.364 bonds (distance) P-C4' energy: -143.614 flat angles C4'-P-C4' energy: -134.138 flat angles P-C4'-P energy: -96.415 tors. eta vs tors. theta energy: -178.372 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1775.723505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.723505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.248669 (E_RNA) where: Base-Base interactions energy: -1188.039 where: short stacking energy: -549.057 Base-Backbone interact. energy: -2.111 local terms energy: -604.098041 where: bonds (distance) C4'-P energy: -111.318 bonds (distance) P-C4' energy: -116.430 flat angles C4'-P-C4' energy: -130.417 flat angles P-C4'-P energy: -90.797 tors. eta vs tors. theta energy: -155.136 Dist. restrs. and SS energy: 18.525 (S_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: 41 Temperature: 1.150000 Total energy: -1660.182110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.182110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.988075 (E_RNA) where: Base-Base interactions energy: -1097.889 where: short stacking energy: -482.783 Base-Backbone interact. energy: -1.014 local terms energy: -576.084914 where: bonds (distance) C4'-P energy: -123.322 bonds (distance) P-C4' energy: -126.689 flat angles C4'-P-C4' energy: -123.990 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -129.787 Dist. restrs. and SS energy: 14.806 (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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1455.961813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.961813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.778241 (E_RNA) where: Base-Base interactions energy: -964.395 where: short stacking energy: -396.455 Base-Backbone interact. energy: 1.533 local terms energy: -508.916182 where: bonds (distance) C4'-P energy: -120.408 bonds (distance) P-C4' energy: -103.658 flat angles C4'-P-C4' energy: -126.228 flat angles P-C4'-P energy: -66.565 tors. eta vs tors. theta energy: -92.056 Dist. restrs. and SS energy: 15.816 (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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1367.058302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.058302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.807640 (E_RNA) where: Base-Base interactions energy: -869.879 where: short stacking energy: -358.752 Base-Backbone interact. energy: 0.778 local terms energy: -501.706775 where: bonds (distance) C4'-P energy: -104.873 bonds (distance) P-C4' energy: -113.038 flat angles C4'-P-C4' energy: -128.222 flat angles P-C4'-P energy: -94.403 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 3.749 (S_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: 41 Temperature: 1.300000 Total energy: -1368.013439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.013439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.464394 (E_RNA) where: Base-Base interactions energy: -870.537 where: short stacking energy: -372.109 Base-Backbone interact. energy: -1.620 local terms energy: -502.307014 where: bonds (distance) C4'-P energy: -112.723 bonds (distance) P-C4' energy: -137.235 flat angles C4'-P-C4' energy: -111.249 flat angles P-C4'-P energy: -62.623 tors. eta vs tors. theta energy: -78.478 Dist. restrs. and SS energy: 6.451 (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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1169.189782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.189782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.183682 (E_RNA) where: Base-Base interactions energy: -725.582 where: short stacking energy: -328.726 Base-Backbone interact. energy: -2.140 local terms energy: -466.461334 where: bonds (distance) C4'-P energy: -118.699 bonds (distance) P-C4' energy: -119.189 flat angles C4'-P-C4' energy: -118.431 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 24.994 (S_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: -2225.338503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.338503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.736623 (E_RNA) where: Base-Base interactions energy: -1511.669 where: short stacking energy: -666.447 Base-Backbone interact. energy: -1.861 local terms energy: -719.206753 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -121.945 flat angles C4'-P-C4' energy: -151.350 flat angles P-C4'-P energy: -106.959 tors. eta vs tors. theta energy: -201.610 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2106.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.979217 (E_RNA) where: Base-Base interactions energy: -1417.057 where: short stacking energy: -610.834 Base-Backbone interact. energy: -2.756 local terms energy: -700.165633 where: bonds (distance) C4'-P energy: -149.351 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -152.149 flat angles P-C4'-P energy: -106.900 tors. eta vs tors. theta energy: -160.929 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2077.942802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.942802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.870484 (E_RNA) where: Base-Base interactions energy: -1363.191 where: short stacking energy: -604.897 Base-Backbone interact. energy: -1.464 local terms energy: -723.215499 where: bonds (distance) C4'-P energy: -145.267 bonds (distance) P-C4' energy: -138.653 flat angles C4'-P-C4' energy: -154.973 flat angles P-C4'-P energy: -102.903 tors. eta vs tors. theta energy: -181.419 Dist. restrs. and SS energy: 9.928 (S_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: 42 Temperature: 1.050000 Total energy: -1975.952619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.952619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.574193 (E_RNA) where: Base-Base interactions energy: -1312.017 where: short stacking energy: -577.894 Base-Backbone interact. energy: -1.909 local terms energy: -665.648285 where: bonds (distance) C4'-P energy: -128.067 bonds (distance) P-C4' energy: -124.100 flat angles C4'-P-C4' energy: -144.552 flat angles P-C4'-P energy: -86.574 tors. eta vs tors. theta energy: -182.354 Dist. restrs. and SS energy: 3.622 (S_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: 42 Temperature: 1.100000 Total energy: -1706.045862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.045862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.271478 (E_RNA) where: Base-Base interactions energy: -1148.573 where: short stacking energy: -496.989 Base-Backbone interact. energy: -2.101 local terms energy: -567.597004 where: bonds (distance) C4'-P energy: -123.783 bonds (distance) P-C4' energy: -111.790 flat angles C4'-P-C4' energy: -127.707 flat angles P-C4'-P energy: -76.313 tors. eta vs tors. theta energy: -128.004 Dist. restrs. and SS energy: 12.226 (S_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: 42 Temperature: 1.150000 Total energy: -1632.092816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.092816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.264752 (E_RNA) where: Base-Base interactions energy: -1058.699 where: short stacking energy: -472.636 Base-Backbone interact. energy: 1.257 local terms energy: -594.822513 where: bonds (distance) C4'-P energy: -123.493 bonds (distance) P-C4' energy: -119.858 flat angles C4'-P-C4' energy: -126.726 flat angles P-C4'-P energy: -102.675 tors. eta vs tors. theta energy: -122.071 Dist. restrs. and SS energy: 20.172 (S_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: 42 Temperature: 1.200000 Total energy: -1426.022646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.022646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.270989 (E_RNA) where: Base-Base interactions energy: -925.654 where: short stacking energy: -403.171 Base-Backbone interact. energy: -0.273 local terms energy: -516.343136 where: bonds (distance) C4'-P energy: -101.965 bonds (distance) P-C4' energy: -120.909 flat angles C4'-P-C4' energy: -124.805 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -95.845 Dist. restrs. and SS energy: 16.248 (S_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: 42 Temperature: 1.250000 Total energy: -1367.817846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.817846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.853952 (E_RNA) where: Base-Base interactions energy: -862.193 where: short stacking energy: -386.077 Base-Backbone interact. energy: 2.711 local terms energy: -515.372108 where: bonds (distance) C4'-P energy: -113.717 bonds (distance) P-C4' energy: -122.302 flat angles C4'-P-C4' energy: -113.305 flat angles P-C4'-P energy: -79.261 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: 7.036 (S_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: 42 Temperature: 1.300000 Total energy: -1319.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.968241 (E_RNA) where: Base-Base interactions energy: -858.443 where: short stacking energy: -351.191 Base-Backbone interact. energy: 1.344 local terms energy: -471.868810 where: bonds (distance) C4'-P energy: -82.072 bonds (distance) P-C4' energy: -127.673 flat angles C4'-P-C4' energy: -121.928 flat angles P-C4'-P energy: -71.668 tors. eta vs tors. theta energy: -68.527 Dist. restrs. and SS energy: 9.235 (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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1191.143135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.143135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.249236 (E_RNA) where: Base-Base interactions energy: -784.107 where: short stacking energy: -346.823 Base-Backbone interact. energy: -2.136 local terms energy: -427.007049 where: bonds (distance) C4'-P energy: -103.830 bonds (distance) P-C4' energy: -114.005 flat angles C4'-P-C4' energy: -93.920 flat angles P-C4'-P energy: -56.881 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 22.106 (S_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: -2240.060157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.060157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.565081 (E_RNA) where: Base-Base interactions energy: -1500.530 where: short stacking energy: -648.348 Base-Backbone interact. energy: -1.004 local terms energy: -749.030310 where: bonds (distance) C4'-P energy: -137.070 bonds (distance) P-C4' energy: -148.367 flat angles C4'-P-C4' energy: -164.636 flat angles P-C4'-P energy: -97.028 tors. eta vs tors. theta energy: -201.930 Dist. restrs. and SS energy: 10.505 (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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2104.689647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.689647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.542179 (E_RNA) where: Base-Base interactions energy: -1441.574 where: short stacking energy: -606.097 Base-Backbone interact. energy: 0.308 local terms energy: -681.275741 where: bonds (distance) C4'-P energy: -130.757 bonds (distance) P-C4' energy: -123.933 flat angles C4'-P-C4' energy: -147.863 flat angles P-C4'-P energy: -106.962 tors. eta vs tors. theta energy: -171.761 Dist. restrs. and SS energy: 17.853 (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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2060.588288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.588288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.397398 (E_RNA) where: Base-Base interactions energy: -1364.239 where: short stacking energy: -610.782 Base-Backbone interact. energy: -3.111 local terms energy: -703.046876 where: bonds (distance) C4'-P energy: -128.759 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -151.098 flat angles P-C4'-P energy: -95.611 tors. eta vs tors. theta energy: -186.644 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1951.648988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.648988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.835546 (E_RNA) where: Base-Base interactions energy: -1323.276 where: short stacking energy: -578.580 Base-Backbone interact. energy: 3.285 local terms energy: -638.844063 where: bonds (distance) C4'-P energy: -114.745 bonds (distance) P-C4' energy: -129.148 flat angles C4'-P-C4' energy: -139.959 flat angles P-C4'-P energy: -86.383 tors. eta vs tors. theta energy: -168.609 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1716.711536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.711536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.201464 (E_RNA) where: Base-Base interactions energy: -1112.187 where: short stacking energy: -479.992 Base-Backbone interact. energy: 2.415 local terms energy: -620.429343 where: bonds (distance) C4'-P energy: -130.968 bonds (distance) P-C4' energy: -127.173 flat angles C4'-P-C4' energy: -135.431 flat angles P-C4'-P energy: -84.240 tors. eta vs tors. theta energy: -142.617 Dist. restrs. and SS energy: 13.490 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1643.382254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.382254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.322039 (E_RNA) where: Base-Base interactions energy: -1098.308 where: short stacking energy: -488.538 Base-Backbone interact. energy: -1.129 local terms energy: -560.884769 where: bonds (distance) C4'-P energy: -106.189 bonds (distance) P-C4' energy: -113.637 flat angles C4'-P-C4' energy: -125.900 flat angles P-C4'-P energy: -85.262 tors. eta vs tors. theta energy: -129.897 Dist. restrs. and SS energy: 16.940 (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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1441.796479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.796479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.516731 (E_RNA) where: Base-Base interactions energy: -918.017 where: short stacking energy: -394.411 Base-Backbone interact. energy: -2.919 local terms energy: -538.580196 where: bonds (distance) C4'-P energy: -127.384 bonds (distance) P-C4' energy: -113.389 flat angles C4'-P-C4' energy: -116.410 flat angles P-C4'-P energy: -84.748 tors. eta vs tors. theta energy: -96.649 Dist. restrs. and SS energy: 17.720 (S_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: -1371.452720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.452720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.786641 (E_RNA) where: Base-Base interactions energy: -875.644 where: short stacking energy: -391.563 Base-Backbone interact. energy: -4.709 local terms energy: -500.433659 where: bonds (distance) C4'-P energy: -97.527 bonds (distance) P-C4' energy: -118.335 flat angles C4'-P-C4' energy: -118.726 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -86.650 Dist. restrs. and SS energy: 9.334 (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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1309.622618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.622618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.690265 (E_RNA) where: Base-Base interactions energy: -853.263 where: short stacking energy: -373.603 Base-Backbone interact. energy: 6.009 local terms energy: -475.437157 where: bonds (distance) C4'-P energy: -94.673 bonds (distance) P-C4' energy: -117.667 flat angles C4'-P-C4' energy: -114.292 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: 13.068 (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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1287.707115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.707115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.161118 (E_RNA) where: Base-Base interactions energy: -837.928 where: short stacking energy: -367.842 Base-Backbone interact. energy: -3.368 local terms energy: -455.865646 where: bonds (distance) C4'-P energy: -95.714 bonds (distance) P-C4' energy: -109.678 flat angles C4'-P-C4' energy: -118.712 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 9.454 (S_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: -2238.025040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.025040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.969900 (E_RNA) where: Base-Base interactions energy: -1498.979 where: short stacking energy: -658.936 Base-Backbone interact. energy: -1.441 local terms energy: -744.549935 where: bonds (distance) C4'-P energy: -127.788 bonds (distance) P-C4' energy: -146.566 flat angles C4'-P-C4' energy: -160.790 flat angles P-C4'-P energy: -107.912 tors. eta vs tors. theta energy: -201.495 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2114.942915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.942915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.487518 (E_RNA) where: Base-Base interactions energy: -1437.130 where: short stacking energy: -603.537 Base-Backbone interact. energy: -3.546 local terms energy: -688.810688 where: bonds (distance) C4'-P energy: -129.754 bonds (distance) P-C4' energy: -138.341 flat angles C4'-P-C4' energy: -143.543 flat angles P-C4'-P energy: -100.511 tors. eta vs tors. theta energy: -176.662 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2062.344783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.344783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.307056 (E_RNA) where: Base-Base interactions energy: -1385.426 where: short stacking energy: -608.314 Base-Backbone interact. energy: -1.615 local terms energy: -685.266264 where: bonds (distance) C4'-P energy: -135.366 bonds (distance) P-C4' energy: -141.042 flat angles C4'-P-C4' energy: -143.357 flat angles P-C4'-P energy: -96.273 tors. eta vs tors. theta energy: -169.229 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1951.659447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.659447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.758260 (E_RNA) where: Base-Base interactions energy: -1326.567 where: short stacking energy: -576.645 Base-Backbone interact. energy: -2.461 local terms energy: -629.730073 where: bonds (distance) C4'-P energy: -117.611 bonds (distance) P-C4' energy: -131.355 flat angles C4'-P-C4' energy: -131.212 flat angles P-C4'-P energy: -90.360 tors. eta vs tors. theta energy: -159.192 Dist. restrs. and SS energy: 7.099 (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: 44 Temperature: 1.100000 Total energy: -1779.567681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.030531 (E_RNA) where: Base-Base interactions energy: -1194.142 where: short stacking energy: -512.156 Base-Backbone interact. energy: -0.643 local terms energy: -593.245363 where: bonds (distance) C4'-P energy: -121.399 bonds (distance) P-C4' energy: -129.865 flat angles C4'-P-C4' energy: -123.011 flat angles P-C4'-P energy: -84.726 tors. eta vs tors. theta energy: -134.245 Dist. restrs. and SS energy: 8.463 (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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1639.486273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.486273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.258486 (E_RNA) where: Base-Base interactions energy: -1084.069 where: short stacking energy: -491.993 Base-Backbone interact. energy: -2.305 local terms energy: -577.884344 where: bonds (distance) C4'-P energy: -130.946 bonds (distance) P-C4' energy: -117.659 flat angles C4'-P-C4' energy: -127.286 flat angles P-C4'-P energy: -73.068 tors. eta vs tors. theta energy: -128.925 Dist. restrs. and SS energy: 24.772 (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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1529.234399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.234399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.281245 (E_RNA) where: Base-Base interactions energy: -989.854 where: short stacking energy: -463.106 Base-Backbone interact. energy: -2.551 local terms energy: -544.875664 where: bonds (distance) C4'-P energy: -109.737 bonds (distance) P-C4' energy: -111.325 flat angles C4'-P-C4' energy: -127.758 flat angles P-C4'-P energy: -76.086 tors. eta vs tors. theta energy: -119.970 Dist. restrs. and SS energy: 8.047 (S_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: -1314.245700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.245700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.094497 (E_RNA) where: Base-Base interactions energy: -835.912 where: short stacking energy: -360.875 Base-Backbone interact. energy: -2.926 local terms energy: -491.256862 where: bonds (distance) C4'-P energy: -128.176 bonds (distance) P-C4' energy: -109.540 flat angles C4'-P-C4' energy: -105.741 flat angles P-C4'-P energy: -70.341 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: 15.849 (S_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: -1363.413908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.413908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.739773 (E_RNA) where: Base-Base interactions energy: -886.501 where: short stacking energy: -365.842 Base-Backbone interact. energy: -0.739 local terms energy: -488.499607 where: bonds (distance) C4'-P energy: -95.568 bonds (distance) P-C4' energy: -124.243 flat angles C4'-P-C4' energy: -108.239 flat angles P-C4'-P energy: -70.617 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 12.326 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1280.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.942594 (E_RNA) where: Base-Base interactions energy: -826.044 where: short stacking energy: -340.106 Base-Backbone interact. energy: 3.582 local terms energy: -464.480781 where: bonds (distance) C4'-P energy: -115.090 bonds (distance) P-C4' energy: -108.418 flat angles C4'-P-C4' energy: -106.165 flat angles P-C4'-P energy: -61.531 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: 6.607 (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: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2224.205404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.205404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.173824 (E_RNA) where: Base-Base interactions energy: -1487.603 where: short stacking energy: -665.017 Base-Backbone interact. energy: -2.418 local terms energy: -742.152445 where: bonds (distance) C4'-P energy: -142.143 bonds (distance) P-C4' energy: -144.082 flat angles C4'-P-C4' energy: -158.850 flat angles P-C4'-P energy: -99.922 tors. eta vs tors. theta energy: -197.156 Dist. restrs. and SS energy: 7.968 (S_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: 45 Temperature: 0.950000 Total energy: -2115.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.761992 (E_RNA) where: Base-Base interactions energy: -1430.286 where: short stacking energy: -621.740 Base-Backbone interact. energy: -3.396 local terms energy: -696.080010 where: bonds (distance) C4'-P energy: -127.404 bonds (distance) P-C4' energy: -138.002 flat angles C4'-P-C4' energy: -147.487 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -192.754 Dist. restrs. and SS energy: 14.115 (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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2076.623962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.623962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.503437 (E_RNA) where: Base-Base interactions energy: -1367.651 where: short stacking energy: -614.077 Base-Backbone interact. energy: -0.803 local terms energy: -717.049653 where: bonds (distance) C4'-P energy: -137.416 bonds (distance) P-C4' energy: -135.571 flat angles C4'-P-C4' energy: -154.765 flat angles P-C4'-P energy: -102.482 tors. eta vs tors. theta energy: -186.815 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1900.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.596580 (E_RNA) where: Base-Base interactions energy: -1268.879 where: short stacking energy: -570.818 Base-Backbone interact. energy: -2.672 local terms energy: -638.046017 where: bonds (distance) C4'-P energy: -129.485 bonds (distance) P-C4' energy: -126.577 flat angles C4'-P-C4' energy: -132.645 flat angles P-C4'-P energy: -85.697 tors. eta vs tors. theta energy: -163.642 Dist. restrs. and SS energy: 9.447 (S_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: -1778.915573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.915573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.086392 (E_RNA) where: Base-Base interactions energy: -1168.536 where: short stacking energy: -451.308 Base-Backbone interact. energy: -2.717 local terms energy: -614.833680 where: bonds (distance) C4'-P energy: -141.014 bonds (distance) P-C4' energy: -125.504 flat angles C4'-P-C4' energy: -128.355 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -115.575 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1659.679635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.679635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.191952 (E_RNA) where: Base-Base interactions energy: -1079.905 where: short stacking energy: -495.852 Base-Backbone interact. energy: -3.306 local terms energy: -591.981181 where: bonds (distance) C4'-P energy: -121.861 bonds (distance) P-C4' energy: -130.321 flat angles C4'-P-C4' energy: -131.813 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -137.876 Dist. restrs. and SS energy: 15.512 (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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1546.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.165400 (E_RNA) where: Base-Base interactions energy: -998.794 where: short stacking energy: -460.078 Base-Backbone interact. energy: 0.829 local terms energy: -564.200471 where: bonds (distance) C4'-P energy: -143.887 bonds (distance) P-C4' energy: -113.947 flat angles C4'-P-C4' energy: -116.275 flat angles P-C4'-P energy: -76.799 tors. eta vs tors. theta energy: -113.292 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1318.300062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.300062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.194507 (E_RNA) where: Base-Base interactions energy: -811.056 where: short stacking energy: -362.198 Base-Backbone interact. energy: -1.153 local terms energy: -517.984959 where: bonds (distance) C4'-P energy: -116.566 bonds (distance) P-C4' energy: -108.613 flat angles C4'-P-C4' energy: -118.662 flat angles P-C4'-P energy: -88.001 tors. eta vs tors. theta energy: -86.143 Dist. restrs. and SS energy: 11.894 (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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1326.073175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.073175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.964640 (E_RNA) where: Base-Base interactions energy: -873.222 where: short stacking energy: -393.719 Base-Backbone interact. energy: 2.936 local terms energy: -467.678295 where: bonds (distance) C4'-P energy: -104.523 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -102.275 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: 11.891 (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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1255.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.961935 (E_RNA) where: Base-Base interactions energy: -796.086 where: short stacking energy: -342.000 Base-Backbone interact. energy: 0.040 local terms energy: -473.915785 where: bonds (distance) C4'-P energy: -113.194 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -124.548 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 14.406 (S_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: -2237.767947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.799261 (E_RNA) where: Base-Base interactions energy: -1509.653 where: short stacking energy: -654.973 Base-Backbone interact. energy: -4.758 local terms energy: -732.387985 where: bonds (distance) C4'-P energy: -143.547 bonds (distance) P-C4' energy: -142.702 flat angles C4'-P-C4' energy: -151.911 flat angles P-C4'-P energy: -106.284 tors. eta vs tors. theta energy: -187.944 Dist. restrs. and SS energy: 9.031 (S_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: 46 Temperature: 0.950000 Total energy: -2085.658250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.658250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.348226 (E_RNA) where: Base-Base interactions energy: -1396.670 where: short stacking energy: -602.980 Base-Backbone interact. energy: -2.910 local terms energy: -700.768787 where: bonds (distance) C4'-P energy: -130.366 bonds (distance) P-C4' energy: -142.218 flat angles C4'-P-C4' energy: -153.955 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -180.322 Dist. restrs. and SS energy: 14.690 (S_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: 46 Temperature: 1.000000 Total energy: -2068.275220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.275220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.516208 (E_RNA) where: Base-Base interactions energy: -1384.325 where: short stacking energy: -618.284 Base-Backbone interact. energy: -3.167 local terms energy: -690.023659 where: bonds (distance) C4'-P energy: -122.574 bonds (distance) P-C4' energy: -126.093 flat angles C4'-P-C4' energy: -160.140 flat angles P-C4'-P energy: -91.619 tors. eta vs tors. theta energy: -189.598 Dist. restrs. and SS energy: 9.241 (S_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: 46 Temperature: 1.050000 Total energy: -1880.272793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.272793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.429329 (E_RNA) where: Base-Base interactions energy: -1249.104 where: short stacking energy: -566.784 Base-Backbone interact. energy: -1.831 local terms energy: -642.493373 where: bonds (distance) C4'-P energy: -122.804 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -129.775 flat angles P-C4'-P energy: -95.653 tors. eta vs tors. theta energy: -163.166 Dist. restrs. and SS energy: 13.157 (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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1709.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.788279 (E_RNA) where: Base-Base interactions energy: -1134.739 where: short stacking energy: -486.379 Base-Backbone interact. energy: 0.237 local terms energy: -586.286617 where: bonds (distance) C4'-P energy: -106.485 bonds (distance) P-C4' energy: -123.279 flat angles C4'-P-C4' energy: -144.051 flat angles P-C4'-P energy: -81.410 tors. eta vs tors. theta energy: -131.062 Dist. restrs. and SS energy: 11.622 (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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1627.205038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.205038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.206518 (E_RNA) where: Base-Base interactions energy: -1084.501 where: short stacking energy: -476.923 Base-Backbone interact. energy: -0.985 local terms energy: -551.721075 where: bonds (distance) C4'-P energy: -108.844 bonds (distance) P-C4' energy: -120.550 flat angles C4'-P-C4' energy: -132.412 flat angles P-C4'-P energy: -82.539 tors. eta vs tors. theta energy: -107.375 Dist. restrs. and SS energy: 10.001 (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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1558.207167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.207167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.273610 (E_RNA) where: Base-Base interactions energy: -972.382 where: short stacking energy: -427.433 Base-Backbone interact. energy: -3.235 local terms energy: -586.656713 where: bonds (distance) C4'-P energy: -137.496 bonds (distance) P-C4' energy: -131.333 flat angles C4'-P-C4' energy: -128.085 flat angles P-C4'-P energy: -90.944 tors. eta vs tors. theta energy: -98.799 Dist. restrs. and SS energy: 4.066 (S_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: -1372.508936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.508936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.714275 (E_RNA) where: Base-Base interactions energy: -880.963 where: short stacking energy: -358.832 Base-Backbone interact. energy: 1.620 local terms energy: -503.371692 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -114.103 flat angles C4'-P-C4' energy: -120.685 flat angles P-C4'-P energy: -71.620 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 10.205 (S_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: -1327.093996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.093996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.039425 (E_RNA) where: Base-Base interactions energy: -839.088 where: short stacking energy: -356.332 Base-Backbone interact. energy: 0.210 local terms energy: -493.161131 where: bonds (distance) C4'-P energy: -107.211 bonds (distance) P-C4' energy: -133.527 flat angles C4'-P-C4' energy: -102.478 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: 4.945 (S_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: 46 Temperature: 1.350000 Total energy: -1231.748118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.748118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.795585 (E_RNA) where: Base-Base interactions energy: -768.568 where: short stacking energy: -344.460 Base-Backbone interact. energy: 7.456 local terms energy: -479.683816 where: bonds (distance) C4'-P energy: -110.014 bonds (distance) P-C4' energy: -113.338 flat angles C4'-P-C4' energy: -118.638 flat angles P-C4'-P energy: -67.105 tors. eta vs tors. theta energy: -70.589 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: 47 Temperature: 0.900000 Total energy: -2257.713756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.713756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.990771 (E_RNA) where: Base-Base interactions energy: -1523.622 where: short stacking energy: -684.461 Base-Backbone interact. energy: -2.387 local terms energy: -743.981659 where: bonds (distance) C4'-P energy: -119.799 bonds (distance) P-C4' energy: -150.533 flat angles C4'-P-C4' energy: -165.014 flat angles P-C4'-P energy: -111.563 tors. eta vs tors. theta energy: -197.073 Dist. restrs. and SS energy: 12.277 (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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2090.273786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.273786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.937121 (E_RNA) where: Base-Base interactions energy: -1400.947 where: short stacking energy: -591.315 Base-Backbone interact. energy: -2.042 local terms energy: -702.948274 where: bonds (distance) C4'-P energy: -136.311 bonds (distance) P-C4' energy: -148.601 flat angles C4'-P-C4' energy: -139.468 flat angles P-C4'-P energy: -111.048 tors. eta vs tors. theta energy: -167.520 Dist. restrs. and SS energy: 15.663 (S_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: 47 Temperature: 1.000000 Total energy: -2070.500317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.500317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.782355 (E_RNA) where: Base-Base interactions energy: -1373.873 where: short stacking energy: -626.085 Base-Backbone interact. energy: -3.534 local terms energy: -702.375051 where: bonds (distance) C4'-P energy: -131.450 bonds (distance) P-C4' energy: -137.500 flat angles C4'-P-C4' energy: -157.733 flat angles P-C4'-P energy: -96.227 tors. eta vs tors. theta energy: -179.466 Dist. restrs. and SS energy: 9.282 (S_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: 47 Temperature: 1.050000 Total energy: -1906.714745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.714745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.928636 (E_RNA) where: Base-Base interactions energy: -1278.315 where: short stacking energy: -581.925 Base-Backbone interact. energy: 4.042 local terms energy: -649.655875 where: bonds (distance) C4'-P energy: -123.996 bonds (distance) P-C4' energy: -123.355 flat angles C4'-P-C4' energy: -160.360 flat angles P-C4'-P energy: -77.104 tors. eta vs tors. theta energy: -164.840 Dist. restrs. and SS energy: 17.214 (S_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: 47 Temperature: 1.100000 Total energy: -1754.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.935102 (E_RNA) where: Base-Base interactions energy: -1139.575 where: short stacking energy: -461.251 Base-Backbone interact. energy: -3.760 local terms energy: -619.600306 where: bonds (distance) C4'-P energy: -121.611 bonds (distance) P-C4' energy: -137.641 flat angles C4'-P-C4' energy: -133.398 flat angles P-C4'-P energy: -93.982 tors. eta vs tors. theta energy: -132.968 Dist. restrs. and SS energy: 8.842 (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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1616.247564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.247564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.570298 (E_RNA) where: Base-Base interactions energy: -1063.877 where: short stacking energy: -439.391 Base-Backbone interact. energy: -2.741 local terms energy: -562.952149 where: bonds (distance) C4'-P energy: -113.143 bonds (distance) P-C4' energy: -134.754 flat angles C4'-P-C4' energy: -129.459 flat angles P-C4'-P energy: -79.317 tors. eta vs tors. theta energy: -106.280 Dist. restrs. and SS energy: 13.323 (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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1537.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.797017 (E_RNA) where: Base-Base interactions energy: -983.231 where: short stacking energy: -430.066 Base-Backbone interact. energy: -4.780 local terms energy: -555.786028 where: bonds (distance) C4'-P energy: -107.414 bonds (distance) P-C4' energy: -130.858 flat angles C4'-P-C4' energy: -121.935 flat angles P-C4'-P energy: -73.800 tors. eta vs tors. theta energy: -121.780 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: 47 Temperature: 1.250000 Total energy: -1385.640754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.640754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.963329 (E_RNA) where: Base-Base interactions energy: -897.250 where: short stacking energy: -391.254 Base-Backbone interact. energy: 0.008 local terms energy: -498.721493 where: bonds (distance) C4'-P energy: -102.420 bonds (distance) P-C4' energy: -116.407 flat angles C4'-P-C4' energy: -118.718 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -97.936 Dist. restrs. and SS energy: 10.323 (S_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: -1312.429251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.429251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.263005 (E_RNA) where: Base-Base interactions energy: -867.294 where: short stacking energy: -353.007 Base-Backbone interact. energy: -1.665 local terms energy: -456.303499 where: bonds (distance) C4'-P energy: -103.659 bonds (distance) P-C4' energy: -102.395 flat angles C4'-P-C4' energy: -107.897 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: 12.834 (S_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: 47 Temperature: 1.350000 Total energy: -1216.389286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.389286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.520159 (E_RNA) where: Base-Base interactions energy: -779.252 where: short stacking energy: -329.959 Base-Backbone interact. energy: -3.958 local terms energy: -446.310353 where: bonds (distance) C4'-P energy: -99.141 bonds (distance) P-C4' energy: -121.213 flat angles C4'-P-C4' energy: -107.511 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 13.131 (S_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: -2249.719072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.719072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.162487 (E_RNA) where: Base-Base interactions energy: -1501.170 where: short stacking energy: -655.326 Base-Backbone interact. energy: -2.222 local terms energy: -757.771013 where: bonds (distance) C4'-P energy: -146.254 bonds (distance) P-C4' energy: -145.970 flat angles C4'-P-C4' energy: -154.065 flat angles P-C4'-P energy: -116.345 tors. eta vs tors. theta energy: -195.136 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2111.724371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.724371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.508944 (E_RNA) where: Base-Base interactions energy: -1435.304 where: short stacking energy: -631.023 Base-Backbone interact. energy: -2.077 local terms energy: -689.128224 where: bonds (distance) C4'-P energy: -129.789 bonds (distance) P-C4' energy: -136.719 flat angles C4'-P-C4' energy: -143.311 flat angles P-C4'-P energy: -102.626 tors. eta vs tors. theta energy: -176.683 Dist. restrs. and SS energy: 14.785 (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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2050.327057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.327057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.300817 (E_RNA) where: Base-Base interactions energy: -1356.565 where: short stacking energy: -606.297 Base-Backbone interact. energy: -2.928 local terms energy: -698.807810 where: bonds (distance) C4'-P energy: -118.561 bonds (distance) P-C4' energy: -138.494 flat angles C4'-P-C4' energy: -152.901 flat angles P-C4'-P energy: -94.182 tors. eta vs tors. theta energy: -194.670 Dist. restrs. and SS energy: 7.974 (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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1854.734205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.734205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.018173 (E_RNA) where: Base-Base interactions energy: -1232.011 where: short stacking energy: -542.793 Base-Backbone interact. energy: -1.856 local terms energy: -633.151323 where: bonds (distance) C4'-P energy: -130.499 bonds (distance) P-C4' energy: -129.923 flat angles C4'-P-C4' energy: -138.904 flat angles P-C4'-P energy: -80.773 tors. eta vs tors. theta energy: -153.053 Dist. restrs. and SS energy: 12.284 (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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1761.368609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.368609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.925966 (E_RNA) where: Base-Base interactions energy: -1166.849 where: short stacking energy: -512.904 Base-Backbone interact. energy: 0.401 local terms energy: -604.477917 where: bonds (distance) C4'-P energy: -127.278 bonds (distance) P-C4' energy: -117.934 flat angles C4'-P-C4' energy: -144.250 flat angles P-C4'-P energy: -74.054 tors. eta vs tors. theta energy: -140.962 Dist. restrs. and SS energy: 9.557 (S_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: 48 Temperature: 1.150000 Total energy: -1618.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.427789 (E_RNA) where: Base-Base interactions energy: -1058.797 where: short stacking energy: -459.822 Base-Backbone interact. energy: -1.737 local terms energy: -571.893705 where: bonds (distance) C4'-P energy: -114.072 bonds (distance) P-C4' energy: -107.117 flat angles C4'-P-C4' energy: -145.071 flat angles P-C4'-P energy: -82.057 tors. eta vs tors. theta energy: -123.577 Dist. restrs. and SS energy: 14.197 (S_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: 48 Temperature: 1.200000 Total energy: -1581.287974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.287974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.516933 (E_RNA) where: Base-Base interactions energy: -1023.898 where: short stacking energy: -461.784 Base-Backbone interact. energy: 6.812 local terms energy: -566.430494 where: bonds (distance) C4'-P energy: -122.077 bonds (distance) P-C4' energy: -121.004 flat angles C4'-P-C4' energy: -125.212 flat angles P-C4'-P energy: -78.096 tors. eta vs tors. theta energy: -120.041 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: 48 Temperature: 1.250000 Total energy: -1409.785345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.785345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.464499 (E_RNA) where: Base-Base interactions energy: -905.381 where: short stacking energy: -410.038 Base-Backbone interact. energy: 0.303 local terms energy: -519.386081 where: bonds (distance) C4'-P energy: -111.553 bonds (distance) P-C4' energy: -128.182 flat angles C4'-P-C4' energy: -114.958 flat angles P-C4'-P energy: -67.531 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: 14.679 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1297.058844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.058844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.123321 (E_RNA) where: Base-Base interactions energy: -831.993 where: short stacking energy: -355.823 Base-Backbone interact. energy: -0.250 local terms energy: -476.880948 where: bonds (distance) C4'-P energy: -116.129 bonds (distance) P-C4' energy: -108.609 flat angles C4'-P-C4' energy: -109.088 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -81.092 Dist. restrs. and SS energy: 12.064 (S_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: 48 Temperature: 1.350000 Total energy: -1307.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.556773 (E_RNA) where: Base-Base interactions energy: -852.247 where: short stacking energy: -356.319 Base-Backbone interact. energy: -1.250 local terms energy: -467.060320 where: bonds (distance) C4'-P energy: -98.305 bonds (distance) P-C4' energy: -106.412 flat angles C4'-P-C4' energy: -114.538 flat angles P-C4'-P energy: -72.403 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 13.200 (S_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: -2276.951969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.951969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.879863 (E_RNA) where: Base-Base interactions energy: -1529.009 where: short stacking energy: -679.654 Base-Backbone interact. energy: -4.040 local terms energy: -753.830977 where: bonds (distance) C4'-P energy: -134.526 bonds (distance) P-C4' energy: -148.619 flat angles C4'-P-C4' energy: -153.766 flat angles P-C4'-P energy: -105.922 tors. eta vs tors. theta energy: -210.998 Dist. restrs. and SS energy: 9.928 (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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2130.901586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.901586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.348103 (E_RNA) where: Base-Base interactions energy: -1419.107 where: short stacking energy: -602.118 Base-Backbone interact. energy: -0.788 local terms energy: -727.454046 where: bonds (distance) C4'-P energy: -148.537 bonds (distance) P-C4' energy: -141.833 flat angles C4'-P-C4' energy: -143.485 flat angles P-C4'-P energy: -105.664 tors. eta vs tors. theta energy: -187.935 Dist. restrs. and SS energy: 16.447 (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: 49 Temperature: 1.000000 Total energy: -2057.986595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.986595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.022530 (E_RNA) where: Base-Base interactions energy: -1370.881 where: short stacking energy: -597.057 Base-Backbone interact. energy: -3.839 local terms energy: -690.302076 where: bonds (distance) C4'-P energy: -126.617 bonds (distance) P-C4' energy: -148.432 flat angles C4'-P-C4' energy: -142.258 flat angles P-C4'-P energy: -99.125 tors. eta vs tors. theta energy: -173.870 Dist. restrs. and SS energy: 7.036 (S_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: 49 Temperature: 1.050000 Total energy: -1903.469042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.469042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.427754 (E_RNA) where: Base-Base interactions energy: -1248.893 where: short stacking energy: -563.909 Base-Backbone interact. energy: -0.742 local terms energy: -664.793043 where: bonds (distance) C4'-P energy: -133.181 bonds (distance) P-C4' energy: -139.209 flat angles C4'-P-C4' energy: -141.383 flat angles P-C4'-P energy: -93.589 tors. eta vs tors. theta energy: -157.432 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1764.551828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.551828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.314390 (E_RNA) where: Base-Base interactions energy: -1157.976 where: short stacking energy: -503.900 Base-Backbone interact. energy: -4.028 local terms energy: -614.309938 where: bonds (distance) C4'-P energy: -125.313 bonds (distance) P-C4' energy: -120.892 flat angles C4'-P-C4' energy: -132.067 flat angles P-C4'-P energy: -87.455 tors. eta vs tors. theta energy: -148.583 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1614.930738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.930738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.010453 (E_RNA) where: Base-Base interactions energy: -1059.918 where: short stacking energy: -447.107 Base-Backbone interact. energy: 2.553 local terms energy: -571.645355 where: bonds (distance) C4'-P energy: -118.720 bonds (distance) P-C4' energy: -130.209 flat angles C4'-P-C4' energy: -121.968 flat angles P-C4'-P energy: -76.861 tors. eta vs tors. theta energy: -123.886 Dist. restrs. and SS energy: 14.080 (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: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1584.892442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.892442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.508589 (E_RNA) where: Base-Base interactions energy: -1068.950 where: short stacking energy: -451.881 Base-Backbone interact. energy: 0.213 local terms energy: -518.771519 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -104.518 flat angles C4'-P-C4' energy: -105.685 flat angles P-C4'-P energy: -70.163 tors. eta vs tors. theta energy: -118.888 Dist. restrs. and SS energy: 2.616 (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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1422.532793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.532793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.802324 (E_RNA) where: Base-Base interactions energy: -911.029 where: short stacking energy: -398.814 Base-Backbone interact. energy: 2.133 local terms energy: -526.905665 where: bonds (distance) C4'-P energy: -102.979 bonds (distance) P-C4' energy: -116.969 flat angles C4'-P-C4' energy: -129.255 flat angles P-C4'-P energy: -85.093 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: 13.270 (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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1296.108703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.108703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.314683 (E_RNA) where: Base-Base interactions energy: -859.985 where: short stacking energy: -357.828 Base-Backbone interact. energy: 3.988 local terms energy: -446.317564 where: bonds (distance) C4'-P energy: -106.910 bonds (distance) P-C4' energy: -124.887 flat angles C4'-P-C4' energy: -86.764 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: 6.206 (S_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: 49 Temperature: 1.350000 Total energy: -1229.003271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.003271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.408679 (E_RNA) where: Base-Base interactions energy: -803.415 where: short stacking energy: -324.556 Base-Backbone interact. energy: 1.342 local terms energy: -440.336304 where: bonds (distance) C4'-P energy: -106.664 bonds (distance) P-C4' energy: -113.752 flat angles C4'-P-C4' energy: -96.666 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 13.405 (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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2265.417211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.417211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.190720 (E_RNA) where: Base-Base interactions energy: -1513.936 where: short stacking energy: -686.610 Base-Backbone interact. energy: -4.864 local terms energy: -757.391098 where: bonds (distance) C4'-P energy: -138.604 bonds (distance) P-C4' energy: -131.103 flat angles C4'-P-C4' energy: -169.468 flat angles P-C4'-P energy: -113.414 tors. eta vs tors. theta energy: -204.802 Dist. restrs. and SS energy: 10.774 (S_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: 50 Temperature: 0.950000 Total energy: -2146.996811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.996811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.285056 (E_RNA) where: Base-Base interactions energy: -1456.499 where: short stacking energy: -630.881 Base-Backbone interact. energy: -2.342 local terms energy: -701.443602 where: bonds (distance) C4'-P energy: -124.253 bonds (distance) P-C4' energy: -135.683 flat angles C4'-P-C4' energy: -138.625 flat angles P-C4'-P energy: -108.393 tors. eta vs tors. theta energy: -194.490 Dist. restrs. and SS energy: 13.288 (S_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: 50 Temperature: 1.000000 Total energy: -2092.866535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.866535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.278412 (E_RNA) where: Base-Base interactions energy: -1409.890 where: short stacking energy: -615.488 Base-Backbone interact. energy: -6.315 local terms energy: -687.073490 where: bonds (distance) C4'-P energy: -129.168 bonds (distance) P-C4' energy: -129.728 flat angles C4'-P-C4' energy: -151.342 flat angles P-C4'-P energy: -99.687 tors. eta vs tors. theta energy: -177.149 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1877.873337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.873337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.468219 (E_RNA) where: Base-Base interactions energy: -1256.754 where: short stacking energy: -543.317 Base-Backbone interact. energy: -3.878 local terms energy: -630.836338 where: bonds (distance) C4'-P energy: -116.701 bonds (distance) P-C4' energy: -124.695 flat angles C4'-P-C4' energy: -134.542 flat angles P-C4'-P energy: -88.057 tors. eta vs tors. theta energy: -166.841 Dist. restrs. and SS energy: 13.595 (S_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: 50 Temperature: 1.100000 Total energy: -1795.293806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.293806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.792384 (E_RNA) where: Base-Base interactions energy: -1197.917 where: short stacking energy: -515.581 Base-Backbone interact. energy: -1.289 local terms energy: -601.587077 where: bonds (distance) C4'-P energy: -110.067 bonds (distance) P-C4' energy: -129.164 flat angles C4'-P-C4' energy: -136.882 flat angles P-C4'-P energy: -81.518 tors. eta vs tors. theta energy: -143.955 Dist. restrs. and SS energy: 5.499 (S_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: 50 Temperature: 1.150000 Total energy: -1682.741406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.741406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.699671 (E_RNA) where: Base-Base interactions energy: -1115.577 where: short stacking energy: -491.597 Base-Backbone interact. energy: 0.814 local terms energy: -579.936131 where: bonds (distance) C4'-P energy: -123.728 bonds (distance) P-C4' energy: -117.713 flat angles C4'-P-C4' energy: -133.664 flat angles P-C4'-P energy: -86.618 tors. eta vs tors. theta energy: -118.213 Dist. restrs. and SS energy: 11.958 (S_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: 50 Temperature: 1.200000 Total energy: -1570.461395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.461395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.385917 (E_RNA) where: Base-Base interactions energy: -1011.700 where: short stacking energy: -434.147 Base-Backbone interact. energy: 2.289 local terms energy: -562.974562 where: bonds (distance) C4'-P energy: -134.320 bonds (distance) P-C4' energy: -121.362 flat angles C4'-P-C4' energy: -117.667 flat angles P-C4'-P energy: -81.442 tors. eta vs tors. theta energy: -108.184 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: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1404.466868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.466868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.152130 (E_RNA) where: Base-Base interactions energy: -890.528 where: short stacking energy: -428.837 Base-Backbone interact. energy: 0.001 local terms energy: -530.625364 where: bonds (distance) C4'-P energy: -121.990 bonds (distance) P-C4' energy: -120.748 flat angles C4'-P-C4' energy: -117.910 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -101.132 Dist. restrs. and SS energy: 16.685 (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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1309.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.583738 (E_RNA) where: Base-Base interactions energy: -848.158 where: short stacking energy: -362.023 Base-Backbone interact. energy: -1.856 local terms energy: -471.569783 where: bonds (distance) C4'-P energy: -112.057 bonds (distance) P-C4' energy: -125.011 flat angles C4'-P-C4' energy: -87.595 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -85.720 Dist. restrs. and SS energy: 12.333 (S_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: 50 Temperature: 1.350000 Total energy: -1312.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.376213 (E_RNA) where: Base-Base interactions energy: -833.006 where: short stacking energy: -345.088 Base-Backbone interact. energy: 3.041 local terms energy: -489.411088 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -105.736 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -90.583 tors. eta vs tors. theta energy: -79.853 Dist. restrs. and SS energy: 7.194 (S_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: -2240.837043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.837043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.394064 (E_RNA) where: Base-Base interactions energy: -1509.072 where: short stacking energy: -680.841 Base-Backbone interact. energy: -2.704 local terms energy: -736.617977 where: bonds (distance) C4'-P energy: -142.956 bonds (distance) P-C4' energy: -140.715 flat angles C4'-P-C4' energy: -152.316 flat angles P-C4'-P energy: -96.333 tors. eta vs tors. theta energy: -204.297 Dist. restrs. and SS energy: 7.557 (S_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: 51 Temperature: 0.950000 Total energy: -2152.334200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.334200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.521947 (E_RNA) where: Base-Base interactions energy: -1434.086 where: short stacking energy: -636.153 Base-Backbone interact. energy: -0.748 local terms energy: -728.687576 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -144.920 flat angles C4'-P-C4' energy: -149.570 flat angles P-C4'-P energy: -100.926 tors. eta vs tors. theta energy: -197.610 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2082.648953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.648953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.413350 (E_RNA) where: Base-Base interactions energy: -1386.765 where: short stacking energy: -633.658 Base-Backbone interact. energy: -3.416 local terms energy: -701.232374 where: bonds (distance) C4'-P energy: -131.816 bonds (distance) P-C4' energy: -135.518 flat angles C4'-P-C4' energy: -140.533 flat angles P-C4'-P energy: -103.251 tors. eta vs tors. theta energy: -190.115 Dist. restrs. and SS energy: 8.764 (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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1919.317272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.317272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.593028 (E_RNA) where: Base-Base interactions energy: -1282.627 where: short stacking energy: -581.304 Base-Backbone interact. energy: 1.878 local terms energy: -653.844013 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -127.696 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -94.014 tors. eta vs tors. theta energy: -162.678 Dist. restrs. and SS energy: 15.276 (S_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: 51 Temperature: 1.100000 Total energy: -1811.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.861412 (E_RNA) where: Base-Base interactions energy: -1172.869 where: short stacking energy: -516.162 Base-Backbone interact. energy: -2.014 local terms energy: -646.978395 where: bonds (distance) C4'-P energy: -136.352 bonds (distance) P-C4' energy: -116.104 flat angles C4'-P-C4' energy: -150.921 flat angles P-C4'-P energy: -96.173 tors. eta vs tors. theta energy: -147.428 Dist. restrs. and SS energy: 10.066 (S_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: 51 Temperature: 1.150000 Total energy: -1642.067210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.677679 (E_RNA) where: Base-Base interactions energy: -1054.569 where: short stacking energy: -476.310 Base-Backbone interact. energy: -1.398 local terms energy: -588.710540 where: bonds (distance) C4'-P energy: -104.025 bonds (distance) P-C4' energy: -125.015 flat angles C4'-P-C4' energy: -144.513 flat angles P-C4'-P energy: -88.304 tors. eta vs tors. theta energy: -126.853 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1604.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.553800 (E_RNA) where: Base-Base interactions energy: -1061.700 where: short stacking energy: -454.362 Base-Backbone interact. energy: -2.116 local terms energy: -551.737116 where: bonds (distance) C4'-P energy: -116.228 bonds (distance) P-C4' energy: -117.160 flat angles C4'-P-C4' energy: -126.941 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -124.648 Dist. restrs. and SS energy: 11.365 (S_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: 51 Temperature: 1.250000 Total energy: -1409.063467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.063467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.617143 (E_RNA) where: Base-Base interactions energy: -873.966 where: short stacking energy: -390.481 Base-Backbone interact. energy: 1.286 local terms energy: -540.937135 where: bonds (distance) C4'-P energy: -135.415 bonds (distance) P-C4' energy: -110.043 flat angles C4'-P-C4' energy: -119.572 flat angles P-C4'-P energy: -80.533 tors. eta vs tors. theta energy: -95.376 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1313.528357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.528357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.085388 (E_RNA) where: Base-Base interactions energy: -849.123 where: short stacking energy: -374.985 Base-Backbone interact. energy: 1.291 local terms energy: -478.253511 where: bonds (distance) C4'-P energy: -99.526 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -123.840 flat angles P-C4'-P energy: -74.554 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 12.557 (S_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: 51 Temperature: 1.350000 Total energy: -1281.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.384508 (E_RNA) where: Base-Base interactions energy: -818.339 where: short stacking energy: -352.842 Base-Backbone interact. energy: -2.300 local terms energy: -472.745782 where: bonds (distance) C4'-P energy: -93.539 bonds (distance) P-C4' energy: -107.026 flat angles C4'-P-C4' energy: -109.555 flat angles P-C4'-P energy: -74.310 tors. eta vs tors. theta energy: -88.316 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2287.387273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.387273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.120466 (E_RNA) where: Base-Base interactions energy: -1554.015 where: short stacking energy: -683.060 Base-Backbone interact. energy: -2.332 local terms energy: -739.774229 where: bonds (distance) C4'-P energy: -141.475 bonds (distance) P-C4' energy: -129.083 flat angles C4'-P-C4' energy: -158.002 flat angles P-C4'-P energy: -109.373 tors. eta vs tors. theta energy: -201.841 Dist. restrs. and SS energy: 8.733 (S_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: 52 Temperature: 0.950000 Total energy: -2154.171669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.171669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.580141 (E_RNA) where: Base-Base interactions energy: -1452.557 where: short stacking energy: -640.662 Base-Backbone interact. energy: -1.606 local terms energy: -715.416369 where: bonds (distance) C4'-P energy: -133.689 bonds (distance) P-C4' energy: -135.490 flat angles C4'-P-C4' energy: -168.190 flat angles P-C4'-P energy: -92.857 tors. eta vs tors. theta energy: -185.189 Dist. restrs. and SS energy: 15.408 (S_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: 52 Temperature: 1.000000 Total energy: -2062.293047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.293047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.733127 (E_RNA) where: Base-Base interactions energy: -1383.540 where: short stacking energy: -612.076 Base-Backbone interact. energy: -2.038 local terms energy: -684.154827 where: bonds (distance) C4'-P energy: -132.824 bonds (distance) P-C4' energy: -133.266 flat angles C4'-P-C4' energy: -138.757 flat angles P-C4'-P energy: -94.170 tors. eta vs tors. theta energy: -185.139 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1921.583809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.583809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.569088 (E_RNA) where: Base-Base interactions energy: -1308.764 where: short stacking energy: -583.448 Base-Backbone interact. energy: 0.547 local terms energy: -624.352878 where: bonds (distance) C4'-P energy: -110.629 bonds (distance) P-C4' energy: -116.073 flat angles C4'-P-C4' energy: -137.814 flat angles P-C4'-P energy: -96.722 tors. eta vs tors. theta energy: -163.115 Dist. restrs. and SS energy: 10.985 (S_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: 52 Temperature: 1.100000 Total energy: -1822.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.023881 (E_RNA) where: Base-Base interactions energy: -1201.759 where: short stacking energy: -519.988 Base-Backbone interact. energy: 4.648 local terms energy: -633.913584 where: bonds (distance) C4'-P energy: -124.173 bonds (distance) P-C4' energy: -134.538 flat angles C4'-P-C4' energy: -127.038 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -153.594 Dist. restrs. and SS energy: 8.397 (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: 52 Temperature: 1.150000 Total energy: -1634.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.496129 (E_RNA) where: Base-Base interactions energy: -1046.555 where: short stacking energy: -440.542 Base-Backbone interact. energy: 2.649 local terms energy: -594.589416 where: bonds (distance) C4'-P energy: -129.986 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -126.302 flat angles P-C4'-P energy: -93.307 tors. eta vs tors. theta energy: -111.550 Dist. restrs. and SS energy: 4.232 (S_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: 52 Temperature: 1.200000 Total energy: -1624.648355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.648355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.465470 (E_RNA) where: Base-Base interactions energy: -1031.934 where: short stacking energy: -443.939 Base-Backbone interact. energy: -2.134 local terms energy: -604.397286 where: bonds (distance) C4'-P energy: -129.734 bonds (distance) P-C4' energy: -135.939 flat angles C4'-P-C4' energy: -129.170 flat angles P-C4'-P energy: -74.744 tors. eta vs tors. theta energy: -134.810 Dist. restrs. and SS energy: 13.817 (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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1413.063938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.063938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.025112 (E_RNA) where: Base-Base interactions energy: -923.163 where: short stacking energy: -409.260 Base-Backbone interact. energy: -1.001 local terms energy: -499.861380 where: bonds (distance) C4'-P energy: -113.115 bonds (distance) P-C4' energy: -110.925 flat angles C4'-P-C4' energy: -110.392 flat angles P-C4'-P energy: -77.566 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: 10.961 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1327.243014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.243014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.502572 (E_RNA) where: Base-Base interactions energy: -878.027 where: short stacking energy: -360.015 Base-Backbone interact. energy: -2.416 local terms energy: -463.058959 where: bonds (distance) C4'-P energy: -104.017 bonds (distance) P-C4' energy: -112.077 flat angles C4'-P-C4' energy: -116.773 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: 16.260 (S_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: 52 Temperature: 1.350000 Total energy: -1216.530462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.530462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.697891 (E_RNA) where: Base-Base interactions energy: -784.693 where: short stacking energy: -351.147 Base-Backbone interact. energy: 6.627 local terms energy: -459.631338 where: bonds (distance) C4'-P energy: -101.543 bonds (distance) P-C4' energy: -116.616 flat angles C4'-P-C4' energy: -98.540 flat angles P-C4'-P energy: -74.051 tors. eta vs tors. theta energy: -68.881 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2239.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.494943 (E_RNA) where: Base-Base interactions energy: -1493.354 where: short stacking energy: -675.121 Base-Backbone interact. energy: -3.223 local terms energy: -750.918637 where: bonds (distance) C4'-P energy: -146.877 bonds (distance) P-C4' energy: -140.346 flat angles C4'-P-C4' energy: -160.300 flat angles P-C4'-P energy: -111.470 tors. eta vs tors. theta energy: -191.926 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2116.281641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.281641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.226334 (E_RNA) where: Base-Base interactions energy: -1452.986 where: short stacking energy: -607.601 Base-Backbone interact. energy: -2.369 local terms energy: -674.870959 where: bonds (distance) C4'-P energy: -122.361 bonds (distance) P-C4' energy: -143.410 flat angles C4'-P-C4' energy: -148.437 flat angles P-C4'-P energy: -87.724 tors. eta vs tors. theta energy: -172.939 Dist. restrs. and SS energy: 13.945 (S_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: 53 Temperature: 1.000000 Total energy: -2065.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.651603 (E_RNA) where: Base-Base interactions energy: -1390.767 where: short stacking energy: -644.146 Base-Backbone interact. energy: 2.006 local terms energy: -689.890986 where: bonds (distance) C4'-P energy: -129.102 bonds (distance) P-C4' energy: -137.415 flat angles C4'-P-C4' energy: -145.179 flat angles P-C4'-P energy: -84.347 tors. eta vs tors. theta energy: -193.848 Dist. restrs. and SS energy: 12.915 (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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1908.192667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.192667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.030757 (E_RNA) where: Base-Base interactions energy: -1246.019 where: short stacking energy: -545.549 Base-Backbone interact. energy: -2.909 local terms energy: -668.102696 where: bonds (distance) C4'-P energy: -133.679 bonds (distance) P-C4' energy: -131.161 flat angles C4'-P-C4' energy: -152.827 flat angles P-C4'-P energy: -82.834 tors. eta vs tors. theta energy: -167.602 Dist. restrs. and SS energy: 8.838 (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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1818.699151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.699151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.020550 (E_RNA) where: Base-Base interactions energy: -1203.590 where: short stacking energy: -511.808 Base-Backbone interact. energy: -5.075 local terms energy: -617.355677 where: bonds (distance) C4'-P energy: -127.511 bonds (distance) P-C4' energy: -138.661 flat angles C4'-P-C4' energy: -137.521 flat angles P-C4'-P energy: -70.467 tors. eta vs tors. theta energy: -143.195 Dist. restrs. and SS energy: 7.321 (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: 53 Temperature: 1.150000 Total energy: -1664.062498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.062498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.184841 (E_RNA) where: Base-Base interactions energy: -1095.260 where: short stacking energy: -474.291 Base-Backbone interact. energy: -3.065 local terms energy: -567.859849 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -123.009 flat angles C4'-P-C4' energy: -135.529 flat angles P-C4'-P energy: -72.050 tors. eta vs tors. theta energy: -129.655 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1585.135700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.135700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.152458 (E_RNA) where: Base-Base interactions energy: -1051.355 where: short stacking energy: -453.405 Base-Backbone interact. energy: -2.206 local terms energy: -546.591326 where: bonds (distance) C4'-P energy: -119.318 bonds (distance) P-C4' energy: -130.083 flat angles C4'-P-C4' energy: -110.234 flat angles P-C4'-P energy: -63.583 tors. eta vs tors. theta energy: -123.374 Dist. restrs. and SS energy: 15.017 (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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1392.501438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.501438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.135432 (E_RNA) where: Base-Base interactions energy: -907.735 where: short stacking energy: -426.062 Base-Backbone interact. energy: 1.200 local terms energy: -496.601154 where: bonds (distance) C4'-P energy: -123.200 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -109.017 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -93.825 Dist. restrs. and SS energy: 10.634 (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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1324.601359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.601359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.158329 (E_RNA) where: Base-Base interactions energy: -864.649 where: short stacking energy: -371.530 Base-Backbone interact. energy: 0.920 local terms energy: -471.430039 where: bonds (distance) C4'-P energy: -109.054 bonds (distance) P-C4' energy: -104.844 flat angles C4'-P-C4' energy: -106.525 flat angles P-C4'-P energy: -63.789 tors. eta vs tors. theta energy: -87.218 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1225.049267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.075502 (E_RNA) where: Base-Base interactions energy: -792.033 where: short stacking energy: -353.074 Base-Backbone interact. energy: 8.115 local terms energy: -465.157949 where: bonds (distance) C4'-P energy: -97.904 bonds (distance) P-C4' energy: -117.704 flat angles C4'-P-C4' energy: -116.523 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 24.026 (S_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: 54 Temperature: 0.900000 Total energy: -2272.889567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.889567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.653477 (E_RNA) where: Base-Base interactions energy: -1493.640 where: short stacking energy: -648.353 Base-Backbone interact. energy: -1.881 local terms energy: -787.131729 where: bonds (distance) C4'-P energy: -142.830 bonds (distance) P-C4' energy: -156.650 flat angles C4'-P-C4' energy: -157.477 flat angles P-C4'-P energy: -113.649 tors. eta vs tors. theta energy: -216.525 Dist. restrs. and SS energy: 9.764 (S_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: 54 Temperature: 0.950000 Total energy: -2102.179238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.179238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.816792 (E_RNA) where: Base-Base interactions energy: -1392.278 where: short stacking energy: -589.018 Base-Backbone interact. energy: -3.197 local terms energy: -720.341510 where: bonds (distance) C4'-P energy: -133.262 bonds (distance) P-C4' energy: -150.531 flat angles C4'-P-C4' energy: -147.063 flat angles P-C4'-P energy: -108.883 tors. eta vs tors. theta energy: -180.603 Dist. restrs. and SS energy: 13.638 (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: 54 Temperature: 1.000000 Total energy: -2069.584296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.584296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.568846 (E_RNA) where: Base-Base interactions energy: -1366.582 where: short stacking energy: -611.571 Base-Backbone interact. energy: -1.771 local terms energy: -708.216460 where: bonds (distance) C4'-P energy: -118.718 bonds (distance) P-C4' energy: -149.599 flat angles C4'-P-C4' energy: -163.451 flat angles P-C4'-P energy: -96.922 tors. eta vs tors. theta energy: -179.527 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1938.322433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.322433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.408896 (E_RNA) where: Base-Base interactions energy: -1262.584 where: short stacking energy: -576.787 Base-Backbone interact. energy: -2.170 local terms energy: -685.654178 where: bonds (distance) C4'-P energy: -123.448 bonds (distance) P-C4' energy: -134.931 flat angles C4'-P-C4' energy: -160.259 flat angles P-C4'-P energy: -94.149 tors. eta vs tors. theta energy: -172.867 Dist. restrs. and SS energy: 12.086 (S_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: 54 Temperature: 1.100000 Total energy: -1879.744384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.744384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.435442 (E_RNA) where: Base-Base interactions energy: -1250.067 where: short stacking energy: -535.083 Base-Backbone interact. energy: -4.063 local terms energy: -633.305625 where: bonds (distance) C4'-P energy: -113.039 bonds (distance) P-C4' energy: -133.864 flat angles C4'-P-C4' energy: -140.317 flat angles P-C4'-P energy: -91.193 tors. eta vs tors. theta energy: -154.892 Dist. restrs. and SS energy: 7.691 (S_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: -1682.187644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.187644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.850127 (E_RNA) where: Base-Base interactions energy: -1114.713 where: short stacking energy: -467.131 Base-Backbone interact. energy: -2.971 local terms energy: -567.165437 where: bonds (distance) C4'-P energy: -112.722 bonds (distance) P-C4' energy: -137.697 flat angles C4'-P-C4' energy: -127.418 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -120.949 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1613.856619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.856619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.895607 (E_RNA) where: Base-Base interactions energy: -1049.774 where: short stacking energy: -464.679 Base-Backbone interact. energy: 1.515 local terms energy: -577.636595 where: bonds (distance) C4'-P energy: -118.808 bonds (distance) P-C4' energy: -119.995 flat angles C4'-P-C4' energy: -122.554 flat angles P-C4'-P energy: -87.429 tors. eta vs tors. theta energy: -128.851 Dist. restrs. and SS energy: 12.039 (S_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: 54 Temperature: 1.250000 Total energy: -1396.822202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.822202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.038049 (E_RNA) where: Base-Base interactions energy: -862.948 where: short stacking energy: -376.995 Base-Backbone interact. energy: -3.038 local terms energy: -538.052371 where: bonds (distance) C4'-P energy: -112.389 bonds (distance) P-C4' energy: -130.466 flat angles C4'-P-C4' energy: -130.888 flat angles P-C4'-P energy: -66.831 tors. eta vs tors. theta energy: -97.478 Dist. restrs. and SS energy: 7.216 (S_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: 54 Temperature: 1.300000 Total energy: -1295.134049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.134049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.993773 (E_RNA) where: Base-Base interactions energy: -837.191 where: short stacking energy: -330.100 Base-Backbone interact. energy: -0.224 local terms energy: -472.579095 where: bonds (distance) C4'-P energy: -100.900 bonds (distance) P-C4' energy: -130.021 flat angles C4'-P-C4' energy: -116.025 flat angles P-C4'-P energy: -66.629 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 14.860 (S_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: 54 Temperature: 1.350000 Total energy: -1268.557184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.557184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.734592 (E_RNA) where: Base-Base interactions energy: -820.012 where: short stacking energy: -359.355 Base-Backbone interact. energy: -1.388 local terms energy: -465.334711 where: bonds (distance) C4'-P energy: -105.056 bonds (distance) P-C4' energy: -117.366 flat angles C4'-P-C4' energy: -97.107 flat angles P-C4'-P energy: -65.860 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 18.177 (S_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: 55 Temperature: 0.900000 Total energy: -2269.962871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.962871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.065642 (E_RNA) where: Base-Base interactions energy: -1532.541 where: short stacking energy: -667.889 Base-Backbone interact. energy: -1.325 local terms energy: -745.199565 where: bonds (distance) C4'-P energy: -137.887 bonds (distance) P-C4' energy: -148.511 flat angles C4'-P-C4' energy: -152.491 flat angles P-C4'-P energy: -98.113 tors. eta vs tors. theta energy: -208.198 Dist. restrs. and SS energy: 9.103 (S_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: 55 Temperature: 0.950000 Total energy: -2112.409357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.409357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.933829 (E_RNA) where: Base-Base interactions energy: -1425.031 where: short stacking energy: -592.451 Base-Backbone interact. energy: -3.031 local terms energy: -698.872403 where: bonds (distance) C4'-P energy: -137.156 bonds (distance) P-C4' energy: -123.418 flat angles C4'-P-C4' energy: -159.153 flat angles P-C4'-P energy: -99.925 tors. eta vs tors. theta energy: -179.221 Dist. restrs. and SS energy: 14.524 (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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2086.243627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.804672 (E_RNA) where: Base-Base interactions energy: -1384.499 where: short stacking energy: -600.448 Base-Backbone interact. energy: -1.486 local terms energy: -707.820407 where: bonds (distance) C4'-P energy: -134.931 bonds (distance) P-C4' energy: -137.907 flat angles C4'-P-C4' energy: -150.245 flat angles P-C4'-P energy: -93.100 tors. eta vs tors. theta energy: -191.638 Dist. restrs. and SS energy: 7.561 (S_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: 55 Temperature: 1.050000 Total energy: -1939.655555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.655555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.653349 (E_RNA) where: Base-Base interactions energy: -1260.158 where: short stacking energy: -555.264 Base-Backbone interact. energy: -2.792 local terms energy: -684.703398 where: bonds (distance) C4'-P energy: -132.318 bonds (distance) P-C4' energy: -136.567 flat angles C4'-P-C4' energy: -138.581 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -173.828 Dist. restrs. and SS energy: 7.998 (S_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: -1820.080810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.080810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.924070 (E_RNA) where: Base-Base interactions energy: -1190.005 where: short stacking energy: -492.386 Base-Backbone interact. energy: -2.202 local terms energy: -638.716726 where: bonds (distance) C4'-P energy: -136.816 bonds (distance) P-C4' energy: -127.135 flat angles C4'-P-C4' energy: -136.095 flat angles P-C4'-P energy: -92.275 tors. eta vs tors. theta energy: -146.396 Dist. restrs. and SS energy: 10.843 (S_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: -1731.637923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.637923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.081983 (E_RNA) where: Base-Base interactions energy: -1135.735 where: short stacking energy: -470.871 Base-Backbone interact. energy: -2.909 local terms energy: -595.438217 where: bonds (distance) C4'-P energy: -121.774 bonds (distance) P-C4' energy: -126.572 flat angles C4'-P-C4' energy: -139.062 flat angles P-C4'-P energy: -85.766 tors. eta vs tors. theta energy: -122.264 Dist. restrs. and SS energy: 2.444 (S_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: 55 Temperature: 1.200000 Total energy: -1623.590555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.590555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.034429 (E_RNA) where: Base-Base interactions energy: -1093.514 where: short stacking energy: -467.027 Base-Backbone interact. energy: -0.101 local terms energy: -541.419436 where: bonds (distance) C4'-P energy: -104.212 bonds (distance) P-C4' energy: -118.417 flat angles C4'-P-C4' energy: -127.533 flat angles P-C4'-P energy: -66.743 tors. eta vs tors. theta energy: -124.515 Dist. restrs. and SS energy: 11.444 (S_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: 55 Temperature: 1.250000 Total energy: -1406.919984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.919984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.869931 (E_RNA) where: Base-Base interactions energy: -886.559 where: short stacking energy: -395.330 Base-Backbone interact. energy: -5.212 local terms energy: -523.098694 where: bonds (distance) C4'-P energy: -114.393 bonds (distance) P-C4' energy: -122.242 flat angles C4'-P-C4' energy: -112.393 flat angles P-C4'-P energy: -94.858 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: 7.950 (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: 55 Temperature: 1.300000 Total energy: -1356.951678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.951678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.082478 (E_RNA) where: Base-Base interactions energy: -904.997 where: short stacking energy: -394.776 Base-Backbone interact. energy: -2.640 local terms energy: -459.445654 where: bonds (distance) C4'-P energy: -122.893 bonds (distance) P-C4' energy: -104.197 flat angles C4'-P-C4' energy: -113.025 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -89.597 Dist. restrs. and SS energy: 10.131 (S_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: 55 Temperature: 1.350000 Total energy: -1305.773692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.773692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.315305 (E_RNA) where: Base-Base interactions energy: -845.244 where: short stacking energy: -381.856 Base-Backbone interact. energy: 5.434 local terms energy: -475.504620 where: bonds (distance) C4'-P energy: -118.969 bonds (distance) P-C4' energy: -100.968 flat angles C4'-P-C4' energy: -116.683 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -84.470 Dist. restrs. and SS energy: 9.542 (S_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: 56 Temperature: 0.900000 Total energy: -2279.392494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.392494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.884822 (E_RNA) where: Base-Base interactions energy: -1525.284 where: short stacking energy: -685.851 Base-Backbone interact. energy: -2.992 local terms energy: -760.608645 where: bonds (distance) C4'-P energy: -143.143 bonds (distance) P-C4' energy: -151.438 flat angles C4'-P-C4' energy: -147.799 flat angles P-C4'-P energy: -103.343 tors. eta vs tors. theta energy: -214.886 Dist. restrs. and SS energy: 9.492 (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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2124.171287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.171287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.768141 (E_RNA) where: Base-Base interactions energy: -1459.493 where: short stacking energy: -623.765 Base-Backbone interact. energy: -3.220 local terms energy: -675.054977 where: bonds (distance) C4'-P energy: -125.501 bonds (distance) P-C4' energy: -125.481 flat angles C4'-P-C4' energy: -145.177 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -178.203 Dist. restrs. and SS energy: 13.597 (S_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: 56 Temperature: 1.000000 Total energy: -2083.167755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.167755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.860046 (E_RNA) where: Base-Base interactions energy: -1385.006 where: short stacking energy: -607.143 Base-Backbone interact. energy: -8.131 local terms energy: -699.722691 where: bonds (distance) C4'-P energy: -130.573 bonds (distance) P-C4' energy: -132.612 flat angles C4'-P-C4' energy: -139.644 flat angles P-C4'-P energy: -99.800 tors. eta vs tors. theta energy: -197.094 Dist. restrs. and SS energy: 9.692 (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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1984.210856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.210856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.411458 (E_RNA) where: Base-Base interactions energy: -1317.702 where: short stacking energy: -567.626 Base-Backbone interact. energy: 6.373 local terms energy: -680.082767 where: bonds (distance) C4'-P energy: -136.184 bonds (distance) P-C4' energy: -149.146 flat angles C4'-P-C4' energy: -149.918 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -168.763 Dist. restrs. and SS energy: 7.201 (S_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: -1880.997492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.997492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.493902 (E_RNA) where: Base-Base interactions energy: -1242.985 where: short stacking energy: -539.907 Base-Backbone interact. energy: 0.190 local terms energy: -643.698365 where: bonds (distance) C4'-P energy: -111.673 bonds (distance) P-C4' energy: -138.022 flat angles C4'-P-C4' energy: -143.568 flat angles P-C4'-P energy: -83.406 tors. eta vs tors. theta energy: -167.029 Dist. restrs. and SS energy: 5.496 (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: 56 Temperature: 1.150000 Total energy: -1657.489521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.489521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.507446 (E_RNA) where: Base-Base interactions energy: -1082.064 where: short stacking energy: -497.442 Base-Backbone interact. energy: -3.839 local terms energy: -574.603743 where: bonds (distance) C4'-P energy: -110.990 bonds (distance) P-C4' energy: -130.741 flat angles C4'-P-C4' energy: -132.360 flat angles P-C4'-P energy: -77.347 tors. eta vs tors. theta energy: -123.165 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1627.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.386913 (E_RNA) where: Base-Base interactions energy: -1072.012 where: short stacking energy: -443.014 Base-Backbone interact. energy: -0.015 local terms energy: -565.359705 where: bonds (distance) C4'-P energy: -115.716 bonds (distance) P-C4' energy: -112.645 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -116.774 Dist. restrs. and SS energy: 10.083 (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: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1436.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.463181 (E_RNA) where: Base-Base interactions energy: -939.854 where: short stacking energy: -423.703 Base-Backbone interact. energy: 0.652 local terms energy: -504.260401 where: bonds (distance) C4'-P energy: -106.301 bonds (distance) P-C4' energy: -120.663 flat angles C4'-P-C4' energy: -111.365 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -107.891 Dist. restrs. and SS energy: 6.836 (S_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: 56 Temperature: 1.300000 Total energy: -1368.492211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.053290 (E_RNA) where: Base-Base interactions energy: -888.774 where: short stacking energy: -385.399 Base-Backbone interact. energy: -1.252 local terms energy: -486.026997 where: bonds (distance) C4'-P energy: -116.568 bonds (distance) P-C4' energy: -120.701 flat angles C4'-P-C4' energy: -92.421 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: 7.561 (S_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: 56 Temperature: 1.350000 Total energy: -1266.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.979936 (E_RNA) where: Base-Base interactions energy: -813.576 where: short stacking energy: -331.754 Base-Backbone interact. energy: 0.207 local terms energy: -459.610747 where: bonds (distance) C4'-P energy: -96.901 bonds (distance) P-C4' energy: -106.909 flat angles C4'-P-C4' energy: -119.531 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 6.337 (S_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: 57 Temperature: 0.900000 Total energy: -2278.506532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.506532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.540728 (E_RNA) where: Base-Base interactions energy: -1542.432 where: short stacking energy: -686.190 Base-Backbone interact. energy: -6.125 local terms energy: -740.983475 where: bonds (distance) C4'-P energy: -132.668 bonds (distance) P-C4' energy: -136.317 flat angles C4'-P-C4' energy: -151.241 flat angles P-C4'-P energy: -117.982 tors. eta vs tors. theta energy: -202.776 Dist. restrs. and SS energy: 11.034 (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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2113.900581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.900581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.960416 (E_RNA) where: Base-Base interactions energy: -1423.629 where: short stacking energy: -608.955 Base-Backbone interact. energy: -0.549 local terms energy: -700.782605 where: bonds (distance) C4'-P energy: -132.667 bonds (distance) P-C4' energy: -143.872 flat angles C4'-P-C4' energy: -150.080 flat angles P-C4'-P energy: -93.265 tors. eta vs tors. theta energy: -180.899 Dist. restrs. and SS energy: 11.060 (S_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: 57 Temperature: 1.000000 Total energy: -2050.917212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.917212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.484759 (E_RNA) where: Base-Base interactions energy: -1368.692 where: short stacking energy: -599.896 Base-Backbone interact. energy: -1.105 local terms energy: -687.687787 where: bonds (distance) C4'-P energy: -109.397 bonds (distance) P-C4' energy: -138.198 flat angles C4'-P-C4' energy: -152.190 flat angles P-C4'-P energy: -102.942 tors. eta vs tors. theta energy: -184.961 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1956.508884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.508884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.621215 (E_RNA) where: Base-Base interactions energy: -1322.158 where: short stacking energy: -595.848 Base-Backbone interact. energy: 5.365 local terms energy: -646.828287 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -137.327 flat angles C4'-P-C4' energy: -136.521 flat angles P-C4'-P energy: -83.959 tors. eta vs tors. theta energy: -169.682 Dist. restrs. and SS energy: 7.112 (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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1888.904161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.904161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.014173 (E_RNA) where: Base-Base interactions energy: -1287.996 where: short stacking energy: -551.369 Base-Backbone interact. energy: 2.288 local terms energy: -609.306084 where: bonds (distance) C4'-P energy: -131.199 bonds (distance) P-C4' energy: -111.506 flat angles C4'-P-C4' energy: -121.335 flat angles P-C4'-P energy: -86.763 tors. eta vs tors. theta energy: -158.504 Dist. restrs. and SS energy: 6.110 (S_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: -1723.552658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.552658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.075416 (E_RNA) where: Base-Base interactions energy: -1138.262 where: short stacking energy: -477.963 Base-Backbone interact. energy: -3.300 local terms energy: -584.513264 where: bonds (distance) C4'-P energy: -119.517 bonds (distance) P-C4' energy: -134.705 flat angles C4'-P-C4' energy: -109.589 flat angles P-C4'-P energy: -94.608 tors. eta vs tors. theta energy: -126.095 Dist. restrs. and SS energy: 2.523 (S_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: 57 Temperature: 1.200000 Total energy: -1590.085096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.085096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.436724 (E_RNA) where: Base-Base interactions energy: -1012.212 where: short stacking energy: -408.285 Base-Backbone interact. energy: -0.086 local terms energy: -584.138601 where: bonds (distance) C4'-P energy: -127.268 bonds (distance) P-C4' energy: -117.646 flat angles C4'-P-C4' energy: -143.115 flat angles P-C4'-P energy: -88.752 tors. eta vs tors. theta energy: -107.358 Dist. restrs. and SS energy: 6.352 (S_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: 57 Temperature: 1.250000 Total energy: -1423.662903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.662903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.812837 (E_RNA) where: Base-Base interactions energy: -882.658 where: short stacking energy: -356.370 Base-Backbone interact. energy: -0.397 local terms energy: -549.758120 where: bonds (distance) C4'-P energy: -136.571 bonds (distance) P-C4' energy: -128.154 flat angles C4'-P-C4' energy: -122.288 flat angles P-C4'-P energy: -70.633 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: 9.150 (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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1411.865807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.865807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.594252 (E_RNA) where: Base-Base interactions energy: -930.197 where: short stacking energy: -405.962 Base-Backbone interact. energy: -0.580 local terms energy: -488.817722 where: bonds (distance) C4'-P energy: -95.516 bonds (distance) P-C4' energy: -113.655 flat angles C4'-P-C4' energy: -118.907 flat angles P-C4'-P energy: -64.664 tors. eta vs tors. theta energy: -96.076 Dist. restrs. and SS energy: 7.728 (S_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: 57 Temperature: 1.350000 Total energy: -1248.232691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.232691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.801754 (E_RNA) where: Base-Base interactions energy: -812.442 where: short stacking energy: -334.522 Base-Backbone interact. energy: 1.381 local terms energy: -445.740729 where: bonds (distance) C4'-P energy: -97.517 bonds (distance) P-C4' energy: -116.032 flat angles C4'-P-C4' energy: -103.091 flat angles P-C4'-P energy: -66.442 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 8.569 (S_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: 58 Temperature: 0.900000 Total energy: -2279.514717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.514717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.995224 (E_RNA) where: Base-Base interactions energy: -1530.976 where: short stacking energy: -691.889 Base-Backbone interact. energy: -3.757 local terms energy: -753.262360 where: bonds (distance) C4'-P energy: -122.211 bonds (distance) P-C4' energy: -142.846 flat angles C4'-P-C4' energy: -156.638 flat angles P-C4'-P energy: -118.018 tors. eta vs tors. theta energy: -213.550 Dist. restrs. and SS energy: 8.481 (S_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: 58 Temperature: 0.950000 Total energy: -2149.733388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.733388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.883267 (E_RNA) where: Base-Base interactions energy: -1436.911 where: short stacking energy: -580.939 Base-Backbone interact. energy: 0.521 local terms energy: -724.493248 where: bonds (distance) C4'-P energy: -149.921 bonds (distance) P-C4' energy: -147.403 flat angles C4'-P-C4' energy: -162.421 flat angles P-C4'-P energy: -83.709 tors. eta vs tors. theta energy: -181.039 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2113.828133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.828133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.132325 (E_RNA) where: Base-Base interactions energy: -1429.687 where: short stacking energy: -621.633 Base-Backbone interact. energy: -4.617 local terms energy: -685.828987 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -132.037 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -92.506 tors. eta vs tors. theta energy: -190.016 Dist. restrs. and SS energy: 6.304 (S_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: 58 Temperature: 1.050000 Total energy: -1928.616339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.616339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.928184 (E_RNA) where: Base-Base interactions energy: -1292.695 where: short stacking energy: -565.344 Base-Backbone interact. energy: 2.395 local terms energy: -645.627546 where: bonds (distance) C4'-P energy: -136.594 bonds (distance) P-C4' energy: -125.395 flat angles C4'-P-C4' energy: -134.939 flat angles P-C4'-P energy: -95.346 tors. eta vs tors. theta energy: -153.353 Dist. restrs. and SS energy: 7.312 (S_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: 58 Temperature: 1.100000 Total energy: -1873.773125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.773125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.018444 (E_RNA) where: Base-Base interactions energy: -1247.679 where: short stacking energy: -522.547 Base-Backbone interact. energy: 1.507 local terms energy: -633.846255 where: bonds (distance) C4'-P energy: -120.261 bonds (distance) P-C4' energy: -132.504 flat angles C4'-P-C4' energy: -130.294 flat angles P-C4'-P energy: -94.521 tors. eta vs tors. theta energy: -156.267 Dist. restrs. and SS energy: 6.245 (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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1675.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.138157 (E_RNA) where: Base-Base interactions energy: -1086.138 where: short stacking energy: -467.920 Base-Backbone interact. energy: -0.893 local terms energy: -592.107696 where: bonds (distance) C4'-P energy: -115.171 bonds (distance) P-C4' energy: -128.180 flat angles C4'-P-C4' energy: -140.868 flat angles P-C4'-P energy: -84.438 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: 3.646 (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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1589.154900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.154900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.480424 (E_RNA) where: Base-Base interactions energy: -1049.855 where: short stacking energy: -439.715 Base-Backbone interact. energy: -1.659 local terms energy: -549.965502 where: bonds (distance) C4'-P energy: -106.418 bonds (distance) P-C4' energy: -111.115 flat angles C4'-P-C4' energy: -136.367 flat angles P-C4'-P energy: -75.468 tors. eta vs tors. theta energy: -120.597 Dist. restrs. and SS energy: 12.326 (S_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: 58 Temperature: 1.250000 Total energy: -1394.588941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.588941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.671358 (E_RNA) where: Base-Base interactions energy: -896.049 where: short stacking energy: -369.363 Base-Backbone interact. energy: -1.983 local terms energy: -509.639130 where: bonds (distance) C4'-P energy: -113.001 bonds (distance) P-C4' energy: -129.936 flat angles C4'-P-C4' energy: -110.703 flat angles P-C4'-P energy: -71.093 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: 13.082 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1332.396178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.396178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.888396 (E_RNA) where: Base-Base interactions energy: -864.499 where: short stacking energy: -379.010 Base-Backbone interact. energy: 1.694 local terms energy: -480.083682 where: bonds (distance) C4'-P energy: -107.292 bonds (distance) P-C4' energy: -105.646 flat angles C4'-P-C4' energy: -107.030 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: 10.492 (S_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: 58 Temperature: 1.350000 Total energy: -1300.339684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.339684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.240966 (E_RNA) where: Base-Base interactions energy: -841.277 where: short stacking energy: -343.136 Base-Backbone interact. energy: 11.196 local terms energy: -489.159850 where: bonds (distance) C4'-P energy: -105.844 bonds (distance) P-C4' energy: -131.710 flat angles C4'-P-C4' energy: -119.191 flat angles P-C4'-P energy: -60.502 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 18.901 (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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2274.873199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.873199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.726815 (E_RNA) where: Base-Base interactions energy: -1534.233 where: short stacking energy: -656.649 Base-Backbone interact. energy: -5.262 local terms energy: -742.231274 where: bonds (distance) C4'-P energy: -142.694 bonds (distance) P-C4' energy: -130.657 flat angles C4'-P-C4' energy: -156.995 flat angles P-C4'-P energy: -109.292 tors. eta vs tors. theta energy: -202.593 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2131.945116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.945116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.893429 (E_RNA) where: Base-Base interactions energy: -1444.697 where: short stacking energy: -594.964 Base-Backbone interact. energy: -3.015 local terms energy: -695.181378 where: bonds (distance) C4'-P energy: -130.286 bonds (distance) P-C4' energy: -140.004 flat angles C4'-P-C4' energy: -144.727 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -190.347 Dist. restrs. and SS energy: 10.948 (S_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: 59 Temperature: 1.000000 Total energy: -2118.166899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.166899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.018271 (E_RNA) where: Base-Base interactions energy: -1409.502 where: short stacking energy: -645.700 Base-Backbone interact. energy: -5.210 local terms energy: -710.306200 where: bonds (distance) C4'-P energy: -136.763 bonds (distance) P-C4' energy: -131.524 flat angles C4'-P-C4' energy: -150.600 flat angles P-C4'-P energy: -99.220 tors. eta vs tors. theta energy: -192.199 Dist. restrs. and SS energy: 6.851 (S_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: 59 Temperature: 1.050000 Total energy: -1949.827919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.827919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.820532 (E_RNA) where: Base-Base interactions energy: -1284.896 where: short stacking energy: -585.982 Base-Backbone interact. energy: -0.823 local terms energy: -673.101774 where: bonds (distance) C4'-P energy: -142.253 bonds (distance) P-C4' energy: -120.644 flat angles C4'-P-C4' energy: -149.437 flat angles P-C4'-P energy: -88.360 tors. eta vs tors. theta energy: -172.408 Dist. restrs. and SS energy: 8.993 (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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1922.622106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.622106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.415628 (E_RNA) where: Base-Base interactions energy: -1271.615 where: short stacking energy: -524.208 Base-Backbone interact. energy: -3.597 local terms energy: -654.203115 where: bonds (distance) C4'-P energy: -127.804 bonds (distance) P-C4' energy: -122.773 flat angles C4'-P-C4' energy: -146.323 flat angles P-C4'-P energy: -89.372 tors. eta vs tors. theta energy: -167.930 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1680.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.844514 (E_RNA) where: Base-Base interactions energy: -1062.857 where: short stacking energy: -456.160 Base-Backbone interact. energy: 0.122 local terms energy: -621.108909 where: bonds (distance) C4'-P energy: -138.810 bonds (distance) P-C4' energy: -142.811 flat angles C4'-P-C4' energy: -128.164 flat angles P-C4'-P energy: -84.762 tors. eta vs tors. theta energy: -126.562 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1532.087023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.087023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.587833 (E_RNA) where: Base-Base interactions energy: -990.988 where: short stacking energy: -415.464 Base-Backbone interact. energy: -1.247 local terms energy: -555.353339 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -132.461 flat angles C4'-P-C4' energy: -134.140 flat angles P-C4'-P energy: -81.753 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: 15.501 (S_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: 59 Temperature: 1.250000 Total energy: -1387.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.120525 (E_RNA) where: Base-Base interactions energy: -878.774 where: short stacking energy: -397.917 Base-Backbone interact. energy: -2.486 local terms energy: -516.860637 where: bonds (distance) C4'-P energy: -114.432 bonds (distance) P-C4' energy: -120.562 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -75.109 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: 10.521 (S_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: 59 Temperature: 1.300000 Total energy: -1325.215206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.215206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.926653 (E_RNA) where: Base-Base interactions energy: -892.572 where: short stacking energy: -385.674 Base-Backbone interact. energy: -0.707 local terms energy: -439.648126 where: bonds (distance) C4'-P energy: -121.829 bonds (distance) P-C4' energy: -101.422 flat angles C4'-P-C4' energy: -98.172 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 7.711 (S_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: 59 Temperature: 1.350000 Total energy: -1333.020656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.020656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.348978 (E_RNA) where: Base-Base interactions energy: -882.642 where: short stacking energy: -378.087 Base-Backbone interact. energy: -0.437 local terms energy: -468.270862 where: bonds (distance) C4'-P energy: -88.713 bonds (distance) P-C4' energy: -98.856 flat angles C4'-P-C4' energy: -122.048 flat angles P-C4'-P energy: -67.945 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: 18.328 (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: 60 Temperature: 0.900000 Total energy: -2304.842513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.842513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.074699 (E_RNA) where: Base-Base interactions energy: -1572.547 where: short stacking energy: -705.605 Base-Backbone interact. energy: -3.868 local terms energy: -735.660651 where: bonds (distance) C4'-P energy: -117.809 bonds (distance) P-C4' energy: -146.733 flat angles C4'-P-C4' energy: -159.645 flat angles P-C4'-P energy: -99.206 tors. eta vs tors. theta energy: -212.267 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2179.107503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.107503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.357253 (E_RNA) where: Base-Base interactions energy: -1476.793 where: short stacking energy: -645.834 Base-Backbone interact. energy: 1.732 local terms energy: -716.296240 where: bonds (distance) C4'-P energy: -133.679 bonds (distance) P-C4' energy: -138.609 flat angles C4'-P-C4' energy: -155.140 flat angles P-C4'-P energy: -92.814 tors. eta vs tors. theta energy: -196.054 Dist. restrs. and SS energy: 12.250 (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: 60 Temperature: 1.000000 Total energy: -2100.417433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.417433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.079331 (E_RNA) where: Base-Base interactions energy: -1433.888 where: short stacking energy: -610.100 Base-Backbone interact. energy: -4.933 local terms energy: -666.259199 where: bonds (distance) C4'-P energy: -134.489 bonds (distance) P-C4' energy: -127.744 flat angles C4'-P-C4' energy: -147.849 flat angles P-C4'-P energy: -83.659 tors. eta vs tors. theta energy: -172.518 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1981.655990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.655990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.614622 (E_RNA) where: Base-Base interactions energy: -1296.018 where: short stacking energy: -572.817 Base-Backbone interact. energy: 0.889 local terms energy: -694.485362 where: bonds (distance) C4'-P energy: -122.641 bonds (distance) P-C4' energy: -142.396 flat angles C4'-P-C4' energy: -153.048 flat angles P-C4'-P energy: -105.208 tors. eta vs tors. theta energy: -171.193 Dist. restrs. and SS energy: 7.959 (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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1955.824802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.824802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.210213 (E_RNA) where: Base-Base interactions energy: -1316.581 where: short stacking energy: -566.428 Base-Backbone interact. energy: -0.134 local terms energy: -647.495422 where: bonds (distance) C4'-P energy: -117.189 bonds (distance) P-C4' energy: -130.035 flat angles C4'-P-C4' energy: -137.898 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -170.759 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: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1760.673971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.673971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.203679 (E_RNA) where: Base-Base interactions energy: -1157.510 where: short stacking energy: -528.450 Base-Backbone interact. energy: -2.518 local terms energy: -602.175479 where: bonds (distance) C4'-P energy: -110.015 bonds (distance) P-C4' energy: -131.422 flat angles C4'-P-C4' energy: -147.275 flat angles P-C4'-P energy: -70.382 tors. eta vs tors. theta energy: -143.080 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1560.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.125559 (E_RNA) where: Base-Base interactions energy: -1054.018 where: short stacking energy: -447.493 Base-Backbone interact. energy: -2.816 local terms energy: -516.291613 where: bonds (distance) C4'-P energy: -100.814 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -119.964 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -104.676 Dist. restrs. and SS energy: 12.561 (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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1391.677682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.677682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.199131 (E_RNA) where: Base-Base interactions energy: -880.308 where: short stacking energy: -361.547 Base-Backbone interact. energy: 5.410 local terms energy: -525.300427 where: bonds (distance) C4'-P energy: -112.001 bonds (distance) P-C4' energy: -126.442 flat angles C4'-P-C4' energy: -121.827 flat angles P-C4'-P energy: -81.647 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: 8.521 (S_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: 60 Temperature: 1.300000 Total energy: -1334.083850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.083850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.484320 (E_RNA) where: Base-Base interactions energy: -853.375 where: short stacking energy: -366.975 Base-Backbone interact. energy: -0.096 local terms energy: -495.013010 where: bonds (distance) C4'-P energy: -118.753 bonds (distance) P-C4' energy: -96.332 flat angles C4'-P-C4' energy: -123.767 flat angles P-C4'-P energy: -76.079 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 14.400 (S_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: 60 Temperature: 1.350000 Total energy: -1239.574392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.370904 (E_RNA) where: Base-Base interactions energy: -798.692 where: short stacking energy: -327.184 Base-Backbone interact. energy: -2.401 local terms energy: -446.277367 where: bonds (distance) C4'-P energy: -107.963 bonds (distance) P-C4' energy: -123.428 flat angles C4'-P-C4' energy: -101.186 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 7.797 (S_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: -2326.953174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.953174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.643392 (E_RNA) where: Base-Base interactions energy: -1548.598 where: short stacking energy: -707.129 Base-Backbone interact. energy: -8.478 local terms energy: -776.567542 where: bonds (distance) C4'-P energy: -140.149 bonds (distance) P-C4' energy: -144.610 flat angles C4'-P-C4' energy: -169.906 flat angles P-C4'-P energy: -102.740 tors. eta vs tors. theta energy: -219.163 Dist. restrs. and SS energy: 6.690 (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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2160.233626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.233626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.207199 (E_RNA) where: Base-Base interactions energy: -1462.549 where: short stacking energy: -647.054 Base-Backbone interact. energy: -3.453 local terms energy: -701.205340 where: bonds (distance) C4'-P energy: -138.367 bonds (distance) P-C4' energy: -123.476 flat angles C4'-P-C4' energy: -149.724 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -186.602 Dist. restrs. and SS energy: 6.974 (S_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: 61 Temperature: 1.000000 Total energy: -2080.556753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.556753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.703525 (E_RNA) where: Base-Base interactions energy: -1436.610 where: short stacking energy: -599.658 Base-Backbone interact. energy: -2.202 local terms energy: -660.892165 where: bonds (distance) C4'-P energy: -137.802 bonds (distance) P-C4' energy: -124.368 flat angles C4'-P-C4' energy: -148.021 flat angles P-C4'-P energy: -77.709 tors. eta vs tors. theta energy: -172.992 Dist. restrs. and SS energy: 19.147 (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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1958.728026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.728026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.802300 (E_RNA) where: Base-Base interactions energy: -1308.910 where: short stacking energy: -559.479 Base-Backbone interact. energy: -2.106 local terms energy: -652.786270 where: bonds (distance) C4'-P energy: -131.764 bonds (distance) P-C4' energy: -121.700 flat angles C4'-P-C4' energy: -139.287 flat angles P-C4'-P energy: -82.772 tors. eta vs tors. theta energy: -177.264 Dist. restrs. and SS energy: 5.074 (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: 61 Temperature: 1.100000 Total energy: -1938.046118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.046118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.447355 (E_RNA) where: Base-Base interactions energy: -1298.011 where: short stacking energy: -581.448 Base-Backbone interact. energy: -1.239 local terms energy: -649.197915 where: bonds (distance) C4'-P energy: -133.895 bonds (distance) P-C4' energy: -114.870 flat angles C4'-P-C4' energy: -143.872 flat angles P-C4'-P energy: -91.190 tors. eta vs tors. theta energy: -165.372 Dist. restrs. and SS energy: 10.401 (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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1718.158170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.158170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.190810 (E_RNA) where: Base-Base interactions energy: -1142.499 where: short stacking energy: -477.480 Base-Backbone interact. energy: -1.755 local terms energy: -574.936346 where: bonds (distance) C4'-P energy: -111.361 bonds (distance) P-C4' energy: -125.644 flat angles C4'-P-C4' energy: -120.612 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -132.349 Dist. restrs. and SS energy: 1.033 (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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1602.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.382103 (E_RNA) where: Base-Base interactions energy: -1057.693 where: short stacking energy: -446.334 Base-Backbone interact. energy: -3.423 local terms energy: -557.265428 where: bonds (distance) C4'-P energy: -113.993 bonds (distance) P-C4' energy: -121.264 flat angles C4'-P-C4' energy: -113.124 flat angles P-C4'-P energy: -92.549 tors. eta vs tors. theta energy: -116.335 Dist. restrs. and SS energy: 16.345 (S_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: 61 Temperature: 1.250000 Total energy: -1435.803440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.803440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.270120 (E_RNA) where: Base-Base interactions energy: -931.278 where: short stacking energy: -395.992 Base-Backbone interact. energy: -0.272 local terms energy: -513.719647 where: bonds (distance) C4'-P energy: -96.857 bonds (distance) P-C4' energy: -125.593 flat angles C4'-P-C4' energy: -115.096 flat angles P-C4'-P energy: -71.299 tors. eta vs tors. theta energy: -104.875 Dist. restrs. and SS energy: 9.467 (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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1322.718393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.718393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.605764 (E_RNA) where: Base-Base interactions energy: -853.287 where: short stacking energy: -359.906 Base-Backbone interact. energy: 1.393 local terms energy: -477.711745 where: bonds (distance) C4'-P energy: -126.203 bonds (distance) P-C4' energy: -108.983 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -81.059 tors. eta vs tors. theta energy: -73.040 Dist. restrs. and SS energy: 6.887 (S_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: 61 Temperature: 1.350000 Total energy: -1285.657563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.657563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.736827 (E_RNA) where: Base-Base interactions energy: -831.553 where: short stacking energy: -348.694 Base-Backbone interact. energy: 6.389 local terms energy: -471.573171 where: bonds (distance) C4'-P energy: -87.721 bonds (distance) P-C4' energy: -110.716 flat angles C4'-P-C4' energy: -112.815 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -81.858 Dist. restrs. and SS energy: 11.079 (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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2294.622814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.622814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.886217 (E_RNA) where: Base-Base interactions energy: -1549.093 where: short stacking energy: -696.656 Base-Backbone interact. energy: 9.423 local terms energy: -759.215915 where: bonds (distance) C4'-P energy: -149.261 bonds (distance) P-C4' energy: -144.313 flat angles C4'-P-C4' energy: -154.271 flat angles P-C4'-P energy: -101.115 tors. eta vs tors. theta energy: -210.255 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2157.887620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.887620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.164391 (E_RNA) where: Base-Base interactions energy: -1461.114 where: short stacking energy: -662.613 Base-Backbone interact. energy: -1.118 local terms energy: -701.932387 where: bonds (distance) C4'-P energy: -127.387 bonds (distance) P-C4' energy: -140.624 flat angles C4'-P-C4' energy: -152.961 flat angles P-C4'-P energy: -81.268 tors. eta vs tors. theta energy: -199.693 Dist. restrs. and SS energy: 6.277 (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: 62 Temperature: 1.000000 Total energy: -2037.035964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.035964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.966659 (E_RNA) where: Base-Base interactions energy: -1368.208 where: short stacking energy: -552.988 Base-Backbone interact. energy: 1.914 local terms energy: -684.673079 where: bonds (distance) C4'-P energy: -131.882 bonds (distance) P-C4' energy: -132.310 flat angles C4'-P-C4' energy: -142.065 flat angles P-C4'-P energy: -105.188 tors. eta vs tors. theta energy: -173.228 Dist. restrs. and SS energy: 13.931 (S_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: -1980.256455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.256455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.508581 (E_RNA) where: Base-Base interactions energy: -1355.914 where: short stacking energy: -569.372 Base-Backbone interact. energy: -5.540 local terms energy: -626.055216 where: bonds (distance) C4'-P energy: -112.924 bonds (distance) P-C4' energy: -124.800 flat angles C4'-P-C4' energy: -133.322 flat angles P-C4'-P energy: -92.148 tors. eta vs tors. theta energy: -162.861 Dist. restrs. and SS energy: 7.252 (S_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: 62 Temperature: 1.100000 Total energy: -1805.117709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.117709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.094300 (E_RNA) where: Base-Base interactions energy: -1200.779 where: short stacking energy: -537.629 Base-Backbone interact. energy: -1.898 local terms energy: -610.417116 where: bonds (distance) C4'-P energy: -108.137 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -121.921 flat angles P-C4'-P energy: -95.916 tors. eta vs tors. theta energy: -160.569 Dist. restrs. and SS energy: 7.977 (S_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: -1667.378528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.378528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.936340 (E_RNA) where: Base-Base interactions energy: -1069.810 where: short stacking energy: -479.709 Base-Backbone interact. energy: -4.522 local terms energy: -595.604209 where: bonds (distance) C4'-P energy: -125.262 bonds (distance) P-C4' energy: -136.017 flat angles C4'-P-C4' energy: -126.553 flat angles P-C4'-P energy: -84.349 tors. eta vs tors. theta energy: -123.423 Dist. restrs. and SS energy: 2.558 (S_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: 62 Temperature: 1.200000 Total energy: -1521.999893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.038370 (E_RNA) where: Base-Base interactions energy: -1000.691 where: short stacking energy: -428.580 Base-Backbone interact. energy: -5.583 local terms energy: -520.764037 where: bonds (distance) C4'-P energy: -119.182 bonds (distance) P-C4' energy: -116.828 flat angles C4'-P-C4' energy: -135.775 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: 5.038 (S_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: 62 Temperature: 1.250000 Total energy: -1494.163156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.163156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.826108 (E_RNA) where: Base-Base interactions energy: -1006.118 where: short stacking energy: -412.987 Base-Backbone interact. energy: -2.292 local terms energy: -499.415473 where: bonds (distance) C4'-P energy: -93.963 bonds (distance) P-C4' energy: -115.457 flat angles C4'-P-C4' energy: -111.401 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -93.958 Dist. restrs. and SS energy: 13.663 (S_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: 62 Temperature: 1.300000 Total energy: -1337.280257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.280257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.564258 (E_RNA) where: Base-Base interactions energy: -848.358 where: short stacking energy: -350.309 Base-Backbone interact. energy: -3.368 local terms energy: -496.838674 where: bonds (distance) C4'-P energy: -114.911 bonds (distance) P-C4' energy: -112.666 flat angles C4'-P-C4' energy: -130.939 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: 11.284 (S_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: 62 Temperature: 1.350000 Total energy: -1250.831318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.217982 (E_RNA) where: Base-Base interactions energy: -803.414 where: short stacking energy: -351.258 Base-Backbone interact. energy: 2.739 local terms energy: -458.543376 where: bonds (distance) C4'-P energy: -107.233 bonds (distance) P-C4' energy: -100.758 flat angles C4'-P-C4' energy: -109.360 flat angles P-C4'-P energy: -67.583 tors. eta vs tors. theta energy: -73.610 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: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2289.681444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.681444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.118507 (E_RNA) where: Base-Base interactions energy: -1559.774 where: short stacking energy: -686.849 Base-Backbone interact. energy: 1.950 local terms energy: -736.294173 where: bonds (distance) C4'-P energy: -137.887 bonds (distance) P-C4' energy: -123.548 flat angles C4'-P-C4' energy: -147.854 flat angles P-C4'-P energy: -117.303 tors. eta vs tors. theta energy: -209.701 Dist. restrs. and SS energy: 4.437 (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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2201.692659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.692659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.542217 (E_RNA) where: Base-Base interactions energy: -1477.390 where: short stacking energy: -653.236 Base-Backbone interact. energy: -1.110 local terms energy: -729.042203 where: bonds (distance) C4'-P energy: -159.700 bonds (distance) P-C4' energy: -132.331 flat angles C4'-P-C4' energy: -145.013 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -204.098 Dist. restrs. and SS energy: 5.850 (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: 63 Temperature: 1.000000 Total energy: -2092.109687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.109687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.286879 (E_RNA) where: Base-Base interactions energy: -1433.375 where: short stacking energy: -590.339 Base-Backbone interact. energy: -0.236 local terms energy: -676.675255 where: bonds (distance) C4'-P energy: -142.064 bonds (distance) P-C4' energy: -118.601 flat angles C4'-P-C4' energy: -149.513 flat angles P-C4'-P energy: -90.947 tors. eta vs tors. theta energy: -175.551 Dist. restrs. and SS energy: 18.177 (S_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: -1978.448620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.448620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.286030 (E_RNA) where: Base-Base interactions energy: -1330.175 where: short stacking energy: -573.961 Base-Backbone interact. energy: -0.452 local terms energy: -654.659379 where: bonds (distance) C4'-P energy: -128.149 bonds (distance) P-C4' energy: -137.085 flat angles C4'-P-C4' energy: -141.203 flat angles P-C4'-P energy: -83.216 tors. eta vs tors. theta energy: -165.006 Dist. restrs. and SS energy: 6.837 (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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1879.527213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.527213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.062386 (E_RNA) where: Base-Base interactions energy: -1243.510 where: short stacking energy: -542.622 Base-Backbone interact. energy: 4.738 local terms energy: -646.290363 where: bonds (distance) C4'-P energy: -138.582 bonds (distance) P-C4' energy: -125.304 flat angles C4'-P-C4' energy: -137.492 flat angles P-C4'-P energy: -78.195 tors. eta vs tors. theta energy: -166.718 Dist. restrs. and SS energy: 5.535 (S_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: -1733.288461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.390258 (E_RNA) where: Base-Base interactions energy: -1143.569 where: short stacking energy: -477.475 Base-Backbone interact. energy: 1.155 local terms energy: -592.975424 where: bonds (distance) C4'-P energy: -114.431 bonds (distance) P-C4' energy: -125.296 flat angles C4'-P-C4' energy: -127.402 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -139.148 Dist. restrs. and SS energy: 2.102 (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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1524.844788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.844788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.254961 (E_RNA) where: Base-Base interactions energy: -995.731 where: short stacking energy: -444.700 Base-Backbone interact. energy: -1.417 local terms energy: -535.107869 where: bonds (distance) C4'-P energy: -123.551 bonds (distance) P-C4' energy: -103.791 flat angles C4'-P-C4' energy: -127.334 flat angles P-C4'-P energy: -71.700 tors. eta vs tors. theta energy: -108.732 Dist. restrs. and SS energy: 7.410 (S_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: 63 Temperature: 1.250000 Total energy: -1499.178522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.178522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.167616 (E_RNA) where: Base-Base interactions energy: -973.095 where: short stacking energy: -412.539 Base-Backbone interact. energy: 0.104 local terms energy: -538.176548 where: bonds (distance) C4'-P energy: -134.292 bonds (distance) P-C4' energy: -132.538 flat angles C4'-P-C4' energy: -117.520 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 11.989 (S_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: 63 Temperature: 1.300000 Total energy: -1316.061128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.061128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.121418 (E_RNA) where: Base-Base interactions energy: -864.765 where: short stacking energy: -360.583 Base-Backbone interact. energy: -3.243 local terms energy: -461.113690 where: bonds (distance) C4'-P energy: -114.955 bonds (distance) P-C4' energy: -97.887 flat angles C4'-P-C4' energy: -111.381 flat angles P-C4'-P energy: -69.680 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: 13.060 (S_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: 63 Temperature: 1.350000 Total energy: -1289.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.039117 (E_RNA) where: Base-Base interactions energy: -814.599 where: short stacking energy: -354.475 Base-Backbone interact. energy: 5.442 local terms energy: -485.881271 where: bonds (distance) C4'-P energy: -123.402 bonds (distance) P-C4' energy: -122.273 flat angles C4'-P-C4' energy: -108.789 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 5.685 (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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2318.463229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.463229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.787315 (E_RNA) where: Base-Base interactions energy: -1557.099 where: short stacking energy: -715.040 Base-Backbone interact. energy: -0.096 local terms energy: -766.591558 where: bonds (distance) C4'-P energy: -127.961 bonds (distance) P-C4' energy: -141.825 flat angles C4'-P-C4' energy: -159.810 flat angles P-C4'-P energy: -114.510 tors. eta vs tors. theta energy: -222.485 Dist. restrs. and SS energy: 5.324 (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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2210.660037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.660037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.228144 (E_RNA) where: Base-Base interactions energy: -1460.700 where: short stacking energy: -654.835 Base-Backbone interact. energy: -2.360 local terms energy: -754.167682 where: bonds (distance) C4'-P energy: -134.817 bonds (distance) P-C4' energy: -159.225 flat angles C4'-P-C4' energy: -148.900 flat angles P-C4'-P energy: -104.454 tors. eta vs tors. theta energy: -206.772 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2054.300808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.300808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.220002 (E_RNA) where: Base-Base interactions energy: -1395.635 where: short stacking energy: -574.574 Base-Backbone interact. energy: -3.907 local terms energy: -668.677754 where: bonds (distance) C4'-P energy: -132.832 bonds (distance) P-C4' energy: -136.297 flat angles C4'-P-C4' energy: -141.104 flat angles P-C4'-P energy: -82.249 tors. eta vs tors. theta energy: -176.197 Dist. restrs. and SS energy: 13.919 (S_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: -2024.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.169166 (E_RNA) where: Base-Base interactions energy: -1362.298 where: short stacking energy: -602.132 Base-Backbone interact. energy: 0.702 local terms energy: -667.572928 where: bonds (distance) C4'-P energy: -133.632 bonds (distance) P-C4' energy: -129.776 flat angles C4'-P-C4' energy: -136.770 flat angles P-C4'-P energy: -92.657 tors. eta vs tors. theta energy: -174.738 Dist. restrs. and SS energy: 4.425 (S_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: 64 Temperature: 1.100000 Total energy: -1817.806218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.806218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.948511 (E_RNA) where: Base-Base interactions energy: -1213.361 where: short stacking energy: -552.287 Base-Backbone interact. energy: 1.616 local terms energy: -618.203146 where: bonds (distance) C4'-P energy: -120.728 bonds (distance) P-C4' energy: -121.955 flat angles C4'-P-C4' energy: -148.881 flat angles P-C4'-P energy: -77.349 tors. eta vs tors. theta energy: -149.291 Dist. restrs. and SS energy: 12.142 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1710.307553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.307553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.928908 (E_RNA) where: Base-Base interactions energy: -1123.652 where: short stacking energy: -495.790 Base-Backbone interact. energy: -1.596 local terms energy: -587.681206 where: bonds (distance) C4'-P energy: -123.790 bonds (distance) P-C4' energy: -109.526 flat angles C4'-P-C4' energy: -131.147 flat angles P-C4'-P energy: -74.969 tors. eta vs tors. theta energy: -148.249 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1505.730053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.730053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.695291 (E_RNA) where: Base-Base interactions energy: -988.930 where: short stacking energy: -432.193 Base-Backbone interact. energy: -2.696 local terms energy: -518.070039 where: bonds (distance) C4'-P energy: -98.039 bonds (distance) P-C4' energy: -116.529 flat angles C4'-P-C4' energy: -117.597 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -102.088 Dist. restrs. and SS energy: 3.965 (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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1487.211071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.211071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.726264 (E_RNA) where: Base-Base interactions energy: -998.127 where: short stacking energy: -417.268 Base-Backbone interact. energy: 0.591 local terms energy: -510.190206 where: bonds (distance) C4'-P energy: -112.304 bonds (distance) P-C4' energy: -112.157 flat angles C4'-P-C4' energy: -116.529 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -91.794 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1344.270286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.270286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.446702 (E_RNA) where: Base-Base interactions energy: -887.547 where: short stacking energy: -371.286 Base-Backbone interact. energy: -1.658 local terms energy: -471.241928 where: bonds (distance) C4'-P energy: -101.416 bonds (distance) P-C4' energy: -107.791 flat angles C4'-P-C4' energy: -118.015 flat angles P-C4'-P energy: -60.773 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: 16.176 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1246.393692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.393692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.979351 (E_RNA) where: Base-Base interactions energy: -785.691 where: short stacking energy: -292.983 Base-Backbone interact. energy: 3.101 local terms energy: -473.388842 where: bonds (distance) C4'-P energy: -102.843 bonds (distance) P-C4' energy: -124.654 flat angles C4'-P-C4' energy: -114.248 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -68.165 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2325.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.041202 (E_RNA) where: Base-Base interactions energy: -1551.496 where: short stacking energy: -701.897 Base-Backbone interact. energy: 0.957 local terms energy: -779.502842 where: bonds (distance) C4'-P energy: -156.817 bonds (distance) P-C4' energy: -150.429 flat angles C4'-P-C4' energy: -138.779 flat angles P-C4'-P energy: -118.709 tors. eta vs tors. theta energy: -214.769 Dist. restrs. and SS energy: 4.924 (S_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: -2212.835529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.835529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.936518 (E_RNA) where: Base-Base interactions energy: -1487.112 where: short stacking energy: -639.152 Base-Backbone interact. energy: -2.582 local terms energy: -730.242605 where: bonds (distance) C4'-P energy: -150.079 bonds (distance) P-C4' energy: -132.165 flat angles C4'-P-C4' energy: -154.344 flat angles P-C4'-P energy: -96.659 tors. eta vs tors. theta energy: -196.997 Dist. restrs. and SS energy: 7.101 (S_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: 65 Temperature: 1.000000 Total energy: -2061.237001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.806339 (E_RNA) where: Base-Base interactions energy: -1402.501 where: short stacking energy: -565.851 Base-Backbone interact. energy: -4.254 local terms energy: -669.051281 where: bonds (distance) C4'-P energy: -128.540 bonds (distance) P-C4' energy: -133.380 flat angles C4'-P-C4' energy: -132.382 flat angles P-C4'-P energy: -108.617 tors. eta vs tors. theta energy: -166.132 Dist. restrs. and SS energy: 14.569 (S_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: -2013.738398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.738398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.967877 (E_RNA) where: Base-Base interactions energy: -1397.871 where: short stacking energy: -606.039 Base-Backbone interact. energy: 0.271 local terms energy: -622.366968 where: bonds (distance) C4'-P energy: -115.901 bonds (distance) P-C4' energy: -110.910 flat angles C4'-P-C4' energy: -130.522 flat angles P-C4'-P energy: -84.129 tors. eta vs tors. theta energy: -180.905 Dist. restrs. and SS energy: 6.229 (S_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: 65 Temperature: 1.100000 Total energy: -1814.511397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.511397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.376126 (E_RNA) where: Base-Base interactions energy: -1194.570 where: short stacking energy: -506.121 Base-Backbone interact. energy: 1.060 local terms energy: -627.865865 where: bonds (distance) C4'-P energy: -135.416 bonds (distance) P-C4' energy: -137.950 flat angles C4'-P-C4' energy: -131.419 flat angles P-C4'-P energy: -95.193 tors. eta vs tors. theta energy: -127.888 Dist. restrs. and SS energy: 6.865 (S_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: -1711.601552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.601552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.424644 (E_RNA) where: Base-Base interactions energy: -1160.967 where: short stacking energy: -482.572 Base-Backbone interact. energy: -3.663 local terms energy: -549.795147 where: bonds (distance) C4'-P energy: -116.781 bonds (distance) P-C4' energy: -110.769 flat angles C4'-P-C4' energy: -116.681 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -132.302 Dist. restrs. and SS energy: 2.823 (S_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: 65 Temperature: 1.200000 Total energy: -1472.907627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.907627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.002130 (E_RNA) where: Base-Base interactions energy: -932.140 where: short stacking energy: -418.198 Base-Backbone interact. energy: 0.030 local terms energy: -548.892844 where: bonds (distance) C4'-P energy: -114.480 bonds (distance) P-C4' energy: -125.845 flat angles C4'-P-C4' energy: -121.475 flat angles P-C4'-P energy: -63.486 tors. eta vs tors. theta energy: -123.608 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1391.652440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.652440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.570516 (E_RNA) where: Base-Base interactions energy: -887.191 where: short stacking energy: -372.152 Base-Backbone interact. energy: -0.393 local terms energy: -522.986739 where: bonds (distance) C4'-P energy: -131.245 bonds (distance) P-C4' energy: -125.912 flat angles C4'-P-C4' energy: -111.986 flat angles P-C4'-P energy: -74.673 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: 18.918 (S_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: 65 Temperature: 1.300000 Total energy: -1333.000621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.000621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.882719 (E_RNA) where: Base-Base interactions energy: -856.003 where: short stacking energy: -386.364 Base-Backbone interact. energy: 0.149 local terms energy: -491.028348 where: bonds (distance) C4'-P energy: -116.628 bonds (distance) P-C4' energy: -118.221 flat angles C4'-P-C4' energy: -99.404 flat angles P-C4'-P energy: -66.137 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: 13.882 (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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1338.752792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.752792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.819252 (E_RNA) where: Base-Base interactions energy: -828.202 where: short stacking energy: -362.661 Base-Backbone interact. energy: 0.874 local terms energy: -520.491140 where: bonds (distance) C4'-P energy: -95.535 bonds (distance) P-C4' energy: -129.884 flat angles C4'-P-C4' energy: -130.005 flat angles P-C4'-P energy: -84.473 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: 9.066 (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: 66 Temperature: 0.900000 Total energy: -2310.678585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.678585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.779663 (E_RNA) where: Base-Base interactions energy: -1547.339 where: short stacking energy: -692.491 Base-Backbone interact. energy: -1.782 local terms energy: -766.658764 where: bonds (distance) C4'-P energy: -140.548 bonds (distance) P-C4' energy: -140.674 flat angles C4'-P-C4' energy: -152.934 flat angles P-C4'-P energy: -113.288 tors. eta vs tors. theta energy: -219.215 Dist. restrs. and SS energy: 5.101 (S_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: -2200.014302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.242798 (E_RNA) where: Base-Base interactions energy: -1470.707 where: short stacking energy: -642.661 Base-Backbone interact. energy: -4.874 local terms energy: -730.661718 where: bonds (distance) C4'-P energy: -137.868 bonds (distance) P-C4' energy: -126.557 flat angles C4'-P-C4' energy: -158.805 flat angles P-C4'-P energy: -114.037 tors. eta vs tors. theta energy: -193.394 Dist. restrs. and SS energy: 6.228 (S_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: 66 Temperature: 1.000000 Total energy: -2063.460972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.460972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.075899 (E_RNA) where: Base-Base interactions energy: -1417.490 where: short stacking energy: -611.041 Base-Backbone interact. energy: 2.595 local terms energy: -654.180187 where: bonds (distance) C4'-P energy: -120.953 bonds (distance) P-C4' energy: -134.768 flat angles C4'-P-C4' energy: -141.562 flat angles P-C4'-P energy: -92.486 tors. eta vs tors. theta energy: -164.412 Dist. restrs. and SS energy: 5.615 (S_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: 66 Temperature: 1.050000 Total energy: -1985.985930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.985930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.985161 (E_RNA) where: Base-Base interactions energy: -1366.214 where: short stacking energy: -560.987 Base-Backbone interact. energy: -0.127 local terms energy: -636.644616 where: bonds (distance) C4'-P energy: -115.017 bonds (distance) P-C4' energy: -124.784 flat angles C4'-P-C4' energy: -142.959 flat angles P-C4'-P energy: -79.768 tors. eta vs tors. theta energy: -174.116 Dist. restrs. and SS energy: 16.999 (S_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: 66 Temperature: 1.100000 Total energy: -1825.187952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.363346 (E_RNA) where: Base-Base interactions energy: -1221.086 where: short stacking energy: -537.214 Base-Backbone interact. energy: 0.391 local terms energy: -613.667789 where: bonds (distance) C4'-P energy: -98.843 bonds (distance) P-C4' energy: -139.613 flat angles C4'-P-C4' energy: -135.877 flat angles P-C4'-P energy: -93.767 tors. eta vs tors. theta energy: -145.569 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1717.456985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.456985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.642777 (E_RNA) where: Base-Base interactions energy: -1134.700 where: short stacking energy: -483.656 Base-Backbone interact. energy: 4.277 local terms energy: -589.220543 where: bonds (distance) C4'-P energy: -125.369 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -132.485 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -127.524 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1545.955284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.955284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.514602 (E_RNA) where: Base-Base interactions energy: -1014.935 where: short stacking energy: -444.756 Base-Backbone interact. energy: 0.389 local terms energy: -539.968843 where: bonds (distance) C4'-P energy: -105.278 bonds (distance) P-C4' energy: -124.756 flat angles C4'-P-C4' energy: -111.117 flat angles P-C4'-P energy: -88.730 tors. eta vs tors. theta energy: -110.088 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1437.387332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.387332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.357722 (E_RNA) where: Base-Base interactions energy: -912.967 where: short stacking energy: -408.299 Base-Backbone interact. energy: -1.299 local terms energy: -530.092345 where: bonds (distance) C4'-P energy: -106.207 bonds (distance) P-C4' energy: -129.987 flat angles C4'-P-C4' energy: -123.816 flat angles P-C4'-P energy: -73.499 tors. eta vs tors. theta energy: -96.584 Dist. restrs. and SS energy: 6.970 (S_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: 66 Temperature: 1.300000 Total energy: -1305.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.491346 (E_RNA) where: Base-Base interactions energy: -820.617 where: short stacking energy: -372.254 Base-Backbone interact. energy: 7.998 local terms energy: -512.872624 where: bonds (distance) C4'-P energy: -107.786 bonds (distance) P-C4' energy: -123.443 flat angles C4'-P-C4' energy: -118.439 flat angles P-C4'-P energy: -80.320 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: 20.253 (S_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: 66 Temperature: 1.350000 Total energy: -1307.721178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.721178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.447093 (E_RNA) where: Base-Base interactions energy: -861.003 where: short stacking energy: -353.212 Base-Backbone interact. energy: -2.790 local terms energy: -451.654645 where: bonds (distance) C4'-P energy: -98.223 bonds (distance) P-C4' energy: -104.458 flat angles C4'-P-C4' energy: -123.486 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 7.726 (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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2345.611721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.611721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.874601 (E_RNA) where: Base-Base interactions energy: -1600.300 where: short stacking energy: -714.724 Base-Backbone interact. energy: -3.865 local terms energy: -745.709243 where: bonds (distance) C4'-P energy: -131.709 bonds (distance) P-C4' energy: -128.959 flat angles C4'-P-C4' energy: -163.597 flat angles P-C4'-P energy: -106.485 tors. eta vs tors. theta energy: -214.959 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2162.994570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.994570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.190487 (E_RNA) where: Base-Base interactions energy: -1461.263 where: short stacking energy: -634.051 Base-Backbone interact. energy: -5.634 local terms energy: -705.294118 where: bonds (distance) C4'-P energy: -131.672 bonds (distance) P-C4' energy: -148.444 flat angles C4'-P-C4' energy: -148.170 flat angles P-C4'-P energy: -93.410 tors. eta vs tors. theta energy: -183.599 Dist. restrs. and SS energy: 9.196 (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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2102.750512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.750512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.975298 (E_RNA) where: Base-Base interactions energy: -1402.378 where: short stacking energy: -622.419 Base-Backbone interact. energy: -1.735 local terms energy: -701.861803 where: bonds (distance) C4'-P energy: -137.972 bonds (distance) P-C4' energy: -130.897 flat angles C4'-P-C4' energy: -148.373 flat angles P-C4'-P energy: -106.029 tors. eta vs tors. theta energy: -178.591 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1906.886643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.886643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.171861 (E_RNA) where: Base-Base interactions energy: -1293.564 where: short stacking energy: -542.863 Base-Backbone interact. energy: -2.492 local terms energy: -625.116246 where: bonds (distance) C4'-P energy: -124.908 bonds (distance) P-C4' energy: -111.101 flat angles C4'-P-C4' energy: -139.103 flat angles P-C4'-P energy: -89.622 tors. eta vs tors. theta energy: -160.381 Dist. restrs. and SS energy: 14.285 (S_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: 67 Temperature: 1.100000 Total energy: -1764.453386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.950864 (E_RNA) where: Base-Base interactions energy: -1163.121 where: short stacking energy: -507.167 Base-Backbone interact. energy: -1.665 local terms energy: -606.164366 where: bonds (distance) C4'-P energy: -115.979 bonds (distance) P-C4' energy: -128.164 flat angles C4'-P-C4' energy: -139.838 flat angles P-C4'-P energy: -84.261 tors. eta vs tors. theta energy: -137.924 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: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1734.749702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.534695 (E_RNA) where: Base-Base interactions energy: -1122.147 where: short stacking energy: -457.839 Base-Backbone interact. energy: -3.805 local terms energy: -611.582664 where: bonds (distance) C4'-P energy: -120.483 bonds (distance) P-C4' energy: -126.741 flat angles C4'-P-C4' energy: -123.768 flat angles P-C4'-P energy: -100.489 tors. eta vs tors. theta energy: -140.102 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1559.113802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.113802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.585545 (E_RNA) where: Base-Base interactions energy: -1034.555 where: short stacking energy: -443.499 Base-Backbone interact. energy: 1.599 local terms energy: -533.629851 where: bonds (distance) C4'-P energy: -131.248 bonds (distance) P-C4' energy: -126.141 flat angles C4'-P-C4' energy: -113.903 flat angles P-C4'-P energy: -68.694 tors. eta vs tors. theta energy: -93.643 Dist. restrs. and SS energy: 7.472 (S_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: 67 Temperature: 1.250000 Total energy: -1356.241115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.241115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.844480 (E_RNA) where: Base-Base interactions energy: -870.612 where: short stacking energy: -349.347 Base-Backbone interact. energy: -1.917 local terms energy: -501.315418 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -104.641 flat angles C4'-P-C4' energy: -126.318 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 17.603 (S_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: 67 Temperature: 1.300000 Total energy: -1389.855636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.855636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.416221 (E_RNA) where: Base-Base interactions energy: -895.822 where: short stacking energy: -371.503 Base-Backbone interact. energy: -1.200 local terms energy: -500.393346 where: bonds (distance) C4'-P energy: -116.798 bonds (distance) P-C4' energy: -112.115 flat angles C4'-P-C4' energy: -112.847 flat angles P-C4'-P energy: -71.999 tors. eta vs tors. theta energy: -86.635 Dist. restrs. and SS energy: 7.561 (S_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: 67 Temperature: 1.350000 Total energy: -1349.829687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.829687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.971543 (E_RNA) where: Base-Base interactions energy: -861.209 where: short stacking energy: -352.189 Base-Backbone interact. energy: 2.208 local terms energy: -503.970008 where: bonds (distance) C4'-P energy: -119.850 bonds (distance) P-C4' energy: -132.697 flat angles C4'-P-C4' energy: -109.428 flat angles P-C4'-P energy: -65.108 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 13.142 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2332.368162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.368162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.890188 (E_RNA) where: Base-Base interactions energy: -1571.954 where: short stacking energy: -702.389 Base-Backbone interact. energy: -5.729 local terms energy: -760.207045 where: bonds (distance) C4'-P energy: -130.136 bonds (distance) P-C4' energy: -136.714 flat angles C4'-P-C4' energy: -163.355 flat angles P-C4'-P energy: -107.265 tors. eta vs tors. theta energy: -222.737 Dist. restrs. and SS energy: 5.522 (S_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: -2204.938272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.938272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.699684 (E_RNA) where: Base-Base interactions energy: -1479.987 where: short stacking energy: -624.032 Base-Backbone interact. energy: -3.911 local terms energy: -726.801491 where: bonds (distance) C4'-P energy: -137.739 bonds (distance) P-C4' energy: -143.484 flat angles C4'-P-C4' energy: -147.427 flat angles P-C4'-P energy: -103.057 tors. eta vs tors. theta energy: -195.094 Dist. restrs. and SS energy: 5.761 (S_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: 68 Temperature: 1.000000 Total energy: -2108.386038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.386038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.056926 (E_RNA) where: Base-Base interactions energy: -1420.291 where: short stacking energy: -607.687 Base-Backbone interact. energy: -2.354 local terms energy: -694.411552 where: bonds (distance) C4'-P energy: -133.297 bonds (distance) P-C4' energy: -126.886 flat angles C4'-P-C4' energy: -137.786 flat angles P-C4'-P energy: -103.838 tors. eta vs tors. theta energy: -192.605 Dist. restrs. and SS energy: 8.671 (S_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: 68 Temperature: 1.050000 Total energy: -1942.599216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.599216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.155822 (E_RNA) where: Base-Base interactions energy: -1332.803 where: short stacking energy: -533.799 Base-Backbone interact. energy: 0.331 local terms energy: -626.683667 where: bonds (distance) C4'-P energy: -129.687 bonds (distance) P-C4' energy: -117.369 flat angles C4'-P-C4' energy: -144.391 flat angles P-C4'-P energy: -90.922 tors. eta vs tors. theta energy: -144.315 Dist. restrs. and SS energy: 16.557 (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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1792.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.532267 (E_RNA) where: Base-Base interactions energy: -1181.136 where: short stacking energy: -517.312 Base-Backbone interact. energy: 0.751 local terms energy: -614.147982 where: bonds (distance) C4'-P energy: -120.765 bonds (distance) P-C4' energy: -137.796 flat angles C4'-P-C4' energy: -144.251 flat angles P-C4'-P energy: -82.607 tors. eta vs tors. theta energy: -128.729 Dist. restrs. and SS energy: 1.608 (S_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: 68 Temperature: 1.150000 Total energy: -1714.305994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.305994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.429673 (E_RNA) where: Base-Base interactions energy: -1129.260 where: short stacking energy: -507.666 Base-Backbone interact. energy: 1.191 local terms energy: -593.360728 where: bonds (distance) C4'-P energy: -129.790 bonds (distance) P-C4' energy: -133.521 flat angles C4'-P-C4' energy: -125.108 flat angles P-C4'-P energy: -70.198 tors. eta vs tors. theta energy: -134.744 Dist. restrs. and SS energy: 7.124 (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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1566.341824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.341824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.595587 (E_RNA) where: Base-Base interactions energy: -1012.667 where: short stacking energy: -407.583 Base-Backbone interact. energy: 1.703 local terms energy: -567.631783 where: bonds (distance) C4'-P energy: -128.328 bonds (distance) P-C4' energy: -126.892 flat angles C4'-P-C4' energy: -121.377 flat angles P-C4'-P energy: -75.649 tors. eta vs tors. theta energy: -115.386 Dist. restrs. and SS energy: 12.254 (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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1389.726891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.726891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.275972 (E_RNA) where: Base-Base interactions energy: -902.957 where: short stacking energy: -392.077 Base-Backbone interact. energy: -2.202 local terms energy: -499.116893 where: bonds (distance) C4'-P energy: -99.092 bonds (distance) P-C4' energy: -112.546 flat angles C4'-P-C4' energy: -130.938 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -96.832 Dist. restrs. and SS energy: 14.549 (S_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: 68 Temperature: 1.300000 Total energy: -1353.748298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.748298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.485805 (E_RNA) where: Base-Base interactions energy: -870.874 where: short stacking energy: -375.071 Base-Backbone interact. energy: -2.160 local terms energy: -489.452161 where: bonds (distance) C4'-P energy: -83.840 bonds (distance) P-C4' energy: -108.474 flat angles C4'-P-C4' energy: -120.449 flat angles P-C4'-P energy: -81.107 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 8.738 (S_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: -1335.021268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.021268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.664677 (E_RNA) where: Base-Base interactions energy: -890.300 where: short stacking energy: -381.010 Base-Backbone interact. energy: -2.099 local terms energy: -448.265451 where: bonds (distance) C4'-P energy: -106.281 bonds (distance) P-C4' energy: -115.462 flat angles C4'-P-C4' energy: -105.290 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -76.282 Dist. restrs. and SS energy: 5.643 (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: 69 Temperature: 0.900000 Total energy: -2339.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.778580 (E_RNA) where: Base-Base interactions energy: -1568.524 where: short stacking energy: -699.264 Base-Backbone interact. energy: -3.767 local terms energy: -773.487608 where: bonds (distance) C4'-P energy: -133.129 bonds (distance) P-C4' energy: -148.722 flat angles C4'-P-C4' energy: -162.555 flat angles P-C4'-P energy: -110.774 tors. eta vs tors. theta energy: -218.307 Dist. restrs. and SS energy: 5.953 (S_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: -2184.728136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.728136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.336408 (E_RNA) where: Base-Base interactions energy: -1478.697 where: short stacking energy: -639.055 Base-Backbone interact. energy: -1.987 local terms energy: -711.652416 where: bonds (distance) C4'-P energy: -119.060 bonds (distance) P-C4' energy: -134.008 flat angles C4'-P-C4' energy: -156.738 flat angles P-C4'-P energy: -98.735 tors. eta vs tors. theta energy: -203.111 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2114.401611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.401611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.656538 (E_RNA) where: Base-Base interactions energy: -1403.906 where: short stacking energy: -584.307 Base-Backbone interact. energy: -4.509 local terms energy: -709.241215 where: bonds (distance) C4'-P energy: -124.385 bonds (distance) P-C4' energy: -145.241 flat angles C4'-P-C4' energy: -155.956 flat angles P-C4'-P energy: -106.660 tors. eta vs tors. theta energy: -177.000 Dist. restrs. and SS energy: 3.255 (S_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: 69 Temperature: 1.050000 Total energy: -1938.136147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.136147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.820424 (E_RNA) where: Base-Base interactions energy: -1311.920 where: short stacking energy: -522.060 Base-Backbone interact. energy: -1.040 local terms energy: -638.860511 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -131.317 flat angles C4'-P-C4' energy: -146.324 flat angles P-C4'-P energy: -82.310 tors. eta vs tors. theta energy: -148.831 Dist. restrs. and SS energy: 13.684 (S_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: 69 Temperature: 1.100000 Total energy: -1783.913542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.913542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.246715 (E_RNA) where: Base-Base interactions energy: -1150.273 where: short stacking energy: -548.223 Base-Backbone interact. energy: -0.831 local terms energy: -635.143131 where: bonds (distance) C4'-P energy: -118.087 bonds (distance) P-C4' energy: -129.997 flat angles C4'-P-C4' energy: -125.794 flat angles P-C4'-P energy: -106.452 tors. eta vs tors. theta energy: -154.813 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1723.556608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.556608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.101495 (E_RNA) where: Base-Base interactions energy: -1090.981 where: short stacking energy: -506.443 Base-Backbone interact. energy: -3.200 local terms energy: -633.920198 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -127.747 flat angles C4'-P-C4' energy: -153.718 flat angles P-C4'-P energy: -94.438 tors. eta vs tors. theta energy: -138.971 Dist. restrs. and SS energy: 4.545 (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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1557.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.636849 (E_RNA) where: Base-Base interactions energy: -1018.563 where: short stacking energy: -425.602 Base-Backbone interact. energy: -2.762 local terms energy: -544.311161 where: bonds (distance) C4'-P energy: -121.461 bonds (distance) P-C4' energy: -114.327 flat angles C4'-P-C4' energy: -118.874 flat angles P-C4'-P energy: -67.193 tors. eta vs tors. theta energy: -122.455 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1432.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.802412 (E_RNA) where: Base-Base interactions energy: -897.448 where: short stacking energy: -420.907 Base-Backbone interact. energy: -0.802 local terms energy: -549.552654 where: bonds (distance) C4'-P energy: -108.923 bonds (distance) P-C4' energy: -127.567 flat angles C4'-P-C4' energy: -121.907 flat angles P-C4'-P energy: -85.030 tors. eta vs tors. theta energy: -106.125 Dist. restrs. and SS energy: 15.006 (S_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: 69 Temperature: 1.300000 Total energy: -1340.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.806688 (E_RNA) where: Base-Base interactions energy: -880.039 where: short stacking energy: -381.727 Base-Backbone interact. energy: 1.700 local terms energy: -473.467644 where: bonds (distance) C4'-P energy: -134.328 bonds (distance) P-C4' energy: -105.884 flat angles C4'-P-C4' energy: -97.795 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 11.090 (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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1276.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.173268 (E_RNA) where: Base-Base interactions energy: -813.492 where: short stacking energy: -357.140 Base-Backbone interact. energy: -1.071 local terms energy: -473.609282 where: bonds (distance) C4'-P energy: -95.716 bonds (distance) P-C4' energy: -114.743 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -64.903 tors. eta vs tors. theta energy: -96.135 Dist. restrs. and SS energy: 12.077 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2348.579935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.559095 (E_RNA) where: Base-Base interactions energy: -1591.032 where: short stacking energy: -713.115 Base-Backbone interact. energy: -3.685 local terms energy: -757.841692 where: bonds (distance) C4'-P energy: -135.856 bonds (distance) P-C4' energy: -143.364 flat angles C4'-P-C4' energy: -147.898 flat angles P-C4'-P energy: -106.782 tors. eta vs tors. theta energy: -223.942 Dist. restrs. and SS energy: 3.979 (S_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: -2162.663503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.663503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.977819 (E_RNA) where: Base-Base interactions energy: -1450.043 where: short stacking energy: -649.328 Base-Backbone interact. energy: 0.122 local terms energy: -720.056918 where: bonds (distance) C4'-P energy: -133.631 bonds (distance) P-C4' energy: -132.724 flat angles C4'-P-C4' energy: -153.224 flat angles P-C4'-P energy: -103.434 tors. eta vs tors. theta energy: -197.044 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2078.936586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.936586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.437241 (E_RNA) where: Base-Base interactions energy: -1383.633 where: short stacking energy: -627.547 Base-Backbone interact. energy: -0.667 local terms energy: -696.137366 where: bonds (distance) C4'-P energy: -134.100 bonds (distance) P-C4' energy: -142.944 flat angles C4'-P-C4' energy: -148.662 flat angles P-C4'-P energy: -89.237 tors. eta vs tors. theta energy: -181.195 Dist. restrs. and SS energy: 1.501 (S_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: 70 Temperature: 1.050000 Total energy: -1919.486942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.486942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.826821 (E_RNA) where: Base-Base interactions energy: -1276.237 where: short stacking energy: -534.491 Base-Backbone interact. energy: -3.782 local terms energy: -651.807755 where: bonds (distance) C4'-P energy: -126.409 bonds (distance) P-C4' energy: -133.707 flat angles C4'-P-C4' energy: -148.161 flat angles P-C4'-P energy: -81.439 tors. eta vs tors. theta energy: -162.091 Dist. restrs. and SS energy: 12.340 (S_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: 70 Temperature: 1.100000 Total energy: -1783.604674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.604674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.769699 (E_RNA) where: Base-Base interactions energy: -1168.181 where: short stacking energy: -510.390 Base-Backbone interact. energy: 2.062 local terms energy: -618.651527 where: bonds (distance) C4'-P energy: -130.791 bonds (distance) P-C4' energy: -131.356 flat angles C4'-P-C4' energy: -130.403 flat angles P-C4'-P energy: -87.344 tors. eta vs tors. theta energy: -138.758 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1687.969772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.969772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.838432 (E_RNA) where: Base-Base interactions energy: -1070.711 where: short stacking energy: -456.640 Base-Backbone interact. energy: -1.363 local terms energy: -622.764376 where: bonds (distance) C4'-P energy: -130.695 bonds (distance) P-C4' energy: -131.196 flat angles C4'-P-C4' energy: -140.938 flat angles P-C4'-P energy: -104.732 tors. eta vs tors. theta energy: -115.203 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: 70 Temperature: 1.200000 Total energy: -1542.543218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.543218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.229707 (E_RNA) where: Base-Base interactions energy: -1023.499 where: short stacking energy: -438.029 Base-Backbone interact. energy: -0.236 local terms energy: -528.494573 where: bonds (distance) C4'-P energy: -86.637 bonds (distance) P-C4' energy: -116.305 flat angles C4'-P-C4' energy: -128.757 flat angles P-C4'-P energy: -94.025 tors. eta vs tors. theta energy: -102.771 Dist. restrs. and SS energy: 9.686 (S_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: 70 Temperature: 1.250000 Total energy: -1353.808318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.979128 (E_RNA) where: Base-Base interactions energy: -886.944 where: short stacking energy: -365.764 Base-Backbone interact. energy: -0.637 local terms energy: -480.398655 where: bonds (distance) C4'-P energy: -106.303 bonds (distance) P-C4' energy: -111.932 flat angles C4'-P-C4' energy: -123.484 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 14.171 (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: 70 Temperature: 1.300000 Total energy: -1412.781428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.781428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.218530 (E_RNA) where: Base-Base interactions energy: -924.589 where: short stacking energy: -385.561 Base-Backbone interact. energy: -8.525 local terms energy: -485.105275 where: bonds (distance) C4'-P energy: -111.912 bonds (distance) P-C4' energy: -119.647 flat angles C4'-P-C4' energy: -89.960 flat angles P-C4'-P energy: -73.755 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: 5.437 (S_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: -1276.918056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.918056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.782697 (E_RNA) where: Base-Base interactions energy: -830.585 where: short stacking energy: -362.593 Base-Backbone interact. energy: -2.310 local terms energy: -455.887938 where: bonds (distance) C4'-P energy: -102.370 bonds (distance) P-C4' energy: -99.073 flat angles C4'-P-C4' energy: -99.736 flat angles P-C4'-P energy: -69.872 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 11.865 (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: 71 Temperature: 0.900000 Total energy: -2331.414541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.414541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.428310 (E_RNA) where: Base-Base interactions energy: -1559.140 where: short stacking energy: -697.445 Base-Backbone interact. energy: -5.760 local terms energy: -771.528338 where: bonds (distance) C4'-P energy: -140.329 bonds (distance) P-C4' energy: -135.840 flat angles C4'-P-C4' energy: -171.603 flat angles P-C4'-P energy: -109.134 tors. eta vs tors. theta energy: -214.622 Dist. restrs. and SS energy: 5.014 (S_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: -2207.292619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.292619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.049526 (E_RNA) where: Base-Base interactions energy: -1474.557 where: short stacking energy: -659.638 Base-Backbone interact. energy: -4.293 local terms energy: -736.200328 where: bonds (distance) C4'-P energy: -139.817 bonds (distance) P-C4' energy: -150.875 flat angles C4'-P-C4' energy: -146.490 flat angles P-C4'-P energy: -102.457 tors. eta vs tors. theta energy: -196.561 Dist. restrs. and SS energy: 7.757 (S_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: 71 Temperature: 1.000000 Total energy: -2084.683820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.683820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.497207 (E_RNA) where: Base-Base interactions energy: -1379.792 where: short stacking energy: -608.387 Base-Backbone interact. energy: -2.841 local terms energy: -707.864257 where: bonds (distance) C4'-P energy: -127.962 bonds (distance) P-C4' energy: -135.369 flat angles C4'-P-C4' energy: -150.470 flat angles P-C4'-P energy: -100.629 tors. eta vs tors. theta energy: -193.434 Dist. restrs. and SS energy: 5.813 (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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1934.625718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.625718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.363462 (E_RNA) where: Base-Base interactions energy: -1305.030 where: short stacking energy: -550.745 Base-Backbone interact. energy: -1.897 local terms energy: -645.436989 where: bonds (distance) C4'-P energy: -115.874 bonds (distance) P-C4' energy: -139.899 flat angles C4'-P-C4' energy: -142.469 flat angles P-C4'-P energy: -82.658 tors. eta vs tors. theta energy: -164.538 Dist. restrs. and SS energy: 17.738 (S_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: 71 Temperature: 1.100000 Total energy: -1784.197161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.197161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.695335 (E_RNA) where: Base-Base interactions energy: -1165.711 where: short stacking energy: -502.817 Base-Backbone interact. energy: 0.036 local terms energy: -620.020617 where: bonds (distance) C4'-P energy: -118.103 bonds (distance) P-C4' energy: -123.596 flat angles C4'-P-C4' energy: -147.852 flat angles P-C4'-P energy: -94.186 tors. eta vs tors. theta energy: -136.283 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1650.587072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.587072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.212437 (E_RNA) where: Base-Base interactions energy: -1105.466 where: short stacking energy: -479.602 Base-Backbone interact. energy: -3.790 local terms energy: -550.956887 where: bonds (distance) C4'-P energy: -119.641 bonds (distance) P-C4' energy: -120.271 flat angles C4'-P-C4' energy: -130.017 flat angles P-C4'-P energy: -63.921 tors. eta vs tors. theta energy: -117.107 Dist. restrs. and SS energy: 9.625 (S_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: 71 Temperature: 1.200000 Total energy: -1585.920869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.920869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.239806 (E_RNA) where: Base-Base interactions energy: -1016.473 where: short stacking energy: -413.746 Base-Backbone interact. energy: -2.633 local terms energy: -579.133131 where: bonds (distance) C4'-P energy: -127.828 bonds (distance) P-C4' energy: -133.271 flat angles C4'-P-C4' energy: -132.563 flat angles P-C4'-P energy: -76.791 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: 12.319 (S_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: -1504.701063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.701063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.178433 (E_RNA) where: Base-Base interactions energy: -968.123 where: short stacking energy: -412.316 Base-Backbone interact. energy: -1.309 local terms energy: -544.746228 where: bonds (distance) C4'-P energy: -119.489 bonds (distance) P-C4' energy: -109.129 flat angles C4'-P-C4' energy: -128.797 flat angles P-C4'-P energy: -75.929 tors. eta vs tors. theta energy: -111.402 Dist. restrs. and SS energy: 9.477 (S_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: 71 Temperature: 1.300000 Total energy: -1334.058033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.058033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.071177 (E_RNA) where: Base-Base interactions energy: -848.893 where: short stacking energy: -351.005 Base-Backbone interact. energy: 4.875 local terms energy: -500.053827 where: bonds (distance) C4'-P energy: -115.261 bonds (distance) P-C4' energy: -117.503 flat angles C4'-P-C4' energy: -117.202 flat angles P-C4'-P energy: -78.705 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: 10.013 (S_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: -1266.238277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.238277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.925845 (E_RNA) where: Base-Base interactions energy: -821.439 where: short stacking energy: -346.098 Base-Backbone interact. energy: 0.682 local terms energy: -456.169048 where: bonds (distance) C4'-P energy: -115.924 bonds (distance) P-C4' energy: -107.802 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -61.473 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 10.688 (S_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: -2327.296042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.296042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.489505 (E_RNA) where: Base-Base interactions energy: -1562.139 where: short stacking energy: -720.832 Base-Backbone interact. energy: 0.152 local terms energy: -771.501541 where: bonds (distance) C4'-P energy: -150.615 bonds (distance) P-C4' energy: -143.122 flat angles C4'-P-C4' energy: -160.219 flat angles P-C4'-P energy: -92.588 tors. eta vs tors. theta energy: -224.957 Dist. restrs. and SS energy: 6.193 (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: 72 Temperature: 0.950000 Total energy: -2200.361504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.361504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.960367 (E_RNA) where: Base-Base interactions energy: -1458.109 where: short stacking energy: -659.719 Base-Backbone interact. energy: -4.887 local terms energy: -745.964985 where: bonds (distance) C4'-P energy: -143.338 bonds (distance) P-C4' energy: -147.653 flat angles C4'-P-C4' energy: -158.712 flat angles P-C4'-P energy: -97.229 tors. eta vs tors. theta energy: -199.034 Dist. restrs. and SS energy: 8.599 (S_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: 72 Temperature: 1.000000 Total energy: -2081.853836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.853836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.150395 (E_RNA) where: Base-Base interactions energy: -1405.226 where: short stacking energy: -626.274 Base-Backbone interact. energy: -0.716 local terms energy: -678.208142 where: bonds (distance) C4'-P energy: -124.546 bonds (distance) P-C4' energy: -127.763 flat angles C4'-P-C4' energy: -145.559 flat angles P-C4'-P energy: -83.939 tors. eta vs tors. theta energy: -196.401 Dist. restrs. and SS energy: 2.297 (S_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: 72 Temperature: 1.050000 Total energy: -1910.536581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.536581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.388343 (E_RNA) where: Base-Base interactions energy: -1282.678 where: short stacking energy: -544.245 Base-Backbone interact. energy: 0.454 local terms energy: -639.164433 where: bonds (distance) C4'-P energy: -127.778 bonds (distance) P-C4' energy: -135.090 flat angles C4'-P-C4' energy: -138.437 flat angles P-C4'-P energy: -86.617 tors. eta vs tors. theta energy: -151.242 Dist. restrs. and SS energy: 10.852 (S_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: 72 Temperature: 1.100000 Total energy: -1791.993199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.993199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.431665 (E_RNA) where: Base-Base interactions energy: -1170.543 where: short stacking energy: -479.000 Base-Backbone interact. energy: -1.349 local terms energy: -621.539652 where: bonds (distance) C4'-P energy: -132.523 bonds (distance) P-C4' energy: -123.766 flat angles C4'-P-C4' energy: -126.649 flat angles P-C4'-P energy: -96.682 tors. eta vs tors. theta energy: -141.920 Dist. restrs. and SS energy: 1.438 (S_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: 72 Temperature: 1.150000 Total energy: -1642.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.381617 (E_RNA) where: Base-Base interactions energy: -1077.482 where: short stacking energy: -472.040 Base-Backbone interact. energy: -1.326 local terms energy: -569.573243 where: bonds (distance) C4'-P energy: -106.916 bonds (distance) P-C4' energy: -140.266 flat angles C4'-P-C4' energy: -114.138 flat angles P-C4'-P energy: -82.030 tors. eta vs tors. theta energy: -126.224 Dist. restrs. and SS energy: 5.728 (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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1563.697248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.697248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.008939 (E_RNA) where: Base-Base interactions energy: -1046.111 where: short stacking energy: -484.954 Base-Backbone interact. energy: -1.117 local terms energy: -528.780900 where: bonds (distance) C4'-P energy: -104.891 bonds (distance) P-C4' energy: -105.466 flat angles C4'-P-C4' energy: -120.351 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -114.479 Dist. restrs. and SS energy: 12.312 (S_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: 72 Temperature: 1.250000 Total energy: -1493.951048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.951048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.871120 (E_RNA) where: Base-Base interactions energy: -993.830 where: short stacking energy: -424.860 Base-Backbone interact. energy: -0.943 local terms energy: -511.097418 where: bonds (distance) C4'-P energy: -104.984 bonds (distance) P-C4' energy: -110.253 flat angles C4'-P-C4' energy: -121.649 flat angles P-C4'-P energy: -79.503 tors. eta vs tors. theta energy: -94.708 Dist. restrs. and SS energy: 11.920 (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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1345.020486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.020486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.757575 (E_RNA) where: Base-Base interactions energy: -855.818 where: short stacking energy: -364.564 Base-Backbone interact. energy: -0.386 local terms energy: -494.554322 where: bonds (distance) C4'-P energy: -127.819 bonds (distance) P-C4' energy: -123.110 flat angles C4'-P-C4' energy: -109.434 flat angles P-C4'-P energy: -68.920 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 5.737 (S_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: -1265.775964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.775964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.805345 (E_RNA) where: Base-Base interactions energy: -841.832 where: short stacking energy: -328.442 Base-Backbone interact. energy: 0.480 local terms energy: -433.452757 where: bonds (distance) C4'-P energy: -89.778 bonds (distance) P-C4' energy: -111.858 flat angles C4'-P-C4' energy: -118.032 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 9.029 (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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2334.034944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.034944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.637722 (E_RNA) where: Base-Base interactions energy: -1558.883 where: short stacking energy: -732.433 Base-Backbone interact. energy: 1.482 local terms energy: -781.236487 where: bonds (distance) C4'-P energy: -137.997 bonds (distance) P-C4' energy: -142.644 flat angles C4'-P-C4' energy: -169.108 flat angles P-C4'-P energy: -99.165 tors. eta vs tors. theta energy: -232.323 Dist. restrs. and SS energy: 4.603 (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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2164.081531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.081531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.275382 (E_RNA) where: Base-Base interactions energy: -1447.494 where: short stacking energy: -642.687 Base-Backbone interact. energy: -2.352 local terms energy: -718.429167 where: bonds (distance) C4'-P energy: -137.880 bonds (distance) P-C4' energy: -122.585 flat angles C4'-P-C4' energy: -158.271 flat angles P-C4'-P energy: -102.779 tors. eta vs tors. theta energy: -196.914 Dist. restrs. and SS energy: 4.194 (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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2075.583789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.583789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.282726 (E_RNA) where: Base-Base interactions energy: -1403.235 where: short stacking energy: -604.266 Base-Backbone interact. energy: -4.312 local terms energy: -669.735765 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -115.689 flat angles C4'-P-C4' energy: -132.801 flat angles P-C4'-P energy: -102.125 tors. eta vs tors. theta energy: -187.725 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1932.794805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.794805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.668090 (E_RNA) where: Base-Base interactions energy: -1291.671 where: short stacking energy: -519.138 Base-Backbone interact. energy: -1.840 local terms energy: -649.156794 where: bonds (distance) C4'-P energy: -135.646 bonds (distance) P-C4' energy: -134.410 flat angles C4'-P-C4' energy: -139.971 flat angles P-C4'-P energy: -88.655 tors. eta vs tors. theta energy: -150.474 Dist. restrs. and SS energy: 9.873 (S_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: 73 Temperature: 1.100000 Total energy: -1863.006776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.006776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.934006 (E_RNA) where: Base-Base interactions energy: -1211.771 where: short stacking energy: -519.666 Base-Backbone interact. energy: -4.113 local terms energy: -649.050380 where: bonds (distance) C4'-P energy: -118.925 bonds (distance) P-C4' energy: -146.871 flat angles C4'-P-C4' energy: -148.437 flat angles P-C4'-P energy: -91.296 tors. eta vs tors. theta energy: -143.522 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1696.148488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.148488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.056666 (E_RNA) where: Base-Base interactions energy: -1123.369 where: short stacking energy: -493.629 Base-Backbone interact. energy: -4.299 local terms energy: -573.388475 where: bonds (distance) C4'-P energy: -110.733 bonds (distance) P-C4' energy: -120.299 flat angles C4'-P-C4' energy: -116.240 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -145.775 Dist. restrs. and SS energy: 4.908 (S_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: 73 Temperature: 1.200000 Total energy: -1545.802876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.802876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.517314 (E_RNA) where: Base-Base interactions energy: -985.189 where: short stacking energy: -420.342 Base-Backbone interact. energy: -0.665 local terms energy: -572.664283 where: bonds (distance) C4'-P energy: -110.157 bonds (distance) P-C4' energy: -114.887 flat angles C4'-P-C4' energy: -150.917 flat angles P-C4'-P energy: -85.319 tors. eta vs tors. theta energy: -111.384 Dist. restrs. and SS energy: 12.714 (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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1421.118372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.118372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.969938 (E_RNA) where: Base-Base interactions energy: -916.971 where: short stacking energy: -380.488 Base-Backbone interact. energy: -2.745 local terms energy: -517.254057 where: bonds (distance) C4'-P energy: -96.131 bonds (distance) P-C4' energy: -128.703 flat angles C4'-P-C4' energy: -112.522 flat angles P-C4'-P energy: -90.039 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: 15.852 (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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1284.169121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.169121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.772708 (E_RNA) where: Base-Base interactions energy: -809.101 where: short stacking energy: -337.598 Base-Backbone interact. energy: 0.449 local terms energy: -482.120118 where: bonds (distance) C4'-P energy: -92.769 bonds (distance) P-C4' energy: -112.240 flat angles C4'-P-C4' energy: -135.967 flat angles P-C4'-P energy: -72.037 tors. eta vs tors. theta energy: -69.107 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1276.116745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.116745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.183185 (E_RNA) where: Base-Base interactions energy: -837.218 where: short stacking energy: -335.745 Base-Backbone interact. energy: -1.626 local terms energy: -449.338993 where: bonds (distance) C4'-P energy: -108.468 bonds (distance) P-C4' energy: -120.855 flat angles C4'-P-C4' energy: -106.605 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -59.281 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: 74 Temperature: 0.900000 Total energy: -2316.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.863314 (E_RNA) where: Base-Base interactions energy: -1570.007 where: short stacking energy: -712.056 Base-Backbone interact. energy: -4.818 local terms energy: -747.038830 where: bonds (distance) C4'-P energy: -112.034 bonds (distance) P-C4' energy: -141.185 flat angles C4'-P-C4' energy: -155.983 flat angles P-C4'-P energy: -107.654 tors. eta vs tors. theta energy: -230.184 Dist. restrs. and SS energy: 4.956 (S_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: -2162.323172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.323172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.454049 (E_RNA) where: Base-Base interactions energy: -1409.730 where: short stacking energy: -636.619 Base-Backbone interact. energy: -2.299 local terms energy: -757.424653 where: bonds (distance) C4'-P energy: -146.423 bonds (distance) P-C4' energy: -141.561 flat angles C4'-P-C4' energy: -151.962 flat angles P-C4'-P energy: -123.387 tors. eta vs tors. theta energy: -194.092 Dist. restrs. and SS energy: 7.131 (S_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: 74 Temperature: 1.000000 Total energy: -2077.832344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.754434 (E_RNA) where: Base-Base interactions energy: -1413.774 where: short stacking energy: -622.513 Base-Backbone interact. energy: -0.812 local terms energy: -665.168286 where: bonds (distance) C4'-P energy: -124.034 bonds (distance) P-C4' energy: -138.039 flat angles C4'-P-C4' energy: -139.378 flat angles P-C4'-P energy: -84.090 tors. eta vs tors. theta energy: -179.627 Dist. restrs. and SS energy: 1.922 (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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1942.457184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.671896 (E_RNA) where: Base-Base interactions energy: -1321.550 where: short stacking energy: -541.680 Base-Backbone interact. energy: -3.363 local terms energy: -632.759061 where: bonds (distance) C4'-P energy: -121.997 bonds (distance) P-C4' energy: -135.431 flat angles C4'-P-C4' energy: -147.598 flat angles P-C4'-P energy: -82.253 tors. eta vs tors. theta energy: -145.479 Dist. restrs. and SS energy: 15.215 (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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1804.812393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.812393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.651049 (E_RNA) where: Base-Base interactions energy: -1186.802 where: short stacking energy: -495.938 Base-Backbone interact. energy: -3.391 local terms energy: -615.458434 where: bonds (distance) C4'-P energy: -128.429 bonds (distance) P-C4' energy: -120.316 flat angles C4'-P-C4' energy: -131.333 flat angles P-C4'-P energy: -90.644 tors. eta vs tors. theta energy: -144.736 Dist. restrs. and SS energy: 0.839 (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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1740.105969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.105969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.075424 (E_RNA) where: Base-Base interactions energy: -1140.317 where: short stacking energy: -511.582 Base-Backbone interact. energy: -1.484 local terms energy: -601.274632 where: bonds (distance) C4'-P energy: -102.614 bonds (distance) P-C4' energy: -117.129 flat angles C4'-P-C4' energy: -135.119 flat angles P-C4'-P energy: -99.882 tors. eta vs tors. theta energy: -146.530 Dist. restrs. and SS energy: 2.969 (S_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: 74 Temperature: 1.200000 Total energy: -1556.260896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.260896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.984962 (E_RNA) where: Base-Base interactions energy: -1049.777 where: short stacking energy: -433.837 Base-Backbone interact. energy: -1.692 local terms energy: -513.515670 where: bonds (distance) C4'-P energy: -98.677 bonds (distance) P-C4' energy: -110.970 flat angles C4'-P-C4' energy: -129.671 flat angles P-C4'-P energy: -80.334 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 8.724 (S_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: -1493.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.626515 (E_RNA) where: Base-Base interactions energy: -964.435 where: short stacking energy: -392.620 Base-Backbone interact. energy: -4.228 local terms energy: -534.963166 where: bonds (distance) C4'-P energy: -124.114 bonds (distance) P-C4' energy: -110.787 flat angles C4'-P-C4' energy: -123.723 flat angles P-C4'-P energy: -78.943 tors. eta vs tors. theta energy: -97.396 Dist. restrs. and SS energy: 9.825 (S_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: 74 Temperature: 1.300000 Total energy: -1334.562748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.562748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.300976 (E_RNA) where: Base-Base interactions energy: -837.280 where: short stacking energy: -377.100 Base-Backbone interact. energy: -1.337 local terms energy: -508.683812 where: bonds (distance) C4'-P energy: -118.116 bonds (distance) P-C4' energy: -103.939 flat angles C4'-P-C4' energy: -126.588 flat angles P-C4'-P energy: -67.654 tors. eta vs tors. theta energy: -92.388 Dist. restrs. and SS energy: 12.738 (S_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: -1292.099765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.449810 (E_RNA) where: Base-Base interactions energy: -857.728 where: short stacking energy: -338.187 Base-Backbone interact. energy: -1.912 local terms energy: -445.809370 where: bonds (distance) C4'-P energy: -104.269 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -92.421 flat angles P-C4'-P energy: -74.994 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: 13.350 (S_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: -2320.252893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.252893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.711719 (E_RNA) where: Base-Base interactions energy: -1578.446 where: short stacking energy: -686.991 Base-Backbone interact. energy: -2.679 local terms energy: -743.587092 where: bonds (distance) C4'-P energy: -138.644 bonds (distance) P-C4' energy: -125.644 flat angles C4'-P-C4' energy: -152.683 flat angles P-C4'-P energy: -112.661 tors. eta vs tors. theta energy: -213.955 Dist. restrs. and SS energy: 4.459 (S_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: -2163.837787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.259546 (E_RNA) where: Base-Base interactions energy: -1450.976 where: short stacking energy: -634.561 Base-Backbone interact. energy: 1.211 local terms energy: -717.494049 where: bonds (distance) C4'-P energy: -145.674 bonds (distance) P-C4' energy: -143.389 flat angles C4'-P-C4' energy: -153.555 flat angles P-C4'-P energy: -87.907 tors. eta vs tors. theta energy: -186.969 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2101.867641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.867641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.810763 (E_RNA) where: Base-Base interactions energy: -1431.023 where: short stacking energy: -631.996 Base-Backbone interact. energy: -0.287 local terms energy: -674.500922 where: bonds (distance) C4'-P energy: -112.973 bonds (distance) P-C4' energy: -121.979 flat angles C4'-P-C4' energy: -148.591 flat angles P-C4'-P energy: -104.017 tors. eta vs tors. theta energy: -186.940 Dist. restrs. and SS energy: 3.943 (S_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: 75 Temperature: 1.050000 Total energy: -1951.790917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.790917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.581320 (E_RNA) where: Base-Base interactions energy: -1322.993 where: short stacking energy: -555.327 Base-Backbone interact. energy: -3.878 local terms energy: -636.711127 where: bonds (distance) C4'-P energy: -122.146 bonds (distance) P-C4' energy: -106.553 flat angles C4'-P-C4' energy: -137.521 flat angles P-C4'-P energy: -106.574 tors. eta vs tors. theta energy: -163.916 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1873.145905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.145905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.777769 (E_RNA) where: Base-Base interactions energy: -1229.248 where: short stacking energy: -550.152 Base-Backbone interact. energy: 7.588 local terms energy: -653.117138 where: bonds (distance) C4'-P energy: -101.584 bonds (distance) P-C4' energy: -131.774 flat angles C4'-P-C4' energy: -151.478 flat angles P-C4'-P energy: -105.773 tors. eta vs tors. theta energy: -162.509 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1745.761532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.761532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.020477 (E_RNA) where: Base-Base interactions energy: -1137.831 where: short stacking energy: -506.403 Base-Backbone interact. energy: -2.306 local terms energy: -610.883552 where: bonds (distance) C4'-P energy: -123.038 bonds (distance) P-C4' energy: -114.110 flat angles C4'-P-C4' energy: -140.242 flat angles P-C4'-P energy: -100.443 tors. eta vs tors. theta energy: -133.051 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1566.203749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.203749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.713014 (E_RNA) where: Base-Base interactions energy: -1032.915 where: short stacking energy: -431.128 Base-Backbone interact. energy: -2.757 local terms energy: -551.040230 where: bonds (distance) C4'-P energy: -121.753 bonds (distance) P-C4' energy: -121.517 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -75.165 tors. eta vs tors. theta energy: -97.619 Dist. restrs. and SS energy: 20.509 (S_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: -1474.131669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.131669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.191963 (E_RNA) where: Base-Base interactions energy: -946.722 where: short stacking energy: -412.610 Base-Backbone interact. energy: 0.769 local terms energy: -538.239104 where: bonds (distance) C4'-P energy: -129.994 bonds (distance) P-C4' energy: -127.744 flat angles C4'-P-C4' energy: -124.417 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 10.060 (S_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: 75 Temperature: 1.300000 Total energy: -1284.347100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.347100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.782056 (E_RNA) where: Base-Base interactions energy: -811.107 where: short stacking energy: -343.569 Base-Backbone interact. energy: 3.149 local terms energy: -493.823670 where: bonds (distance) C4'-P energy: -117.297 bonds (distance) P-C4' energy: -121.418 flat angles C4'-P-C4' energy: -115.512 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: -72.337 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1310.539736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.539736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.049994 (E_RNA) where: Base-Base interactions energy: -870.879 where: short stacking energy: -376.259 Base-Backbone interact. energy: 1.682 local terms energy: -452.852727 where: bonds (distance) C4'-P energy: -106.734 bonds (distance) P-C4' energy: -98.767 flat angles C4'-P-C4' energy: -103.549 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: 11.510 (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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2305.975352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.975352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.436860 (E_RNA) where: Base-Base interactions energy: -1530.215 where: short stacking energy: -691.310 Base-Backbone interact. energy: -5.254 local terms energy: -774.968530 where: bonds (distance) C4'-P energy: -145.866 bonds (distance) P-C4' energy: -140.077 flat angles C4'-P-C4' energy: -169.806 flat angles P-C4'-P energy: -100.453 tors. eta vs tors. theta energy: -218.766 Dist. restrs. and SS energy: 4.462 (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: 76 Temperature: 0.950000 Total energy: -2209.091310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.091310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.279819 (E_RNA) where: Base-Base interactions energy: -1499.315 where: short stacking energy: -666.586 Base-Backbone interact. energy: -6.471 local terms energy: -707.493608 where: bonds (distance) C4'-P energy: -130.270 bonds (distance) P-C4' energy: -119.646 flat angles C4'-P-C4' energy: -160.699 flat angles P-C4'-P energy: -91.559 tors. eta vs tors. theta energy: -205.320 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2109.838230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.838230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.227288 (E_RNA) where: Base-Base interactions energy: -1419.296 where: short stacking energy: -645.081 Base-Backbone interact. energy: -1.855 local terms energy: -697.076727 where: bonds (distance) C4'-P energy: -130.522 bonds (distance) P-C4' energy: -140.107 flat angles C4'-P-C4' energy: -140.780 flat angles P-C4'-P energy: -95.607 tors. eta vs tors. theta energy: -190.061 Dist. restrs. and SS energy: 8.389 (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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1923.467931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.467931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.873856 (E_RNA) where: Base-Base interactions energy: -1317.748 where: short stacking energy: -583.160 Base-Backbone interact. energy: -0.667 local terms energy: -621.458730 where: bonds (distance) C4'-P energy: -127.107 bonds (distance) P-C4' energy: -128.335 flat angles C4'-P-C4' energy: -125.920 flat angles P-C4'-P energy: -82.946 tors. eta vs tors. theta energy: -157.151 Dist. restrs. and SS energy: 16.406 (S_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: -1819.141013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.141013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.529671 (E_RNA) where: Base-Base interactions energy: -1205.488 where: short stacking energy: -526.013 Base-Backbone interact. energy: 2.533 local terms energy: -618.574968 where: bonds (distance) C4'-P energy: -115.500 bonds (distance) P-C4' energy: -135.200 flat angles C4'-P-C4' energy: -135.256 flat angles P-C4'-P energy: -90.227 tors. eta vs tors. theta energy: -142.392 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1745.281799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.281799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.161582 (E_RNA) where: Base-Base interactions energy: -1158.473 where: short stacking energy: -487.863 Base-Backbone interact. energy: -2.915 local terms energy: -586.773887 where: bonds (distance) C4'-P energy: -128.371 bonds (distance) P-C4' energy: -127.158 flat angles C4'-P-C4' energy: -128.947 flat angles P-C4'-P energy: -63.680 tors. eta vs tors. theta energy: -138.618 Dist. restrs. and SS energy: 2.880 (S_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: -1546.486058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.486058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.014949 (E_RNA) where: Base-Base interactions energy: -991.996 where: short stacking energy: -436.924 Base-Backbone interact. energy: 0.571 local terms energy: -559.590164 where: bonds (distance) C4'-P energy: -120.273 bonds (distance) P-C4' energy: -112.678 flat angles C4'-P-C4' energy: -137.318 flat angles P-C4'-P energy: -78.123 tors. eta vs tors. theta energy: -111.198 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1422.890285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.890285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.634535 (E_RNA) where: Base-Base interactions energy: -934.140 where: short stacking energy: -396.491 Base-Backbone interact. energy: -2.305 local terms energy: -506.189378 where: bonds (distance) C4'-P energy: -101.527 bonds (distance) P-C4' energy: -124.441 flat angles C4'-P-C4' energy: -118.364 flat angles P-C4'-P energy: -76.546 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: 19.744 (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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1362.341924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.341924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.100871 (E_RNA) where: Base-Base interactions energy: -877.086 where: short stacking energy: -385.803 Base-Backbone interact. energy: -0.220 local terms energy: -495.794885 where: bonds (distance) C4'-P energy: -119.677 bonds (distance) P-C4' energy: -119.888 flat angles C4'-P-C4' energy: -111.255 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -93.938 Dist. restrs. and SS energy: 10.759 (S_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: -1309.996339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.996339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.421623 (E_RNA) where: Base-Base interactions energy: -888.129 where: short stacking energy: -345.025 Base-Backbone interact. energy: -2.741 local terms energy: -429.551470 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -109.841 flat angles C4'-P-C4' energy: -105.177 flat angles P-C4'-P energy: -60.749 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 10.425 (S_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: -2298.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.334844 (E_RNA) where: Base-Base interactions energy: -1548.935 where: short stacking energy: -726.169 Base-Backbone interact. energy: -2.425 local terms energy: -749.974701 where: bonds (distance) C4'-P energy: -139.735 bonds (distance) P-C4' energy: -138.590 flat angles C4'-P-C4' energy: -160.897 flat angles P-C4'-P energy: -94.439 tors. eta vs tors. theta energy: -216.313 Dist. restrs. and SS energy: 3.234 (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: 77 Temperature: 0.950000 Total energy: -2161.955448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.955448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.139409 (E_RNA) where: Base-Base interactions energy: -1447.921 where: short stacking energy: -646.292 Base-Backbone interact. energy: -2.662 local terms energy: -718.556347 where: bonds (distance) C4'-P energy: -131.582 bonds (distance) P-C4' energy: -137.918 flat angles C4'-P-C4' energy: -148.394 flat angles P-C4'-P energy: -94.016 tors. eta vs tors. theta energy: -206.647 Dist. restrs. and SS energy: 7.184 (S_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: 77 Temperature: 1.000000 Total energy: -2160.169633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.169633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.025604 (E_RNA) where: Base-Base interactions energy: -1468.179 where: short stacking energy: -630.179 Base-Backbone interact. energy: -2.738 local terms energy: -693.109030 where: bonds (distance) C4'-P energy: -122.706 bonds (distance) P-C4' energy: -135.155 flat angles C4'-P-C4' energy: -150.869 flat angles P-C4'-P energy: -101.256 tors. eta vs tors. theta energy: -183.123 Dist. restrs. and SS energy: 3.856 (S_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: 77 Temperature: 1.050000 Total energy: -1961.513045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.513045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.156423 (E_RNA) where: Base-Base interactions energy: -1309.557 where: short stacking energy: -548.112 Base-Backbone interact. energy: -3.502 local terms energy: -664.097350 where: bonds (distance) C4'-P energy: -124.365 bonds (distance) P-C4' energy: -136.408 flat angles C4'-P-C4' energy: -150.935 flat angles P-C4'-P energy: -101.100 tors. eta vs tors. theta energy: -151.290 Dist. restrs. and SS energy: 15.643 (S_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: -1863.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.672181 (E_RNA) where: Base-Base interactions energy: -1208.413 where: short stacking energy: -542.308 Base-Backbone interact. energy: -0.587 local terms energy: -655.672689 where: bonds (distance) C4'-P energy: -132.671 bonds (distance) P-C4' energy: -130.008 flat angles C4'-P-C4' energy: -126.968 flat angles P-C4'-P energy: -102.049 tors. eta vs tors. theta energy: -163.976 Dist. restrs. and SS energy: 1.348 (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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1701.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.975691 (E_RNA) where: Base-Base interactions energy: -1114.041 where: short stacking energy: -467.313 Base-Backbone interact. energy: -1.533 local terms energy: -587.402062 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -128.776 flat angles C4'-P-C4' energy: -147.634 flat angles P-C4'-P energy: -74.051 tors. eta vs tors. theta energy: -123.246 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1634.047176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.977064 (E_RNA) where: Base-Base interactions energy: -1063.651 where: short stacking energy: -458.687 Base-Backbone interact. energy: -0.743 local terms energy: -575.583669 where: bonds (distance) C4'-P energy: -120.299 bonds (distance) P-C4' energy: -126.118 flat angles C4'-P-C4' energy: -119.915 flat angles P-C4'-P energy: -72.186 tors. eta vs tors. theta energy: -137.066 Dist. restrs. and SS energy: 5.930 (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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1409.173362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.173362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.513038 (E_RNA) where: Base-Base interactions energy: -927.796 where: short stacking energy: -417.116 Base-Backbone interact. energy: 2.133 local terms energy: -495.850106 where: bonds (distance) C4'-P energy: -109.831 bonds (distance) P-C4' energy: -110.054 flat angles C4'-P-C4' energy: -110.491 flat angles P-C4'-P energy: -73.605 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1344.145257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.145257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.213755 (E_RNA) where: Base-Base interactions energy: -885.020 where: short stacking energy: -374.315 Base-Backbone interact. energy: 0.395 local terms energy: -475.588828 where: bonds (distance) C4'-P energy: -101.392 bonds (distance) P-C4' energy: -103.855 flat angles C4'-P-C4' energy: -108.161 flat angles P-C4'-P energy: -82.847 tors. eta vs tors. theta energy: -79.333 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: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1234.073441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.073441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.407984 (E_RNA) where: Base-Base interactions energy: -775.633 where: short stacking energy: -299.439 Base-Backbone interact. energy: -1.871 local terms energy: -467.903633 where: bonds (distance) C4'-P energy: -103.905 bonds (distance) P-C4' energy: -117.414 flat angles C4'-P-C4' energy: -108.246 flat angles P-C4'-P energy: -69.594 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 11.335 (S_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: -2303.993413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.993413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.881494 (E_RNA) where: Base-Base interactions energy: -1525.598 where: short stacking energy: -682.163 Base-Backbone interact. energy: -1.571 local terms energy: -781.712670 where: bonds (distance) C4'-P energy: -131.978 bonds (distance) P-C4' energy: -149.305 flat angles C4'-P-C4' energy: -165.039 flat angles P-C4'-P energy: -112.694 tors. eta vs tors. theta energy: -222.697 Dist. restrs. and SS energy: 4.888 (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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2143.035337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.035337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.604856 (E_RNA) where: Base-Base interactions energy: -1396.597 where: short stacking energy: -633.471 Base-Backbone interact. energy: -3.605 local terms energy: -749.402773 where: bonds (distance) C4'-P energy: -145.125 bonds (distance) P-C4' energy: -142.247 flat angles C4'-P-C4' energy: -161.678 flat angles P-C4'-P energy: -104.925 tors. eta vs tors. theta energy: -195.428 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2146.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.656494 (E_RNA) where: Base-Base interactions energy: -1442.816 where: short stacking energy: -618.797 Base-Backbone interact. energy: -1.524 local terms energy: -709.315748 where: bonds (distance) C4'-P energy: -118.716 bonds (distance) P-C4' energy: -142.277 flat angles C4'-P-C4' energy: -145.043 flat angles P-C4'-P energy: -105.197 tors. eta vs tors. theta energy: -198.083 Dist. restrs. and SS energy: 7.008 (S_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: 78 Temperature: 1.050000 Total energy: -1933.720055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.720055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.995349 (E_RNA) where: Base-Base interactions energy: -1291.855 where: short stacking energy: -548.272 Base-Backbone interact. energy: -3.088 local terms energy: -650.052201 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -129.722 flat angles C4'-P-C4' energy: -140.591 flat angles P-C4'-P energy: -98.611 tors. eta vs tors. theta energy: -145.894 Dist. restrs. and SS energy: 11.275 (S_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: -1874.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.613607 (E_RNA) where: Base-Base interactions energy: -1230.167 where: short stacking energy: -554.859 Base-Backbone interact. energy: 0.037 local terms energy: -646.483487 where: bonds (distance) C4'-P energy: -125.525 bonds (distance) P-C4' energy: -124.781 flat angles C4'-P-C4' energy: -141.407 flat angles P-C4'-P energy: -100.755 tors. eta vs tors. theta energy: -154.016 Dist. restrs. and SS energy: 1.668 (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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1760.624867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.624867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.637320 (E_RNA) where: Base-Base interactions energy: -1173.002 where: short stacking energy: -502.690 Base-Backbone interact. energy: 6.650 local terms energy: -597.285763 where: bonds (distance) C4'-P energy: -114.949 bonds (distance) P-C4' energy: -137.624 flat angles C4'-P-C4' energy: -135.230 flat angles P-C4'-P energy: -79.632 tors. eta vs tors. theta energy: -129.850 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1661.396921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.396921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.248869 (E_RNA) where: Base-Base interactions energy: -1108.908 where: short stacking energy: -491.647 Base-Backbone interact. energy: -0.630 local terms energy: -558.711613 where: bonds (distance) C4'-P energy: -106.638 bonds (distance) P-C4' energy: -123.008 flat angles C4'-P-C4' energy: -113.394 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -128.701 Dist. restrs. and SS energy: 6.852 (S_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: 78 Temperature: 1.250000 Total energy: -1436.676475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.676475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.802244 (E_RNA) where: Base-Base interactions energy: -942.093 where: short stacking energy: -400.672 Base-Backbone interact. energy: -2.217 local terms energy: -496.491944 where: bonds (distance) C4'-P energy: -85.453 bonds (distance) P-C4' energy: -123.776 flat angles C4'-P-C4' energy: -112.537 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -91.802 Dist. restrs. and SS energy: 4.126 (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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1298.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.060703 (E_RNA) where: Base-Base interactions energy: -832.416 where: short stacking energy: -362.986 Base-Backbone interact. energy: 2.388 local terms energy: -486.032206 where: bonds (distance) C4'-P energy: -98.136 bonds (distance) P-C4' energy: -134.528 flat angles C4'-P-C4' energy: -111.154 flat angles P-C4'-P energy: -63.719 tors. eta vs tors. theta energy: -78.495 Dist. restrs. and SS energy: 17.154 (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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1263.154621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.154621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.994397 (E_RNA) where: Base-Base interactions energy: -809.305 where: short stacking energy: -332.753 Base-Backbone interact. energy: -0.256 local terms energy: -464.433116 where: bonds (distance) C4'-P energy: -111.839 bonds (distance) P-C4' energy: -110.609 flat angles C4'-P-C4' energy: -107.474 flat angles P-C4'-P energy: -79.599 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 10.840 (S_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: -2292.595988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.595988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.457278 (E_RNA) where: Base-Base interactions energy: -1549.247 where: short stacking energy: -702.862 Base-Backbone interact. energy: -3.869 local terms energy: -743.341233 where: bonds (distance) C4'-P energy: -116.958 bonds (distance) P-C4' energy: -143.992 flat angles C4'-P-C4' energy: -152.807 flat angles P-C4'-P energy: -114.680 tors. eta vs tors. theta energy: -214.904 Dist. restrs. and SS energy: 3.861 (S_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: 79 Temperature: 0.950000 Total energy: -2157.288665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.288665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.457977 (E_RNA) where: Base-Base interactions energy: -1469.034 where: short stacking energy: -636.995 Base-Backbone interact. energy: 2.686 local terms energy: -697.109802 where: bonds (distance) C4'-P energy: -143.863 bonds (distance) P-C4' energy: -123.658 flat angles C4'-P-C4' energy: -164.172 flat angles P-C4'-P energy: -89.905 tors. eta vs tors. theta energy: -175.512 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2164.989672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.989672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.242595 (E_RNA) where: Base-Base interactions energy: -1450.636 where: short stacking energy: -649.364 Base-Backbone interact. energy: -0.552 local terms energy: -723.053760 where: bonds (distance) C4'-P energy: -129.776 bonds (distance) P-C4' energy: -143.302 flat angles C4'-P-C4' energy: -156.870 flat angles P-C4'-P energy: -82.387 tors. eta vs tors. theta energy: -210.717 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1986.343743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.343743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.592945 (E_RNA) where: Base-Base interactions energy: -1340.235 where: short stacking energy: -553.918 Base-Backbone interact. energy: -7.909 local terms energy: -650.448697 where: bonds (distance) C4'-P energy: -128.306 bonds (distance) P-C4' energy: -138.077 flat angles C4'-P-C4' energy: -133.749 flat angles P-C4'-P energy: -85.167 tors. eta vs tors. theta energy: -165.150 Dist. restrs. and SS energy: 12.249 (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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1866.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.208818 (E_RNA) where: Base-Base interactions energy: -1247.209 where: short stacking energy: -536.264 Base-Backbone interact. energy: -1.849 local terms energy: -618.151234 where: bonds (distance) C4'-P energy: -107.178 bonds (distance) P-C4' energy: -122.096 flat angles C4'-P-C4' energy: -141.028 flat angles P-C4'-P energy: -102.348 tors. eta vs tors. theta energy: -145.501 Dist. restrs. and SS energy: 0.816 (S_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: 79 Temperature: 1.150000 Total energy: -1692.886894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.886894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.199536 (E_RNA) where: Base-Base interactions energy: -1124.318 where: short stacking energy: -486.158 Base-Backbone interact. energy: -1.792 local terms energy: -569.088801 where: bonds (distance) C4'-P energy: -126.404 bonds (distance) P-C4' energy: -107.712 flat angles C4'-P-C4' energy: -127.232 flat angles P-C4'-P energy: -87.367 tors. eta vs tors. theta energy: -120.373 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1600.706362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.706362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.120957 (E_RNA) where: Base-Base interactions energy: -1024.177 where: short stacking energy: -423.173 Base-Backbone interact. energy: 1.189 local terms energy: -582.132674 where: bonds (distance) C4'-P energy: -109.846 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -128.338 flat angles P-C4'-P energy: -98.173 tors. eta vs tors. theta energy: -114.417 Dist. restrs. and SS energy: 4.415 (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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1483.350872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.350872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.787011 (E_RNA) where: Base-Base interactions energy: -963.434 where: short stacking energy: -431.365 Base-Backbone interact. energy: -0.862 local terms energy: -527.491620 where: bonds (distance) C4'-P energy: -122.406 bonds (distance) P-C4' energy: -122.430 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -99.592 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1351.942695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.942695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.676501 (E_RNA) where: Base-Base interactions energy: -889.945 where: short stacking energy: -402.653 Base-Backbone interact. energy: 3.227 local terms energy: -485.957812 where: bonds (distance) C4'-P energy: -108.292 bonds (distance) P-C4' energy: -117.096 flat angles C4'-P-C4' energy: -103.641 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -84.765 Dist. restrs. and SS energy: 20.734 (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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1318.475628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.475628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.277434 (E_RNA) where: Base-Base interactions energy: -872.902 where: short stacking energy: -348.433 Base-Backbone interact. energy: 1.335 local terms energy: -454.710266 where: bonds (distance) C4'-P energy: -99.737 bonds (distance) P-C4' energy: -88.267 flat angles C4'-P-C4' energy: -123.095 flat angles P-C4'-P energy: -66.154 tors. eta vs tors. theta energy: -77.457 Dist. restrs. and SS energy: 7.802 (S_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: -2343.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.746258 (E_RNA) where: Base-Base interactions energy: -1588.792 where: short stacking energy: -720.326 Base-Backbone interact. energy: -5.522 local terms energy: -752.432194 where: bonds (distance) C4'-P energy: -132.236 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -148.355 flat angles P-C4'-P energy: -114.789 tors. eta vs tors. theta energy: -217.394 Dist. restrs. and SS energy: 3.558 (S_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: 80 Temperature: 0.950000 Total energy: -2185.319070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.319070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.925960 (E_RNA) where: Base-Base interactions energy: -1491.180 where: short stacking energy: -621.676 Base-Backbone interact. energy: 0.947 local terms energy: -699.692937 where: bonds (distance) C4'-P energy: -131.059 bonds (distance) P-C4' energy: -136.224 flat angles C4'-P-C4' energy: -154.361 flat angles P-C4'-P energy: -100.455 tors. eta vs tors. theta energy: -177.594 Dist. restrs. and SS energy: 4.607 (S_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: 80 Temperature: 1.000000 Total energy: -2138.574563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.574563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.389001 (E_RNA) where: Base-Base interactions energy: -1449.440 where: short stacking energy: -632.186 Base-Backbone interact. energy: -2.881 local terms energy: -695.067963 where: bonds (distance) C4'-P energy: -129.255 bonds (distance) P-C4' energy: -131.126 flat angles C4'-P-C4' energy: -146.757 flat angles P-C4'-P energy: -96.575 tors. eta vs tors. theta energy: -191.354 Dist. restrs. and SS energy: 8.814 (S_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: 80 Temperature: 1.050000 Total energy: -1993.566408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.566408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.363381 (E_RNA) where: Base-Base interactions energy: -1370.556 where: short stacking energy: -533.223 Base-Backbone interact. energy: 0.147 local terms energy: -636.953475 where: bonds (distance) C4'-P energy: -119.202 bonds (distance) P-C4' energy: -139.001 flat angles C4'-P-C4' energy: -130.900 flat angles P-C4'-P energy: -86.081 tors. eta vs tors. theta energy: -161.769 Dist. restrs. and SS energy: 13.797 (S_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: -1888.714530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.714530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.376101 (E_RNA) where: Base-Base interactions energy: -1280.242 where: short stacking energy: -565.557 Base-Backbone interact. energy: 0.766 local terms energy: -610.899973 where: bonds (distance) C4'-P energy: -115.537 bonds (distance) P-C4' energy: -116.745 flat angles C4'-P-C4' energy: -148.754 flat angles P-C4'-P energy: -80.085 tors. eta vs tors. theta energy: -149.780 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1665.619456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.619456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.969338 (E_RNA) where: Base-Base interactions energy: -1095.685 where: short stacking energy: -474.475 Base-Backbone interact. energy: -1.652 local terms energy: -574.632421 where: bonds (distance) C4'-P energy: -116.871 bonds (distance) P-C4' energy: -118.638 flat angles C4'-P-C4' energy: -140.194 flat angles P-C4'-P energy: -85.813 tors. eta vs tors. theta energy: -113.116 Dist. restrs. and SS energy: 6.350 (S_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: -1630.845173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.845173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.339898 (E_RNA) where: Base-Base interactions energy: -1072.355 where: short stacking energy: -447.105 Base-Backbone interact. energy: 0.150 local terms energy: -563.135181 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -126.545 flat angles C4'-P-C4' energy: -123.334 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -106.346 Dist. restrs. and SS energy: 4.495 (S_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: 80 Temperature: 1.250000 Total energy: -1470.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.151021 (E_RNA) where: Base-Base interactions energy: -956.135 where: short stacking energy: -430.362 Base-Backbone interact. energy: -0.464 local terms energy: -521.551707 where: bonds (distance) C4'-P energy: -95.726 bonds (distance) P-C4' energy: -119.830 flat angles C4'-P-C4' energy: -126.063 flat angles P-C4'-P energy: -79.164 tors. eta vs tors. theta energy: -100.769 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1373.371543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.371543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.068292 (E_RNA) where: Base-Base interactions energy: -892.854 where: short stacking energy: -379.642 Base-Backbone interact. energy: -4.790 local terms energy: -488.425065 where: bonds (distance) C4'-P energy: -120.624 bonds (distance) P-C4' energy: -109.588 flat angles C4'-P-C4' energy: -120.228 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 12.697 (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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1205.865753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.865753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.002805 (E_RNA) where: Base-Base interactions energy: -795.627 where: short stacking energy: -340.425 Base-Backbone interact. energy: -1.058 local terms energy: -432.317347 where: bonds (distance) C4'-P energy: -100.858 bonds (distance) P-C4' energy: -114.025 flat angles C4'-P-C4' energy: -109.998 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 23.137 (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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2359.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.402544 (E_RNA) where: Base-Base interactions energy: -1595.014 where: short stacking energy: -720.570 Base-Backbone interact. energy: -1.288 local terms energy: -767.100562 where: bonds (distance) C4'-P energy: -124.255 bonds (distance) P-C4' energy: -146.367 flat angles C4'-P-C4' energy: -165.689 flat angles P-C4'-P energy: -109.005 tors. eta vs tors. theta energy: -221.786 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2228.656325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.261215 (E_RNA) where: Base-Base interactions energy: -1504.763 where: short stacking energy: -653.028 Base-Backbone interact. energy: -2.960 local terms energy: -731.537833 where: bonds (distance) C4'-P energy: -137.706 bonds (distance) P-C4' energy: -141.116 flat angles C4'-P-C4' energy: -142.413 flat angles P-C4'-P energy: -109.270 tors. eta vs tors. theta energy: -201.032 Dist. restrs. and SS energy: 10.605 (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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2110.832240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.832240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.451357 (E_RNA) where: Base-Base interactions energy: -1426.255 where: short stacking energy: -603.083 Base-Backbone interact. energy: -2.624 local terms energy: -686.571857 where: bonds (distance) C4'-P energy: -132.493 bonds (distance) P-C4' energy: -120.815 flat angles C4'-P-C4' energy: -136.837 flat angles P-C4'-P energy: -111.236 tors. eta vs tors. theta energy: -185.190 Dist. restrs. and SS energy: 4.619 (S_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: 81 Temperature: 1.050000 Total energy: -1959.910468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.910468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.289860 (E_RNA) where: Base-Base interactions energy: -1333.319 where: short stacking energy: -555.628 Base-Backbone interact. energy: 0.656 local terms energy: -641.626038 where: bonds (distance) C4'-P energy: -124.075 bonds (distance) P-C4' energy: -122.576 flat angles C4'-P-C4' energy: -152.602 flat angles P-C4'-P energy: -88.002 tors. eta vs tors. theta energy: -154.371 Dist. restrs. and SS energy: 14.379 (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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1839.656291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.656291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.621218 (E_RNA) where: Base-Base interactions energy: -1232.302 where: short stacking energy: -544.476 Base-Backbone interact. energy: -1.595 local terms energy: -607.724029 where: bonds (distance) C4'-P energy: -135.030 bonds (distance) P-C4' energy: -123.730 flat angles C4'-P-C4' energy: -139.610 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -140.203 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1748.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.778780 (E_RNA) where: Base-Base interactions energy: -1179.368 where: short stacking energy: -506.700 Base-Backbone interact. energy: 5.137 local terms energy: -576.547592 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -119.199 flat angles C4'-P-C4' energy: -128.469 flat angles P-C4'-P energy: -77.735 tors. eta vs tors. theta energy: -135.068 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1640.398212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.398212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.327889 (E_RNA) where: Base-Base interactions energy: -1056.556 where: short stacking energy: -471.782 Base-Backbone interact. energy: -0.588 local terms energy: -591.183697 where: bonds (distance) C4'-P energy: -102.651 bonds (distance) P-C4' energy: -139.355 flat angles C4'-P-C4' energy: -127.868 flat angles P-C4'-P energy: -83.853 tors. eta vs tors. theta energy: -137.457 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1454.937080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.937080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.881160 (E_RNA) where: Base-Base interactions energy: -938.984 where: short stacking energy: -384.980 Base-Backbone interact. energy: 0.207 local terms energy: -521.103817 where: bonds (distance) C4'-P energy: -107.418 bonds (distance) P-C4' energy: -124.580 flat angles C4'-P-C4' energy: -128.904 flat angles P-C4'-P energy: -73.695 tors. eta vs tors. theta energy: -86.507 Dist. restrs. and SS energy: 4.944 (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: 81 Temperature: 1.300000 Total energy: -1417.242658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.242658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.615591 (E_RNA) where: Base-Base interactions energy: -939.042 where: short stacking energy: -390.977 Base-Backbone interact. energy: -4.048 local terms energy: -483.526254 where: bonds (distance) C4'-P energy: -95.368 bonds (distance) P-C4' energy: -121.496 flat angles C4'-P-C4' energy: -122.409 flat angles P-C4'-P energy: -68.865 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1198.803812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.803812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.555117 (E_RNA) where: Base-Base interactions energy: -741.393 where: short stacking energy: -315.616 Base-Backbone interact. energy: 2.763 local terms energy: -476.925365 where: bonds (distance) C4'-P energy: -129.211 bonds (distance) P-C4' energy: -102.503 flat angles C4'-P-C4' energy: -108.688 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 16.751 (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: 82 Temperature: 0.900000 Total energy: -2311.043661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.043661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.175307 (E_RNA) where: Base-Base interactions energy: -1550.865 where: short stacking energy: -702.465 Base-Backbone interact. energy: -2.644 local terms energy: -761.666823 where: bonds (distance) C4'-P energy: -136.918 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -151.707 flat angles P-C4'-P energy: -117.275 tors. eta vs tors. theta energy: -219.571 Dist. restrs. and SS energy: 4.132 (S_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: -2239.818070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.818070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.013962 (E_RNA) where: Base-Base interactions energy: -1529.720 where: short stacking energy: -670.623 Base-Backbone interact. energy: -2.314 local terms energy: -717.979596 where: bonds (distance) C4'-P energy: -144.758 bonds (distance) P-C4' energy: -125.914 flat angles C4'-P-C4' energy: -140.689 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -208.832 Dist. restrs. and SS energy: 10.196 (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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2090.099095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.099095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.940732 (E_RNA) where: Base-Base interactions energy: -1383.941 where: short stacking energy: -599.094 Base-Backbone interact. energy: -0.876 local terms energy: -709.123916 where: bonds (distance) C4'-P energy: -107.157 bonds (distance) P-C4' energy: -146.613 flat angles C4'-P-C4' energy: -151.157 flat angles P-C4'-P energy: -118.150 tors. eta vs tors. theta energy: -186.046 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2034.006128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.006128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.899639 (E_RNA) where: Base-Base interactions energy: -1377.517 where: short stacking energy: -587.197 Base-Backbone interact. energy: -4.049 local terms energy: -664.333924 where: bonds (distance) C4'-P energy: -143.068 bonds (distance) P-C4' energy: -130.560 flat angles C4'-P-C4' energy: -131.861 flat angles P-C4'-P energy: -84.446 tors. eta vs tors. theta energy: -174.400 Dist. restrs. and SS energy: 11.894 (S_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: -1763.811157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.811157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.806838 (E_RNA) where: Base-Base interactions energy: -1136.143 where: short stacking energy: -509.989 Base-Backbone interact. energy: -0.514 local terms energy: -628.150131 where: bonds (distance) C4'-P energy: -127.418 bonds (distance) P-C4' energy: -129.409 flat angles C4'-P-C4' energy: -135.285 flat angles P-C4'-P energy: -95.833 tors. eta vs tors. theta energy: -140.204 Dist. restrs. and SS energy: 0.996 (S_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: 82 Temperature: 1.150000 Total energy: -1745.400764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.400764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.397663 (E_RNA) where: Base-Base interactions energy: -1162.788 where: short stacking energy: -484.390 Base-Backbone interact. energy: 2.368 local terms energy: -587.978102 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -125.160 flat angles C4'-P-C4' energy: -137.391 flat angles P-C4'-P energy: -87.059 tors. eta vs tors. theta energy: -130.082 Dist. restrs. and SS energy: 2.997 (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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1646.192566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.192566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.951157 (E_RNA) where: Base-Base interactions energy: -1115.836 where: short stacking energy: -488.382 Base-Backbone interact. energy: -0.339 local terms energy: -534.776571 where: bonds (distance) C4'-P energy: -111.633 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -123.511 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -121.864 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1459.146998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.146998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.837760 (E_RNA) where: Base-Base interactions energy: -928.588 where: short stacking energy: -384.158 Base-Backbone interact. energy: -4.477 local terms energy: -536.773382 where: bonds (distance) C4'-P energy: -128.597 bonds (distance) P-C4' energy: -114.017 flat angles C4'-P-C4' energy: -106.651 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -103.659 Dist. restrs. and SS energy: 10.691 (S_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: 82 Temperature: 1.300000 Total energy: -1455.837422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.837422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.607890 (E_RNA) where: Base-Base interactions energy: -963.413 where: short stacking energy: -404.290 Base-Backbone interact. energy: 1.309 local terms energy: -498.503696 where: bonds (distance) C4'-P energy: -106.647 bonds (distance) P-C4' energy: -118.642 flat angles C4'-P-C4' energy: -110.898 flat angles P-C4'-P energy: -61.243 tors. eta vs tors. theta energy: -101.074 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1127.642550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.642550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.209145 (E_RNA) where: Base-Base interactions energy: -725.343 where: short stacking energy: -331.455 Base-Backbone interact. energy: 5.421 local terms energy: -434.287141 where: bonds (distance) C4'-P energy: -96.796 bonds (distance) P-C4' energy: -102.691 flat angles C4'-P-C4' energy: -116.714 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 26.567 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2338.815936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.815936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.633942 (E_RNA) where: Base-Base interactions energy: -1572.606 where: short stacking energy: -707.647 Base-Backbone interact. energy: -4.724 local terms energy: -765.303359 where: bonds (distance) C4'-P energy: -131.035 bonds (distance) P-C4' energy: -152.409 flat angles C4'-P-C4' energy: -159.704 flat angles P-C4'-P energy: -102.741 tors. eta vs tors. theta energy: -219.414 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2247.332929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.332929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.854062 (E_RNA) where: Base-Base interactions energy: -1538.346 where: short stacking energy: -665.879 Base-Backbone interact. energy: -5.171 local terms energy: -713.337036 where: bonds (distance) C4'-P energy: -123.859 bonds (distance) P-C4' energy: -127.941 flat angles C4'-P-C4' energy: -156.224 flat angles P-C4'-P energy: -109.947 tors. eta vs tors. theta energy: -195.367 Dist. restrs. and SS energy: 9.521 (S_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: 83 Temperature: 1.000000 Total energy: -2098.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.893590 (E_RNA) where: Base-Base interactions energy: -1388.627 where: short stacking energy: -615.501 Base-Backbone interact. energy: -0.415 local terms energy: -710.851215 where: bonds (distance) C4'-P energy: -139.937 bonds (distance) P-C4' energy: -130.645 flat angles C4'-P-C4' energy: -147.506 flat angles P-C4'-P energy: -105.377 tors. eta vs tors. theta energy: -187.386 Dist. restrs. and SS energy: 1.240 (S_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: 83 Temperature: 1.050000 Total energy: -1995.573162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.573162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.634421 (E_RNA) where: Base-Base interactions energy: -1371.938 where: short stacking energy: -587.755 Base-Backbone interact. energy: -2.960 local terms energy: -635.735696 where: bonds (distance) C4'-P energy: -122.918 bonds (distance) P-C4' energy: -130.697 flat angles C4'-P-C4' energy: -136.603 flat angles P-C4'-P energy: -79.471 tors. eta vs tors. theta energy: -166.047 Dist. restrs. and SS energy: 15.061 (S_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: -1796.863631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.863631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.551844 (E_RNA) where: Base-Base interactions energy: -1177.439 where: short stacking energy: -501.680 Base-Backbone interact. energy: -0.020 local terms energy: -621.092781 where: bonds (distance) C4'-P energy: -115.635 bonds (distance) P-C4' energy: -128.028 flat angles C4'-P-C4' energy: -150.406 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -147.330 Dist. restrs. and SS energy: 1.688 (S_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: 83 Temperature: 1.150000 Total energy: -1788.739778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.739778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.846236 (E_RNA) where: Base-Base interactions energy: -1198.230 where: short stacking energy: -495.795 Base-Backbone interact. energy: -4.562 local terms energy: -591.054515 where: bonds (distance) C4'-P energy: -142.966 bonds (distance) P-C4' energy: -108.582 flat angles C4'-P-C4' energy: -122.405 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -131.804 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1681.243530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.243530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.068304 (E_RNA) where: Base-Base interactions energy: -1129.965 where: short stacking energy: -489.781 Base-Backbone interact. energy: -5.023 local terms energy: -555.080579 where: bonds (distance) C4'-P energy: -118.063 bonds (distance) P-C4' energy: -116.410 flat angles C4'-P-C4' energy: -116.454 flat angles P-C4'-P energy: -81.618 tors. eta vs tors. theta energy: -122.536 Dist. restrs. and SS energy: 8.825 (S_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: 83 Temperature: 1.250000 Total energy: -1479.433896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.433896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.066075 (E_RNA) where: Base-Base interactions energy: -971.921 where: short stacking energy: -435.277 Base-Backbone interact. energy: 2.364 local terms energy: -521.509121 where: bonds (distance) C4'-P energy: -97.110 bonds (distance) P-C4' energy: -111.079 flat angles C4'-P-C4' energy: -146.700 flat angles P-C4'-P energy: -64.044 tors. eta vs tors. theta energy: -102.575 Dist. restrs. and SS energy: 11.632 (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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1382.246301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.158791 (E_RNA) where: Base-Base interactions energy: -896.817 where: short stacking energy: -371.463 Base-Backbone interact. energy: -0.234 local terms energy: -493.107516 where: bonds (distance) C4'-P energy: -91.827 bonds (distance) P-C4' energy: -114.858 flat angles C4'-P-C4' energy: -126.790 flat angles P-C4'-P energy: -67.709 tors. eta vs tors. theta energy: -91.924 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1080.295197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.295197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.148944 (E_RNA) where: Base-Base interactions energy: -675.224 where: short stacking energy: -283.746 Base-Backbone interact. energy: 1.495 local terms energy: -424.419759 where: bonds (distance) C4'-P energy: -95.568 bonds (distance) P-C4' energy: -125.129 flat angles C4'-P-C4' energy: -103.389 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 17.854 (S_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: -2317.180299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.180299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.676149 (E_RNA) where: Base-Base interactions energy: -1548.444 where: short stacking energy: -689.392 Base-Backbone interact. energy: -7.049 local terms energy: -766.183230 where: bonds (distance) C4'-P energy: -129.366 bonds (distance) P-C4' energy: -139.362 flat angles C4'-P-C4' energy: -167.685 flat angles P-C4'-P energy: -112.673 tors. eta vs tors. theta energy: -217.096 Dist. restrs. and SS energy: 4.496 (S_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: -2255.909643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.909643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.995429 (E_RNA) where: Base-Base interactions energy: -1508.990 where: short stacking energy: -654.950 Base-Backbone interact. energy: -3.706 local terms energy: -754.299494 where: bonds (distance) C4'-P energy: -135.531 bonds (distance) P-C4' energy: -144.906 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -105.040 tors. eta vs tors. theta energy: -207.467 Dist. restrs. and SS energy: 11.086 (S_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: 84 Temperature: 1.000000 Total energy: -2111.298052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.298052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.707181 (E_RNA) where: Base-Base interactions energy: -1407.882 where: short stacking energy: -621.782 Base-Backbone interact. energy: -3.491 local terms energy: -700.333468 where: bonds (distance) C4'-P energy: -138.129 bonds (distance) P-C4' energy: -127.655 flat angles C4'-P-C4' energy: -144.096 flat angles P-C4'-P energy: -98.884 tors. eta vs tors. theta energy: -191.569 Dist. restrs. and SS energy: 0.409 (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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1978.292704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.292704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.853920 (E_RNA) where: Base-Base interactions energy: -1315.589 where: short stacking energy: -565.593 Base-Backbone interact. energy: -0.214 local terms energy: -675.050733 where: bonds (distance) C4'-P energy: -131.333 bonds (distance) P-C4' energy: -121.852 flat angles C4'-P-C4' energy: -147.932 flat angles P-C4'-P energy: -108.103 tors. eta vs tors. theta energy: -165.831 Dist. restrs. and SS energy: 12.561 (S_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: 84 Temperature: 1.100000 Total energy: -1844.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.374159 (E_RNA) where: Base-Base interactions energy: -1211.508 where: short stacking energy: -522.198 Base-Backbone interact. energy: -4.869 local terms energy: -630.997379 where: bonds (distance) C4'-P energy: -125.464 bonds (distance) P-C4' energy: -134.482 flat angles C4'-P-C4' energy: -132.998 flat angles P-C4'-P energy: -92.931 tors. eta vs tors. theta energy: -145.123 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1781.915112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.915112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.488508 (E_RNA) where: Base-Base interactions energy: -1175.632 where: short stacking energy: -514.233 Base-Backbone interact. energy: -3.937 local terms energy: -603.919001 where: bonds (distance) C4'-P energy: -120.169 bonds (distance) P-C4' energy: -139.959 flat angles C4'-P-C4' energy: -123.045 flat angles P-C4'-P energy: -79.348 tors. eta vs tors. theta energy: -141.398 Dist. restrs. and SS energy: 1.573 (S_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: -1698.840438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.840438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.591705 (E_RNA) where: Base-Base interactions energy: -1108.426 where: short stacking energy: -467.669 Base-Backbone interact. energy: -0.214 local terms energy: -595.952284 where: bonds (distance) C4'-P energy: -109.846 bonds (distance) P-C4' energy: -139.921 flat angles C4'-P-C4' energy: -132.003 flat angles P-C4'-P energy: -79.402 tors. eta vs tors. theta energy: -134.781 Dist. restrs. and SS energy: 5.751 (S_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: 84 Temperature: 1.250000 Total energy: -1465.917992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.917992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.081066 (E_RNA) where: Base-Base interactions energy: -954.599 where: short stacking energy: -420.750 Base-Backbone interact. energy: 1.634 local terms energy: -526.116047 where: bonds (distance) C4'-P energy: -106.665 bonds (distance) P-C4' energy: -105.863 flat angles C4'-P-C4' energy: -110.916 flat angles P-C4'-P energy: -94.913 tors. eta vs tors. theta energy: -107.759 Dist. restrs. and SS energy: 13.163 (S_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: 84 Temperature: 1.300000 Total energy: -1387.867983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.867983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.507068 (E_RNA) where: Base-Base interactions energy: -869.034 where: short stacking energy: -367.174 Base-Backbone interact. energy: -0.081 local terms energy: -526.391872 where: bonds (distance) C4'-P energy: -126.632 bonds (distance) P-C4' energy: -123.415 flat angles C4'-P-C4' energy: -116.698 flat angles P-C4'-P energy: -72.893 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1162.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.259434 (E_RNA) where: Base-Base interactions energy: -730.622 where: short stacking energy: -320.993 Base-Backbone interact. energy: -0.847 local terms energy: -443.790122 where: bonds (distance) C4'-P energy: -134.153 bonds (distance) P-C4' energy: -103.695 flat angles C4'-P-C4' energy: -86.480 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: 12.827 (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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2332.492269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.492269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.166577 (E_RNA) where: Base-Base interactions energy: -1552.641 where: short stacking energy: -727.342 Base-Backbone interact. energy: -4.407 local terms energy: -780.119223 where: bonds (distance) C4'-P energy: -139.021 bonds (distance) P-C4' energy: -149.160 flat angles C4'-P-C4' energy: -159.361 flat angles P-C4'-P energy: -113.315 tors. eta vs tors. theta energy: -219.263 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2261.852797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.852797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.901579 (E_RNA) where: Base-Base interactions energy: -1549.045 where: short stacking energy: -656.292 Base-Backbone interact. energy: -3.668 local terms energy: -720.188577 where: bonds (distance) C4'-P energy: -142.649 bonds (distance) P-C4' energy: -124.195 flat angles C4'-P-C4' energy: -153.322 flat angles P-C4'-P energy: -100.048 tors. eta vs tors. theta energy: -199.975 Dist. restrs. and SS energy: 11.049 (S_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: 85 Temperature: 1.000000 Total energy: -2114.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.318374 (E_RNA) where: Base-Base interactions energy: -1420.557 where: short stacking energy: -630.201 Base-Backbone interact. energy: 0.794 local terms energy: -696.554931 where: bonds (distance) C4'-P energy: -126.347 bonds (distance) P-C4' energy: -136.680 flat angles C4'-P-C4' energy: -145.248 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -192.486 Dist. restrs. and SS energy: 1.460 (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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1944.627435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.627435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.613339 (E_RNA) where: Base-Base interactions energy: -1334.055 where: short stacking energy: -551.460 Base-Backbone interact. energy: -4.885 local terms energy: -617.673414 where: bonds (distance) C4'-P energy: -118.732 bonds (distance) P-C4' energy: -113.086 flat angles C4'-P-C4' energy: -138.919 flat angles P-C4'-P energy: -86.799 tors. eta vs tors. theta energy: -160.137 Dist. restrs. and SS energy: 11.986 (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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1940.005647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.005647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.736142 (E_RNA) where: Base-Base interactions energy: -1300.912 where: short stacking energy: -559.382 Base-Backbone interact. energy: -1.780 local terms energy: -640.044016 where: bonds (distance) C4'-P energy: -130.592 bonds (distance) P-C4' energy: -119.529 flat angles C4'-P-C4' energy: -133.866 flat angles P-C4'-P energy: -111.375 tors. eta vs tors. theta energy: -144.681 Dist. restrs. and SS energy: 2.730 (S_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: 85 Temperature: 1.150000 Total energy: -1755.895488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.895488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.577998 (E_RNA) where: Base-Base interactions energy: -1163.808 where: short stacking energy: -510.540 Base-Backbone interact. energy: 5.189 local terms energy: -597.958684 where: bonds (distance) C4'-P energy: -125.442 bonds (distance) P-C4' energy: -134.725 flat angles C4'-P-C4' energy: -116.301 flat angles P-C4'-P energy: -82.417 tors. eta vs tors. theta energy: -139.074 Dist. restrs. and SS energy: 0.683 (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: 85 Temperature: 1.200000 Total energy: -1667.886327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.886327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.911998 (E_RNA) where: Base-Base interactions energy: -1122.188 where: short stacking energy: -500.769 Base-Backbone interact. energy: 0.547 local terms energy: -550.271088 where: bonds (distance) C4'-P energy: -114.416 bonds (distance) P-C4' energy: -115.606 flat angles C4'-P-C4' energy: -113.914 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -134.906 Dist. restrs. and SS energy: 4.026 (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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1472.102548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.102548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.145908 (E_RNA) where: Base-Base interactions energy: -990.271 where: short stacking energy: -416.145 Base-Backbone interact. energy: -0.288 local terms energy: -483.586775 where: bonds (distance) C4'-P energy: -110.348 bonds (distance) P-C4' energy: -108.677 flat angles C4'-P-C4' energy: -96.116 flat angles P-C4'-P energy: -74.869 tors. eta vs tors. theta energy: -93.576 Dist. restrs. and SS energy: 2.043 (S_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: 85 Temperature: 1.300000 Total energy: -1414.682060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.682060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.032903 (E_RNA) where: Base-Base interactions energy: -912.163 where: short stacking energy: -391.226 Base-Backbone interact. energy: 3.174 local terms energy: -514.044554 where: bonds (distance) C4'-P energy: -116.708 bonds (distance) P-C4' energy: -116.443 flat angles C4'-P-C4' energy: -111.336 flat angles P-C4'-P energy: -67.709 tors. eta vs tors. theta energy: -101.848 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1176.677863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.677863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.386661 (E_RNA) where: Base-Base interactions energy: -763.304 where: short stacking energy: -308.650 Base-Backbone interact. energy: -0.421 local terms energy: -425.661695 where: bonds (distance) C4'-P energy: -101.420 bonds (distance) P-C4' energy: -114.462 flat angles C4'-P-C4' energy: -87.090 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 12.709 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2318.417590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.417590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.306841 (E_RNA) where: Base-Base interactions energy: -1565.589 where: short stacking energy: -687.737 Base-Backbone interact. energy: -4.541 local terms energy: -756.177150 where: bonds (distance) C4'-P energy: -132.002 bonds (distance) P-C4' energy: -143.491 flat angles C4'-P-C4' energy: -160.071 flat angles P-C4'-P energy: -107.874 tors. eta vs tors. theta energy: -212.738 Dist. restrs. and SS energy: 7.889 (S_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: 86 Temperature: 0.950000 Total energy: -2253.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.138149 (E_RNA) where: Base-Base interactions energy: -1498.850 where: short stacking energy: -653.087 Base-Backbone interact. energy: -1.796 local terms energy: -757.492500 where: bonds (distance) C4'-P energy: -134.565 bonds (distance) P-C4' energy: -142.942 flat angles C4'-P-C4' energy: -154.198 flat angles P-C4'-P energy: -106.791 tors. eta vs tors. theta energy: -218.996 Dist. restrs. and SS energy: 4.161 (S_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: 86 Temperature: 1.000000 Total energy: -2073.270290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.270290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.276651 (E_RNA) where: Base-Base interactions energy: -1374.486 where: short stacking energy: -619.224 Base-Backbone interact. energy: -0.829 local terms energy: -699.961424 where: bonds (distance) C4'-P energy: -130.703 bonds (distance) P-C4' energy: -116.685 flat angles C4'-P-C4' energy: -160.326 flat angles P-C4'-P energy: -102.313 tors. eta vs tors. theta energy: -189.935 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1966.244541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.244541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.047620 (E_RNA) where: Base-Base interactions energy: -1315.913 where: short stacking energy: -538.650 Base-Backbone interact. energy: -1.893 local terms energy: -661.241196 where: bonds (distance) C4'-P energy: -141.945 bonds (distance) P-C4' energy: -128.179 flat angles C4'-P-C4' energy: -140.603 flat angles P-C4'-P energy: -91.718 tors. eta vs tors. theta energy: -158.797 Dist. restrs. and SS energy: 12.803 (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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1879.337604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.337604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.805979 (E_RNA) where: Base-Base interactions energy: -1274.720 where: short stacking energy: -523.982 Base-Backbone interact. energy: -2.695 local terms energy: -605.391389 where: bonds (distance) C4'-P energy: -120.101 bonds (distance) P-C4' energy: -126.815 flat angles C4'-P-C4' energy: -132.127 flat angles P-C4'-P energy: -83.497 tors. eta vs tors. theta energy: -142.853 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1735.086269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.086269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.167945 (E_RNA) where: Base-Base interactions energy: -1138.767 where: short stacking energy: -494.020 Base-Backbone interact. energy: 0.358 local terms energy: -598.759038 where: bonds (distance) C4'-P energy: -122.347 bonds (distance) P-C4' energy: -121.049 flat angles C4'-P-C4' energy: -149.417 flat angles P-C4'-P energy: -74.552 tors. eta vs tors. theta energy: -131.394 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1654.920003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.920003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.735846 (E_RNA) where: Base-Base interactions energy: -1089.297 where: short stacking energy: -481.643 Base-Backbone interact. energy: -0.580 local terms energy: -568.858986 where: bonds (distance) C4'-P energy: -118.158 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -117.886 flat angles P-C4'-P energy: -83.732 tors. eta vs tors. theta energy: -121.342 Dist. restrs. and SS energy: 3.816 (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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1514.248192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.248192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.160092 (E_RNA) where: Base-Base interactions energy: -1015.310 where: short stacking energy: -436.317 Base-Backbone interact. energy: -3.303 local terms energy: -498.546620 where: bonds (distance) C4'-P energy: -114.418 bonds (distance) P-C4' energy: -115.516 flat angles C4'-P-C4' energy: -118.705 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -95.768 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1384.831276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.831276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.832733 (E_RNA) where: Base-Base interactions energy: -893.788 where: short stacking energy: -374.873 Base-Backbone interact. energy: 4.359 local terms energy: -501.403665 where: bonds (distance) C4'-P energy: -111.699 bonds (distance) P-C4' energy: -110.691 flat angles C4'-P-C4' energy: -104.044 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -96.111 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1224.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.644575 (E_RNA) where: Base-Base interactions energy: -778.391 where: short stacking energy: -311.173 Base-Backbone interact. energy: -3.062 local terms energy: -460.191888 where: bonds (distance) C4'-P energy: -111.757 bonds (distance) P-C4' energy: -120.815 flat angles C4'-P-C4' energy: -103.252 flat angles P-C4'-P energy: -71.497 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 17.518 (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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2361.937276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.937276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.937034 (E_RNA) where: Base-Base interactions energy: -1605.645 where: short stacking energy: -688.166 Base-Backbone interact. energy: -5.549 local terms energy: -761.742966 where: bonds (distance) C4'-P energy: -137.102 bonds (distance) P-C4' energy: -147.276 flat angles C4'-P-C4' energy: -166.830 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -211.294 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2271.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.596543 (E_RNA) where: Base-Base interactions energy: -1502.427 where: short stacking energy: -669.629 Base-Backbone interact. energy: -5.547 local terms energy: -767.622547 where: bonds (distance) C4'-P energy: -132.340 bonds (distance) P-C4' energy: -151.201 flat angles C4'-P-C4' energy: -162.317 flat angles P-C4'-P energy: -111.038 tors. eta vs tors. theta energy: -210.726 Dist. restrs. and SS energy: 3.840 (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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2108.560020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.560020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.807180 (E_RNA) where: Base-Base interactions energy: -1424.064 where: short stacking energy: -631.500 Base-Backbone interact. energy: -3.625 local terms energy: -682.118237 where: bonds (distance) C4'-P energy: -135.165 bonds (distance) P-C4' energy: -110.696 flat angles C4'-P-C4' energy: -149.293 flat angles P-C4'-P energy: -97.728 tors. eta vs tors. theta energy: -189.236 Dist. restrs. and SS energy: 1.247 (S_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: 87 Temperature: 1.050000 Total energy: -1956.652651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.652651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.280194 (E_RNA) where: Base-Base interactions energy: -1319.924 where: short stacking energy: -554.501 Base-Backbone interact. energy: -3.578 local terms energy: -649.778016 where: bonds (distance) C4'-P energy: -125.179 bonds (distance) P-C4' energy: -113.140 flat angles C4'-P-C4' energy: -147.712 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -166.403 Dist. restrs. and SS energy: 16.628 (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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1858.951305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.951305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.894904 (E_RNA) where: Base-Base interactions energy: -1254.726 where: short stacking energy: -521.033 Base-Backbone interact. energy: -1.499 local terms energy: -605.669440 where: bonds (distance) C4'-P energy: -123.705 bonds (distance) P-C4' energy: -128.780 flat angles C4'-P-C4' energy: -136.213 flat angles P-C4'-P energy: -74.512 tors. eta vs tors. theta energy: -142.459 Dist. restrs. and SS energy: 2.944 (S_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: 87 Temperature: 1.150000 Total energy: -1755.721617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.721617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.874418 (E_RNA) where: Base-Base interactions energy: -1157.588 where: short stacking energy: -500.791 Base-Backbone interact. energy: 2.252 local terms energy: -601.538270 where: bonds (distance) C4'-P energy: -132.754 bonds (distance) P-C4' energy: -121.456 flat angles C4'-P-C4' energy: -129.861 flat angles P-C4'-P energy: -88.195 tors. eta vs tors. theta energy: -129.272 Dist. restrs. and SS energy: 1.153 (S_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: 87 Temperature: 1.200000 Total energy: -1650.109216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.109216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.140982 (E_RNA) where: Base-Base interactions energy: -1091.403 where: short stacking energy: -461.379 Base-Backbone interact. energy: 1.908 local terms energy: -562.646091 where: bonds (distance) C4'-P energy: -105.642 bonds (distance) P-C4' energy: -123.999 flat angles C4'-P-C4' energy: -140.405 flat angles P-C4'-P energy: -69.702 tors. eta vs tors. theta energy: -122.897 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: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1472.751493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.751493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.169649 (E_RNA) where: Base-Base interactions energy: -961.375 where: short stacking energy: -425.204 Base-Backbone interact. energy: 8.617 local terms energy: -521.411184 where: bonds (distance) C4'-P energy: -95.334 bonds (distance) P-C4' energy: -127.030 flat angles C4'-P-C4' energy: -105.940 flat angles P-C4'-P energy: -80.819 tors. eta vs tors. theta energy: -112.288 Dist. restrs. and SS energy: 1.418 (S_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: 87 Temperature: 1.300000 Total energy: -1444.166710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.166710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.369902 (E_RNA) where: Base-Base interactions energy: -948.861 where: short stacking energy: -407.418 Base-Backbone interact. energy: 1.542 local terms energy: -502.050595 where: bonds (distance) C4'-P energy: -97.122 bonds (distance) P-C4' energy: -127.910 flat angles C4'-P-C4' energy: -131.664 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -104.584 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1185.720488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.720488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.067778 (E_RNA) where: Base-Base interactions energy: -758.481 where: short stacking energy: -323.794 Base-Backbone interact. energy: -0.450 local terms energy: -449.136522 where: bonds (distance) C4'-P energy: -114.847 bonds (distance) P-C4' energy: -120.694 flat angles C4'-P-C4' energy: -94.831 flat angles P-C4'-P energy: -59.257 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 22.347 (S_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: 88 Temperature: 0.900000 Total energy: -2354.149607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.149607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.663017 (E_RNA) where: Base-Base interactions energy: -1599.929 where: short stacking energy: -683.777 Base-Backbone interact. energy: -7.644 local terms energy: -754.090377 where: bonds (distance) C4'-P energy: -148.730 bonds (distance) P-C4' energy: -147.762 flat angles C4'-P-C4' energy: -153.641 flat angles P-C4'-P energy: -101.297 tors. eta vs tors. theta energy: -202.659 Dist. restrs. and SS energy: 7.513 (S_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: 88 Temperature: 0.950000 Total energy: -2298.002405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.002405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.675312 (E_RNA) where: Base-Base interactions energy: -1561.362 where: short stacking energy: -709.256 Base-Backbone interact. energy: 0.177 local terms energy: -741.490579 where: bonds (distance) C4'-P energy: -144.801 bonds (distance) P-C4' energy: -121.626 flat angles C4'-P-C4' energy: -156.430 flat angles P-C4'-P energy: -95.732 tors. eta vs tors. theta energy: -222.901 Dist. restrs. and SS energy: 4.673 (S_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: 88 Temperature: 1.000000 Total energy: -2114.888115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.888115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.966622 (E_RNA) where: Base-Base interactions energy: -1439.521 where: short stacking energy: -611.071 Base-Backbone interact. energy: -4.767 local terms energy: -675.678265 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -141.082 flat angles C4'-P-C4' energy: -134.954 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -183.184 Dist. restrs. and SS energy: 5.079 (S_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: 88 Temperature: 1.050000 Total energy: -1921.658687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.658687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.892559 (E_RNA) where: Base-Base interactions energy: -1310.943 where: short stacking energy: -516.509 Base-Backbone interact. energy: 0.545 local terms energy: -626.493838 where: bonds (distance) C4'-P energy: -109.416 bonds (distance) P-C4' energy: -137.071 flat angles C4'-P-C4' energy: -138.913 flat angles P-C4'-P energy: -83.167 tors. eta vs tors. theta energy: -157.927 Dist. restrs. and SS energy: 15.234 (S_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: 88 Temperature: 1.100000 Total energy: -1836.398379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.398379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.344090 (E_RNA) where: Base-Base interactions energy: -1211.218 where: short stacking energy: -524.037 Base-Backbone interact. energy: -1.130 local terms energy: -628.995759 where: bonds (distance) C4'-P energy: -116.958 bonds (distance) P-C4' energy: -125.572 flat angles C4'-P-C4' energy: -146.136 flat angles P-C4'-P energy: -98.509 tors. eta vs tors. theta energy: -141.820 Dist. restrs. and SS energy: 4.946 (S_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: 88 Temperature: 1.150000 Total energy: -1721.625941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.625941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.901511 (E_RNA) where: Base-Base interactions energy: -1143.013 where: short stacking energy: -473.862 Base-Backbone interact. energy: -1.417 local terms energy: -578.472192 where: bonds (distance) C4'-P energy: -114.378 bonds (distance) P-C4' energy: -118.872 flat angles C4'-P-C4' energy: -128.265 flat angles P-C4'-P energy: -79.296 tors. eta vs tors. theta energy: -137.661 Dist. restrs. and SS energy: 1.276 (S_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: -1549.954283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.954283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.388856 (E_RNA) where: Base-Base interactions energy: -988.311 where: short stacking energy: -420.572 Base-Backbone interact. energy: 2.789 local terms energy: -568.866861 where: bonds (distance) C4'-P energy: -133.589 bonds (distance) P-C4' energy: -132.254 flat angles C4'-P-C4' energy: -133.003 flat angles P-C4'-P energy: -82.862 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: 4.435 (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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1577.112209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.112209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.244021 (E_RNA) where: Base-Base interactions energy: -1043.113 where: short stacking energy: -445.738 Base-Backbone interact. energy: -4.335 local terms energy: -533.796004 where: bonds (distance) C4'-P energy: -118.776 bonds (distance) P-C4' energy: -128.690 flat angles C4'-P-C4' energy: -105.861 flat angles P-C4'-P energy: -72.772 tors. eta vs tors. theta energy: -107.696 Dist. restrs. and SS energy: 4.132 (S_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: 88 Temperature: 1.300000 Total energy: -1418.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.807546 (E_RNA) where: Base-Base interactions energy: -958.676 where: short stacking energy: -414.072 Base-Backbone interact. energy: 1.627 local terms energy: -466.758292 where: bonds (distance) C4'-P energy: -84.089 bonds (distance) P-C4' energy: -102.825 flat angles C4'-P-C4' energy: -123.579 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -95.483 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1183.201676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.201676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.440778 (E_RNA) where: Base-Base interactions energy: -759.426 where: short stacking energy: -296.305 Base-Backbone interact. energy: -4.045 local terms energy: -432.969402 where: bonds (distance) C4'-P energy: -102.974 bonds (distance) P-C4' energy: -102.850 flat angles C4'-P-C4' energy: -98.254 flat angles P-C4'-P energy: -58.125 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 13.239 (S_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: 89 Temperature: 0.900000 Total energy: -2312.785066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.785066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.251098 (E_RNA) where: Base-Base interactions energy: -1586.778 where: short stacking energy: -680.474 Base-Backbone interact. energy: -2.471 local terms energy: -732.002260 where: bonds (distance) C4'-P energy: -130.351 bonds (distance) P-C4' energy: -126.652 flat angles C4'-P-C4' energy: -156.280 flat angles P-C4'-P energy: -98.908 tors. eta vs tors. theta energy: -219.812 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2258.553295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.553295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.346526 (E_RNA) where: Base-Base interactions energy: -1525.061 where: short stacking energy: -685.540 Base-Backbone interact. energy: -4.226 local terms energy: -735.059537 where: bonds (distance) C4'-P energy: -148.124 bonds (distance) P-C4' energy: -119.920 flat angles C4'-P-C4' energy: -156.819 flat angles P-C4'-P energy: -102.468 tors. eta vs tors. theta energy: -207.728 Dist. restrs. and SS energy: 5.793 (S_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: 89 Temperature: 1.000000 Total energy: -2124.067174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.067174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.834167 (E_RNA) where: Base-Base interactions energy: -1407.813 where: short stacking energy: -624.887 Base-Backbone interact. energy: -1.848 local terms energy: -718.172877 where: bonds (distance) C4'-P energy: -130.402 bonds (distance) P-C4' energy: -140.953 flat angles C4'-P-C4' energy: -141.576 flat angles P-C4'-P energy: -104.823 tors. eta vs tors. theta energy: -200.419 Dist. restrs. and SS energy: 3.767 (S_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: 89 Temperature: 1.050000 Total energy: -1901.159509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.159509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.405643 (E_RNA) where: Base-Base interactions energy: -1290.583 where: short stacking energy: -532.876 Base-Backbone interact. energy: 1.762 local terms energy: -632.584635 where: bonds (distance) C4'-P energy: -117.971 bonds (distance) P-C4' energy: -129.645 flat angles C4'-P-C4' energy: -147.720 flat angles P-C4'-P energy: -84.229 tors. eta vs tors. theta energy: -153.019 Dist. restrs. and SS energy: 20.246 (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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1815.202789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.202789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.796427 (E_RNA) where: Base-Base interactions energy: -1195.196 where: short stacking energy: -518.637 Base-Backbone interact. energy: -1.621 local terms energy: -623.979515 where: bonds (distance) C4'-P energy: -117.744 bonds (distance) P-C4' energy: -133.969 flat angles C4'-P-C4' energy: -142.304 flat angles P-C4'-P energy: -82.129 tors. eta vs tors. theta energy: -147.834 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1748.304508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.538147 (E_RNA) where: Base-Base interactions energy: -1173.609 where: short stacking energy: -460.227 Base-Backbone interact. energy: -0.953 local terms energy: -578.976112 where: bonds (distance) C4'-P energy: -100.517 bonds (distance) P-C4' energy: -138.494 flat angles C4'-P-C4' energy: -145.103 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -125.032 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1524.176277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.884254 (E_RNA) where: Base-Base interactions energy: -989.901 where: short stacking energy: -437.079 Base-Backbone interact. energy: 1.596 local terms energy: -539.579407 where: bonds (distance) C4'-P energy: -91.331 bonds (distance) P-C4' energy: -120.456 flat angles C4'-P-C4' energy: -122.969 flat angles P-C4'-P energy: -102.381 tors. eta vs tors. theta energy: -102.443 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1489.568763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.568763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.951985 (E_RNA) where: Base-Base interactions energy: -979.084 where: short stacking energy: -416.532 Base-Backbone interact. energy: -2.772 local terms energy: -511.096484 where: bonds (distance) C4'-P energy: -112.738 bonds (distance) P-C4' energy: -109.061 flat angles C4'-P-C4' energy: -124.067 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -102.677 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1406.169213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.169213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.270524 (E_RNA) where: Base-Base interactions energy: -935.123 where: short stacking energy: -414.362 Base-Backbone interact. energy: 1.498 local terms energy: -481.646190 where: bonds (distance) C4'-P energy: -118.907 bonds (distance) P-C4' energy: -118.742 flat angles C4'-P-C4' energy: -105.094 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -93.994 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1190.114493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.114493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.835425 (E_RNA) where: Base-Base interactions energy: -758.856 where: short stacking energy: -334.236 Base-Backbone interact. energy: 0.394 local terms energy: -449.373362 where: bonds (distance) C4'-P energy: -102.413 bonds (distance) P-C4' energy: -111.632 flat angles C4'-P-C4' energy: -99.363 flat angles P-C4'-P energy: -67.888 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 17.721 (S_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: 90 Temperature: 0.900000 Total energy: -2333.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.701649 (E_RNA) where: Base-Base interactions energy: -1596.774 where: short stacking energy: -676.039 Base-Backbone interact. energy: -2.093 local terms energy: -744.834315 where: bonds (distance) C4'-P energy: -135.866 bonds (distance) P-C4' energy: -138.999 flat angles C4'-P-C4' energy: -154.972 flat angles P-C4'-P energy: -105.773 tors. eta vs tors. theta energy: -209.223 Dist. restrs. and SS energy: 10.413 (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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2289.188590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.188590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.361833 (E_RNA) where: Base-Base interactions energy: -1531.676 where: short stacking energy: -675.781 Base-Backbone interact. energy: -1.691 local terms energy: -759.994374 where: bonds (distance) C4'-P energy: -140.820 bonds (distance) P-C4' energy: -130.488 flat angles C4'-P-C4' energy: -162.342 flat angles P-C4'-P energy: -109.668 tors. eta vs tors. theta energy: -216.676 Dist. restrs. and SS energy: 4.173 (S_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: 90 Temperature: 1.000000 Total energy: -2122.160311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.160311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.983777 (E_RNA) where: Base-Base interactions energy: -1422.329 where: short stacking energy: -615.111 Base-Backbone interact. energy: 0.330 local terms energy: -702.984049 where: bonds (distance) C4'-P energy: -136.683 bonds (distance) P-C4' energy: -129.009 flat angles C4'-P-C4' energy: -141.206 flat angles P-C4'-P energy: -106.839 tors. eta vs tors. theta energy: -189.247 Dist. restrs. and SS energy: 2.823 (S_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: 90 Temperature: 1.050000 Total energy: -1989.730172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.730172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.202712 (E_RNA) where: Base-Base interactions energy: -1350.830 where: short stacking energy: -566.712 Base-Backbone interact. energy: 2.071 local terms energy: -654.444474 where: bonds (distance) C4'-P energy: -133.395 bonds (distance) P-C4' energy: -135.121 flat angles C4'-P-C4' energy: -142.781 flat angles P-C4'-P energy: -75.906 tors. eta vs tors. theta energy: -167.243 Dist. restrs. and SS energy: 13.473 (S_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: 90 Temperature: 1.100000 Total energy: -1803.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.164413 (E_RNA) where: Base-Base interactions energy: -1175.945 where: short stacking energy: -497.850 Base-Backbone interact. energy: -2.046 local terms energy: -629.173481 where: bonds (distance) C4'-P energy: -127.076 bonds (distance) P-C4' energy: -124.932 flat angles C4'-P-C4' energy: -148.771 flat angles P-C4'-P energy: -83.120 tors. eta vs tors. theta energy: -145.274 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1782.069112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.069112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.221347 (E_RNA) where: Base-Base interactions energy: -1185.886 where: short stacking energy: -496.942 Base-Backbone interact. energy: 2.997 local terms energy: -601.331953 where: bonds (distance) C4'-P energy: -126.018 bonds (distance) P-C4' energy: -128.386 flat angles C4'-P-C4' energy: -126.357 flat angles P-C4'-P energy: -88.276 tors. eta vs tors. theta energy: -132.295 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: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1563.667841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.667841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.476609 (E_RNA) where: Base-Base interactions energy: -993.537 where: short stacking energy: -440.837 Base-Backbone interact. energy: -1.081 local terms energy: -571.858645 where: bonds (distance) C4'-P energy: -125.096 bonds (distance) P-C4' energy: -124.670 flat angles C4'-P-C4' energy: -138.182 flat angles P-C4'-P energy: -77.472 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: 2.809 (S_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: -1459.128829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.128829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.957522 (E_RNA) where: Base-Base interactions energy: -969.255 where: short stacking energy: -377.286 Base-Backbone interact. energy: 4.313 local terms energy: -505.015026 where: bonds (distance) C4'-P energy: -107.842 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -94.493 flat angles P-C4'-P energy: -73.422 tors. eta vs tors. theta energy: -97.815 Dist. restrs. and SS energy: 10.829 (S_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: 90 Temperature: 1.300000 Total energy: -1432.553212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.553212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.112722 (E_RNA) where: Base-Base interactions energy: -947.230 where: short stacking energy: -397.925 Base-Backbone interact. energy: -3.274 local terms energy: -486.608357 where: bonds (distance) C4'-P energy: -108.939 bonds (distance) P-C4' energy: -101.435 flat angles C4'-P-C4' energy: -101.521 flat angles P-C4'-P energy: -75.486 tors. eta vs tors. theta energy: -99.227 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1224.229323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.229323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.032042 (E_RNA) where: Base-Base interactions energy: -762.581 where: short stacking energy: -322.777 Base-Backbone interact. energy: -3.224 local terms energy: -487.227740 where: bonds (distance) C4'-P energy: -98.623 bonds (distance) P-C4' energy: -129.222 flat angles C4'-P-C4' energy: -121.395 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 28.803 (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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2322.262156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.262156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.628186 (E_RNA) where: Base-Base interactions energy: -1581.814 where: short stacking energy: -665.625 Base-Backbone interact. energy: -2.293 local terms energy: -744.520731 where: bonds (distance) C4'-P energy: -138.394 bonds (distance) P-C4' energy: -146.243 flat angles C4'-P-C4' energy: -162.373 flat angles P-C4'-P energy: -86.862 tors. eta vs tors. theta energy: -210.648 Dist. restrs. and SS energy: 6.366 (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: 91 Temperature: 0.950000 Total energy: -2242.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.041847 (E_RNA) where: Base-Base interactions energy: -1519.195 where: short stacking energy: -676.365 Base-Backbone interact. energy: 0.747 local terms energy: -727.594225 where: bonds (distance) C4'-P energy: -129.388 bonds (distance) P-C4' energy: -128.194 flat angles C4'-P-C4' energy: -153.948 flat angles P-C4'-P energy: -107.138 tors. eta vs tors. theta energy: -208.927 Dist. restrs. and SS energy: 3.642 (S_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: 91 Temperature: 1.000000 Total energy: -2099.094940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.094940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.576235 (E_RNA) where: Base-Base interactions energy: -1422.314 where: short stacking energy: -605.076 Base-Backbone interact. energy: -2.153 local terms energy: -683.109455 where: bonds (distance) C4'-P energy: -139.272 bonds (distance) P-C4' energy: -122.888 flat angles C4'-P-C4' energy: -162.164 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -181.288 Dist. restrs. and SS energy: 8.481 (S_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: 91 Temperature: 1.050000 Total energy: -2004.084702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.084702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.096659 (E_RNA) where: Base-Base interactions energy: -1374.643 where: short stacking energy: -538.257 Base-Backbone interact. energy: -2.519 local terms energy: -641.934575 where: bonds (distance) C4'-P energy: -126.556 bonds (distance) P-C4' energy: -136.953 flat angles C4'-P-C4' energy: -135.816 flat angles P-C4'-P energy: -88.172 tors. eta vs tors. theta energy: -154.437 Dist. restrs. and SS energy: 15.012 (S_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: 91 Temperature: 1.100000 Total energy: -1869.882976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.882976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.154080 (E_RNA) where: Base-Base interactions energy: -1231.442 where: short stacking energy: -544.986 Base-Backbone interact. energy: -1.717 local terms energy: -639.995077 where: bonds (distance) C4'-P energy: -130.061 bonds (distance) P-C4' energy: -131.040 flat angles C4'-P-C4' energy: -147.603 flat angles P-C4'-P energy: -81.953 tors. eta vs tors. theta energy: -149.339 Dist. restrs. and SS energy: 3.271 (S_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: 91 Temperature: 1.150000 Total energy: -1780.174690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.174690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.033336 (E_RNA) where: Base-Base interactions energy: -1184.973 where: short stacking energy: -497.994 Base-Backbone interact. energy: -1.086 local terms energy: -596.974078 where: bonds (distance) C4'-P energy: -126.156 bonds (distance) P-C4' energy: -119.997 flat angles C4'-P-C4' energy: -132.112 flat angles P-C4'-P energy: -68.045 tors. eta vs tors. theta energy: -150.664 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1576.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.972427 (E_RNA) where: Base-Base interactions energy: -1025.111 where: short stacking energy: -441.950 Base-Backbone interact. energy: -2.424 local terms energy: -553.437097 where: bonds (distance) C4'-P energy: -121.299 bonds (distance) P-C4' energy: -129.594 flat angles C4'-P-C4' energy: -120.202 flat angles P-C4'-P energy: -69.093 tors. eta vs tors. theta energy: -113.250 Dist. restrs. and SS energy: 4.240 (S_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: 91 Temperature: 1.250000 Total energy: -1437.490949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.490949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.605670 (E_RNA) where: Base-Base interactions energy: -933.890 where: short stacking energy: -395.688 Base-Backbone interact. energy: 0.268 local terms energy: -509.983675 where: bonds (distance) C4'-P energy: -118.853 bonds (distance) P-C4' energy: -118.881 flat angles C4'-P-C4' energy: -126.027 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -90.825 Dist. restrs. and SS energy: 6.115 (S_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: 91 Temperature: 1.300000 Total energy: -1429.813811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.813811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.581082 (E_RNA) where: Base-Base interactions energy: -946.707 where: short stacking energy: -382.312 Base-Backbone interact. energy: 0.383 local terms energy: -497.257057 where: bonds (distance) C4'-P energy: -105.632 bonds (distance) P-C4' energy: -129.064 flat angles C4'-P-C4' energy: -119.435 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -85.872 Dist. restrs. and SS energy: 13.767 (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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1228.889267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.889267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.594366 (E_RNA) where: Base-Base interactions energy: -791.710 where: short stacking energy: -330.151 Base-Backbone interact. energy: 6.251 local terms energy: -453.135312 where: bonds (distance) C4'-P energy: -86.127 bonds (distance) P-C4' energy: -138.773 flat angles C4'-P-C4' energy: -107.219 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 9.705 (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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2335.258397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.258397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.904431 (E_RNA) where: Base-Base interactions energy: -1575.017 where: short stacking energy: -662.855 Base-Backbone interact. energy: -5.665 local terms energy: -762.221910 where: bonds (distance) C4'-P energy: -144.036 bonds (distance) P-C4' energy: -144.442 flat angles C4'-P-C4' energy: -161.710 flat angles P-C4'-P energy: -105.644 tors. eta vs tors. theta energy: -206.390 Dist. restrs. and SS energy: 7.646 (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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2231.523522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.523522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.138847 (E_RNA) where: Base-Base interactions energy: -1488.170 where: short stacking energy: -643.753 Base-Backbone interact. energy: -2.747 local terms energy: -745.222374 where: bonds (distance) C4'-P energy: -138.508 bonds (distance) P-C4' energy: -128.225 flat angles C4'-P-C4' energy: -162.771 flat angles P-C4'-P energy: -116.197 tors. eta vs tors. theta energy: -199.522 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2154.645738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.645738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.493455 (E_RNA) where: Base-Base interactions energy: -1432.128 where: short stacking energy: -628.082 Base-Backbone interact. energy: -3.903 local terms energy: -726.462006 where: bonds (distance) C4'-P energy: -135.542 bonds (distance) P-C4' energy: -141.388 flat angles C4'-P-C4' energy: -157.998 flat angles P-C4'-P energy: -97.906 tors. eta vs tors. theta energy: -193.627 Dist. restrs. and SS energy: 7.848 (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: 92 Temperature: 1.050000 Total energy: -1953.365673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.365673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.619014 (E_RNA) where: Base-Base interactions energy: -1322.311 where: short stacking energy: -536.014 Base-Backbone interact. energy: -1.087 local terms energy: -647.221517 where: bonds (distance) C4'-P energy: -131.293 bonds (distance) P-C4' energy: -134.345 flat angles C4'-P-C4' energy: -158.473 flat angles P-C4'-P energy: -70.154 tors. eta vs tors. theta energy: -152.957 Dist. restrs. and SS energy: 17.253 (S_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: 92 Temperature: 1.100000 Total energy: -1905.799332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.799332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.035126 (E_RNA) where: Base-Base interactions energy: -1274.980 where: short stacking energy: -578.615 Base-Backbone interact. energy: -1.267 local terms energy: -638.788594 where: bonds (distance) C4'-P energy: -119.121 bonds (distance) P-C4' energy: -132.671 flat angles C4'-P-C4' energy: -137.394 flat angles P-C4'-P energy: -88.518 tors. eta vs tors. theta energy: -161.084 Dist. restrs. and SS energy: 9.236 (S_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: 92 Temperature: 1.150000 Total energy: -1697.618630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.618630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.389318 (E_RNA) where: Base-Base interactions energy: -1105.475 where: short stacking energy: -471.246 Base-Backbone interact. energy: -4.078 local terms energy: -589.837007 where: bonds (distance) C4'-P energy: -134.349 bonds (distance) P-C4' energy: -129.742 flat angles C4'-P-C4' energy: -134.320 flat angles P-C4'-P energy: -76.335 tors. eta vs tors. theta energy: -115.091 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1569.400585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.400585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.602992 (E_RNA) where: Base-Base interactions energy: -1031.981 where: short stacking energy: -453.496 Base-Backbone interact. energy: -3.224 local terms energy: -537.398122 where: bonds (distance) C4'-P energy: -115.421 bonds (distance) P-C4' energy: -121.659 flat angles C4'-P-C4' energy: -122.316 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -111.662 Dist. restrs. and SS energy: 3.202 (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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1376.802198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.802198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.806822 (E_RNA) where: Base-Base interactions energy: -856.863 where: short stacking energy: -384.154 Base-Backbone interact. energy: -1.735 local terms energy: -524.208443 where: bonds (distance) C4'-P energy: -118.681 bonds (distance) P-C4' energy: -126.642 flat angles C4'-P-C4' energy: -116.357 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -89.276 Dist. restrs. and SS energy: 6.005 (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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1515.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.758003 (E_RNA) where: Base-Base interactions energy: -1029.065 where: short stacking energy: -404.146 Base-Backbone interact. energy: -1.859 local terms energy: -488.833387 where: bonds (distance) C4'-P energy: -103.105 bonds (distance) P-C4' energy: -118.895 flat angles C4'-P-C4' energy: -98.428 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -95.848 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1262.603902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.603902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.859432 (E_RNA) where: Base-Base interactions energy: -833.676 where: short stacking energy: -349.467 Base-Backbone interact. energy: 8.825 local terms energy: -459.007746 where: bonds (distance) C4'-P energy: -101.037 bonds (distance) P-C4' energy: -95.976 flat angles C4'-P-C4' energy: -124.519 flat angles P-C4'-P energy: -57.567 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: 21.256 (S_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: 93 Temperature: 0.900000 Total energy: -2318.863629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.863629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.866125 (E_RNA) where: Base-Base interactions energy: -1582.926 where: short stacking energy: -690.003 Base-Backbone interact. energy: -2.986 local terms energy: -743.953579 where: bonds (distance) C4'-P energy: -129.010 bonds (distance) P-C4' energy: -126.857 flat angles C4'-P-C4' energy: -157.515 flat angles P-C4'-P energy: -120.287 tors. eta vs tors. theta energy: -210.284 Dist. restrs. and SS energy: 11.002 (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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2239.676992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.146088 (E_RNA) where: Base-Base interactions energy: -1501.418 where: short stacking energy: -665.569 Base-Backbone interact. energy: -1.382 local terms energy: -742.345577 where: bonds (distance) C4'-P energy: -121.164 bonds (distance) P-C4' energy: -131.477 flat angles C4'-P-C4' energy: -165.408 flat angles P-C4'-P energy: -106.436 tors. eta vs tors. theta energy: -217.860 Dist. restrs. and SS energy: 5.469 (S_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: 93 Temperature: 1.000000 Total energy: -2081.467536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.467536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.262389 (E_RNA) where: Base-Base interactions energy: -1391.980 where: short stacking energy: -636.946 Base-Backbone interact. energy: -1.014 local terms energy: -695.268830 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -140.170 flat angles C4'-P-C4' energy: -152.021 flat angles P-C4'-P energy: -93.254 tors. eta vs tors. theta energy: -195.114 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2003.840386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.840386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.291303 (E_RNA) where: Base-Base interactions energy: -1308.729 where: short stacking energy: -596.009 Base-Backbone interact. energy: -3.036 local terms energy: -696.526587 where: bonds (distance) C4'-P energy: -139.838 bonds (distance) P-C4' energy: -126.443 flat angles C4'-P-C4' energy: -142.165 flat angles P-C4'-P energy: -103.345 tors. eta vs tors. theta energy: -184.735 Dist. restrs. and SS energy: 4.451 (S_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: 93 Temperature: 1.100000 Total energy: -1913.297830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.297830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.439621 (E_RNA) where: Base-Base interactions energy: -1315.740 where: short stacking energy: -552.715 Base-Backbone interact. energy: 1.758 local terms energy: -619.457951 where: bonds (distance) C4'-P energy: -118.240 bonds (distance) P-C4' energy: -132.556 flat angles C4'-P-C4' energy: -124.329 flat angles P-C4'-P energy: -88.319 tors. eta vs tors. theta energy: -156.014 Dist. restrs. and SS energy: 20.142 (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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1700.862360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.862360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.109043 (E_RNA) where: Base-Base interactions energy: -1108.759 where: short stacking energy: -448.842 Base-Backbone interact. energy: -3.300 local terms energy: -592.050063 where: bonds (distance) C4'-P energy: -123.877 bonds (distance) P-C4' energy: -130.945 flat angles C4'-P-C4' energy: -130.534 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -119.358 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1570.135044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.135044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.083036 (E_RNA) where: Base-Base interactions energy: -1043.934 where: short stacking energy: -444.482 Base-Backbone interact. energy: -4.686 local terms energy: -528.463177 where: bonds (distance) C4'-P energy: -124.680 bonds (distance) P-C4' energy: -96.716 flat angles C4'-P-C4' energy: -130.448 flat angles P-C4'-P energy: -70.529 tors. eta vs tors. theta energy: -106.090 Dist. restrs. and SS energy: 6.948 (S_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: -1566.037085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.037085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.512734 (E_RNA) where: Base-Base interactions energy: -1046.013 where: short stacking energy: -446.468 Base-Backbone interact. energy: -3.142 local terms energy: -522.357851 where: bonds (distance) C4'-P energy: -107.466 bonds (distance) P-C4' energy: -124.852 flat angles C4'-P-C4' energy: -118.071 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -96.890 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1353.185841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.185841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.179290 (E_RNA) where: Base-Base interactions energy: -876.854 where: short stacking energy: -356.659 Base-Backbone interact. energy: 2.221 local terms energy: -482.545918 where: bonds (distance) C4'-P energy: -113.686 bonds (distance) P-C4' energy: -106.378 flat angles C4'-P-C4' energy: -112.897 flat angles P-C4'-P energy: -69.116 tors. eta vs tors. theta energy: -80.468 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: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1260.135572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.135572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.586057 (E_RNA) where: Base-Base interactions energy: -816.449 where: short stacking energy: -333.159 Base-Backbone interact. energy: -1.009 local terms energy: -455.128231 where: bonds (distance) C4'-P energy: -100.120 bonds (distance) P-C4' energy: -104.930 flat angles C4'-P-C4' energy: -105.454 flat angles P-C4'-P energy: -73.921 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: 12.450 (S_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: 94 Temperature: 0.900000 Total energy: -2294.232718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.232718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.184716 (E_RNA) where: Base-Base interactions energy: -1569.068 where: short stacking energy: -680.079 Base-Backbone interact. energy: -5.089 local terms energy: -728.028010 where: bonds (distance) C4'-P energy: -131.869 bonds (distance) P-C4' energy: -142.089 flat angles C4'-P-C4' energy: -151.656 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -205.818 Dist. restrs. and SS energy: 7.952 (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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2225.038653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.038653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.583646 (E_RNA) where: Base-Base interactions energy: -1499.016 where: short stacking energy: -677.490 Base-Backbone interact. energy: -3.051 local terms energy: -728.516256 where: bonds (distance) C4'-P energy: -134.744 bonds (distance) P-C4' energy: -130.006 flat angles C4'-P-C4' energy: -149.382 flat angles P-C4'-P energy: -101.286 tors. eta vs tors. theta energy: -213.099 Dist. restrs. and SS energy: 5.545 (S_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: 94 Temperature: 1.000000 Total energy: -2096.046455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.046455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.512936 (E_RNA) where: Base-Base interactions energy: -1389.887 where: short stacking energy: -623.762 Base-Backbone interact. energy: -2.662 local terms energy: -706.963828 where: bonds (distance) C4'-P energy: -127.898 bonds (distance) P-C4' energy: -137.173 flat angles C4'-P-C4' energy: -152.747 flat angles P-C4'-P energy: -109.381 tors. eta vs tors. theta energy: -179.766 Dist. restrs. and SS energy: 3.466 (S_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: 94 Temperature: 1.050000 Total energy: -1989.438755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.131156 (E_RNA) where: Base-Base interactions energy: -1342.366 where: short stacking energy: -588.659 Base-Backbone interact. energy: 0.424 local terms energy: -660.188877 where: bonds (distance) C4'-P energy: -104.180 bonds (distance) P-C4' energy: -149.442 flat angles C4'-P-C4' energy: -129.962 flat angles P-C4'-P energy: -98.852 tors. eta vs tors. theta energy: -177.752 Dist. restrs. and SS energy: 12.692 (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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1911.539315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.539315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.565612 (E_RNA) where: Base-Base interactions energy: -1288.830 where: short stacking energy: -533.995 Base-Backbone interact. energy: -3.961 local terms energy: -633.775491 where: bonds (distance) C4'-P energy: -127.795 bonds (distance) P-C4' energy: -124.567 flat angles C4'-P-C4' energy: -137.129 flat angles P-C4'-P energy: -81.882 tors. eta vs tors. theta energy: -162.403 Dist. restrs. and SS energy: 15.026 (S_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: 94 Temperature: 1.150000 Total energy: -1667.855250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.855250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.679631 (E_RNA) where: Base-Base interactions energy: -1084.818 where: short stacking energy: -460.945 Base-Backbone interact. energy: -4.070 local terms energy: -581.792519 where: bonds (distance) C4'-P energy: -108.607 bonds (distance) P-C4' energy: -142.689 flat angles C4'-P-C4' energy: -140.646 flat angles P-C4'-P energy: -71.029 tors. eta vs tors. theta energy: -118.821 Dist. restrs. and SS energy: 2.824 (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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1523.819823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.819823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.586110 (E_RNA) where: Base-Base interactions energy: -990.895 where: short stacking energy: -425.576 Base-Backbone interact. energy: -1.569 local terms energy: -535.122218 where: bonds (distance) C4'-P energy: -129.875 bonds (distance) P-C4' energy: -124.816 flat angles C4'-P-C4' energy: -116.869 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -106.976 Dist. restrs. and SS energy: 3.766 (S_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: 94 Temperature: 1.250000 Total energy: -1555.129043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.129043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.995976 (E_RNA) where: Base-Base interactions energy: -1027.318 where: short stacking energy: -431.815 Base-Backbone interact. energy: -0.904 local terms energy: -540.774394 where: bonds (distance) C4'-P energy: -118.290 bonds (distance) P-C4' energy: -121.336 flat angles C4'-P-C4' energy: -119.175 flat angles P-C4'-P energy: -83.596 tors. eta vs tors. theta energy: -98.377 Dist. restrs. and SS energy: 13.867 (S_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: 94 Temperature: 1.300000 Total energy: -1412.516024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.516024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.332338 (E_RNA) where: Base-Base interactions energy: -924.599 where: short stacking energy: -399.798 Base-Backbone interact. energy: 7.319 local terms energy: -503.052838 where: bonds (distance) C4'-P energy: -108.451 bonds (distance) P-C4' energy: -99.463 flat angles C4'-P-C4' energy: -121.828 flat angles P-C4'-P energy: -77.154 tors. eta vs tors. theta energy: -96.157 Dist. restrs. and SS energy: 7.816 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1222.926924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.926924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.666624 (E_RNA) where: Base-Base interactions energy: -797.534 where: short stacking energy: -328.907 Base-Backbone interact. energy: 4.473 local terms energy: -446.605179 where: bonds (distance) C4'-P energy: -99.834 bonds (distance) P-C4' energy: -115.469 flat angles C4'-P-C4' energy: -100.984 flat angles P-C4'-P energy: -72.459 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 16.740 (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: 95 Temperature: 0.900000 Total energy: -2305.749882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.749882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.998770 (E_RNA) where: Base-Base interactions energy: -1552.036 where: short stacking energy: -662.454 Base-Backbone interact. energy: -5.671 local terms energy: -754.292398 where: bonds (distance) C4'-P energy: -140.037 bonds (distance) P-C4' energy: -131.319 flat angles C4'-P-C4' energy: -156.464 flat angles P-C4'-P energy: -115.238 tors. eta vs tors. theta energy: -211.234 Dist. restrs. and SS energy: 6.249 (S_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: 95 Temperature: 0.950000 Total energy: -2272.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.762348 (E_RNA) where: Base-Base interactions energy: -1526.874 where: short stacking energy: -676.308 Base-Backbone interact. energy: -1.742 local terms energy: -748.146412 where: bonds (distance) C4'-P energy: -135.384 bonds (distance) P-C4' energy: -138.840 flat angles C4'-P-C4' energy: -154.694 flat angles P-C4'-P energy: -104.172 tors. eta vs tors. theta energy: -215.056 Dist. restrs. and SS energy: 3.822 (S_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: 95 Temperature: 1.000000 Total energy: -2109.187559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.187559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.553544 (E_RNA) where: Base-Base interactions energy: -1417.168 where: short stacking energy: -631.381 Base-Backbone interact. energy: -0.023 local terms energy: -695.362465 where: bonds (distance) C4'-P energy: -130.498 bonds (distance) P-C4' energy: -144.390 flat angles C4'-P-C4' energy: -140.134 flat angles P-C4'-P energy: -91.255 tors. eta vs tors. theta energy: -189.086 Dist. restrs. and SS energy: 3.366 (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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1999.775143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.775143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.134371 (E_RNA) where: Base-Base interactions energy: -1342.900 where: short stacking energy: -581.567 Base-Backbone interact. energy: -2.021 local terms energy: -665.213719 where: bonds (distance) C4'-P energy: -134.508 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -152.797 flat angles P-C4'-P energy: -85.835 tors. eta vs tors. theta energy: -154.227 Dist. restrs. and SS energy: 10.359 (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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1886.179798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.179798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.476067 (E_RNA) where: Base-Base interactions energy: -1287.417 where: short stacking energy: -528.978 Base-Backbone interact. energy: 0.638 local terms energy: -609.697222 where: bonds (distance) C4'-P energy: -122.209 bonds (distance) P-C4' energy: -120.681 flat angles C4'-P-C4' energy: -144.868 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -149.478 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1662.085258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.085258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.399133 (E_RNA) where: Base-Base interactions energy: -1105.204 where: short stacking energy: -458.194 Base-Backbone interact. energy: 1.504 local terms energy: -561.698652 where: bonds (distance) C4'-P energy: -111.094 bonds (distance) P-C4' energy: -123.898 flat angles C4'-P-C4' energy: -126.546 flat angles P-C4'-P energy: -85.120 tors. eta vs tors. theta energy: -115.041 Dist. restrs. and SS energy: 3.314 (S_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: 95 Temperature: 1.200000 Total energy: -1576.713941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.713941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.020374 (E_RNA) where: Base-Base interactions energy: -1037.177 where: short stacking energy: -412.398 Base-Backbone interact. energy: 0.184 local terms energy: -549.027876 where: bonds (distance) C4'-P energy: -110.084 bonds (distance) P-C4' energy: -106.313 flat angles C4'-P-C4' energy: -130.548 flat angles P-C4'-P energy: -89.812 tors. eta vs tors. theta energy: -112.271 Dist. restrs. and SS energy: 9.306 (S_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: 95 Temperature: 1.250000 Total energy: -1542.228068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.228068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.896322 (E_RNA) where: Base-Base interactions energy: -1019.170 where: short stacking energy: -450.460 Base-Backbone interact. energy: -0.725 local terms energy: -536.001286 where: bonds (distance) C4'-P energy: -110.742 bonds (distance) P-C4' energy: -121.253 flat angles C4'-P-C4' energy: -111.354 flat angles P-C4'-P energy: -71.468 tors. eta vs tors. theta energy: -121.185 Dist. restrs. and SS energy: 13.668 (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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1464.530058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.530058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.614481 (E_RNA) where: Base-Base interactions energy: -934.623 where: short stacking energy: -388.599 Base-Backbone interact. energy: -2.567 local terms energy: -533.425011 where: bonds (distance) C4'-P energy: -124.440 bonds (distance) P-C4' energy: -128.558 flat angles C4'-P-C4' energy: -105.547 flat angles P-C4'-P energy: -74.555 tors. eta vs tors. theta energy: -100.325 Dist. restrs. and SS energy: 6.084 (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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1255.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.531219 (E_RNA) where: Base-Base interactions energy: -781.645 where: short stacking energy: -323.853 Base-Backbone interact. energy: 5.334 local terms energy: -501.220317 where: bonds (distance) C4'-P energy: -126.925 bonds (distance) P-C4' energy: -115.918 flat angles C4'-P-C4' energy: -107.010 flat angles P-C4'-P energy: -78.242 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: 22.187 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2349.564116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.503245 (E_RNA) where: Base-Base interactions energy: -1600.482 where: short stacking energy: -658.655 Base-Backbone interact. energy: -8.660 local terms energy: -746.361278 where: bonds (distance) C4'-P energy: -130.646 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -162.842 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -213.731 Dist. restrs. and SS energy: 5.939 (S_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: 96 Temperature: 0.950000 Total energy: -2296.644750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.644750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.133055 (E_RNA) where: Base-Base interactions energy: -1554.124 where: short stacking energy: -690.932 Base-Backbone interact. energy: -3.292 local terms energy: -743.716185 where: bonds (distance) C4'-P energy: -141.318 bonds (distance) P-C4' energy: -137.494 flat angles C4'-P-C4' energy: -150.090 flat angles P-C4'-P energy: -95.051 tors. eta vs tors. theta energy: -219.763 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2092.710836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.710836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.831372 (E_RNA) where: Base-Base interactions energy: -1414.818 where: short stacking energy: -616.028 Base-Backbone interact. energy: -3.973 local terms energy: -677.040672 where: bonds (distance) C4'-P energy: -128.987 bonds (distance) P-C4' energy: -120.874 flat angles C4'-P-C4' energy: -146.748 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -181.322 Dist. restrs. and SS energy: 3.121 (S_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: 96 Temperature: 1.050000 Total energy: -2016.714850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.714850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.709525 (E_RNA) where: Base-Base interactions energy: -1328.044 where: short stacking energy: -593.381 Base-Backbone interact. energy: -2.848 local terms energy: -692.816748 where: bonds (distance) C4'-P energy: -127.355 bonds (distance) P-C4' energy: -143.666 flat angles C4'-P-C4' energy: -147.322 flat angles P-C4'-P energy: -100.127 tors. eta vs tors. theta energy: -174.347 Dist. restrs. and SS energy: 6.995 (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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1906.188711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.188711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.731981 (E_RNA) where: Base-Base interactions energy: -1321.193 where: short stacking energy: -553.033 Base-Backbone interact. energy: 0.368 local terms energy: -595.906304 where: bonds (distance) C4'-P energy: -118.985 bonds (distance) P-C4' energy: -115.215 flat angles C4'-P-C4' energy: -122.368 flat angles P-C4'-P energy: -80.289 tors. eta vs tors. theta energy: -159.050 Dist. restrs. and SS energy: 10.543 (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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1734.353873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.353873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.063840 (E_RNA) where: Base-Base interactions energy: -1146.173 where: short stacking energy: -492.536 Base-Backbone interact. energy: 7.605 local terms energy: -597.495801 where: bonds (distance) C4'-P energy: -125.881 bonds (distance) P-C4' energy: -115.528 flat angles C4'-P-C4' energy: -138.942 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -132.519 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: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1599.777673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.777673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.814014 (E_RNA) where: Base-Base interactions energy: -1085.833 where: short stacking energy: -464.509 Base-Backbone interact. energy: -0.007 local terms energy: -527.974123 where: bonds (distance) C4'-P energy: -106.666 bonds (distance) P-C4' energy: -121.780 flat angles C4'-P-C4' energy: -114.994 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -114.117 Dist. restrs. and SS energy: 14.036 (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: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1534.774158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.774158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.667468 (E_RNA) where: Base-Base interactions energy: -1029.306 where: short stacking energy: -451.223 Base-Backbone interact. energy: 3.975 local terms energy: -522.336076 where: bonds (distance) C4'-P energy: -102.052 bonds (distance) P-C4' energy: -104.894 flat angles C4'-P-C4' energy: -126.436 flat angles P-C4'-P energy: -77.223 tors. eta vs tors. theta energy: -111.731 Dist. restrs. and SS energy: 12.893 (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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1416.840853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.840853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.428526 (E_RNA) where: Base-Base interactions energy: -895.472 where: short stacking energy: -383.724 Base-Backbone interact. energy: -2.521 local terms energy: -527.436092 where: bonds (distance) C4'-P energy: -108.779 bonds (distance) P-C4' energy: -119.238 flat angles C4'-P-C4' energy: -122.125 flat angles P-C4'-P energy: -76.088 tors. eta vs tors. theta energy: -101.205 Dist. restrs. and SS energy: 8.588 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1130.555291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.555291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.336883 (E_RNA) where: Base-Base interactions energy: -730.312 where: short stacking energy: -325.254 Base-Backbone interact. energy: 1.054 local terms energy: -433.078536 where: bonds (distance) C4'-P energy: -95.777 bonds (distance) P-C4' energy: -101.527 flat angles C4'-P-C4' energy: -107.296 flat angles P-C4'-P energy: -72.030 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 31.782 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2343.162640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.162640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.012513 (E_RNA) where: Base-Base interactions energy: -1623.543 where: short stacking energy: -661.304 Base-Backbone interact. energy: 0.324 local terms energy: -724.793733 where: bonds (distance) C4'-P energy: -126.861 bonds (distance) P-C4' energy: -134.349 flat angles C4'-P-C4' energy: -152.690 flat angles P-C4'-P energy: -106.603 tors. eta vs tors. theta energy: -204.291 Dist. restrs. and SS energy: 4.850 (S_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: 97 Temperature: 0.950000 Total energy: -2262.644713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.644713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.507233 (E_RNA) where: Base-Base interactions energy: -1541.604 where: short stacking energy: -673.639 Base-Backbone interact. energy: -1.627 local terms energy: -724.276295 where: bonds (distance) C4'-P energy: -136.331 bonds (distance) P-C4' energy: -126.004 flat angles C4'-P-C4' energy: -142.332 flat angles P-C4'-P energy: -104.654 tors. eta vs tors. theta energy: -214.956 Dist. restrs. and SS energy: 4.863 (S_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: 97 Temperature: 1.000000 Total energy: -2129.743513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.743513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.499786 (E_RNA) where: Base-Base interactions energy: -1452.194 where: short stacking energy: -619.329 Base-Backbone interact. energy: 2.007 local terms energy: -681.312368 where: bonds (distance) C4'-P energy: -125.390 bonds (distance) P-C4' energy: -129.680 flat angles C4'-P-C4' energy: -145.369 flat angles P-C4'-P energy: -107.465 tors. eta vs tors. theta energy: -173.409 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2056.594883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.594883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.977695 (E_RNA) where: Base-Base interactions energy: -1397.399 where: short stacking energy: -637.790 Base-Backbone interact. energy: -1.037 local terms energy: -669.541781 where: bonds (distance) C4'-P energy: -116.452 bonds (distance) P-C4' energy: -122.456 flat angles C4'-P-C4' energy: -152.410 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -180.838 Dist. restrs. and SS energy: 11.383 (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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1865.707193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.707193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.043694 (E_RNA) where: Base-Base interactions energy: -1233.499 where: short stacking energy: -536.801 Base-Backbone interact. energy: 3.620 local terms energy: -649.164665 where: bonds (distance) C4'-P energy: -136.549 bonds (distance) P-C4' energy: -129.837 flat angles C4'-P-C4' energy: -144.642 flat angles P-C4'-P energy: -87.547 tors. eta vs tors. theta energy: -150.589 Dist. restrs. and SS energy: 13.337 (S_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: 97 Temperature: 1.150000 Total energy: -1716.090965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.322539 (E_RNA) where: Base-Base interactions energy: -1132.111 where: short stacking energy: -491.537 Base-Backbone interact. energy: -0.037 local terms energy: -585.173818 where: bonds (distance) C4'-P energy: -95.972 bonds (distance) P-C4' energy: -127.161 flat angles C4'-P-C4' energy: -145.026 flat angles P-C4'-P energy: -85.324 tors. eta vs tors. theta energy: -131.691 Dist. restrs. and SS energy: 1.232 (S_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: 97 Temperature: 1.200000 Total energy: -1622.923214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.923214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.207164 (E_RNA) where: Base-Base interactions energy: -1095.139 where: short stacking energy: -450.271 Base-Backbone interact. energy: 4.323 local terms energy: -539.391118 where: bonds (distance) C4'-P energy: -107.168 bonds (distance) P-C4' energy: -123.225 flat angles C4'-P-C4' energy: -117.905 flat angles P-C4'-P energy: -84.927 tors. eta vs tors. theta energy: -106.166 Dist. restrs. and SS energy: 7.284 (S_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: 97 Temperature: 1.250000 Total energy: -1479.988112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.988112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.479575 (E_RNA) where: Base-Base interactions energy: -975.186 where: short stacking energy: -399.788 Base-Backbone interact. energy: 1.765 local terms energy: -516.059243 where: bonds (distance) C4'-P energy: -107.073 bonds (distance) P-C4' energy: -127.463 flat angles C4'-P-C4' energy: -117.881 flat angles P-C4'-P energy: -62.768 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 9.491 (S_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: 97 Temperature: 1.300000 Total energy: -1444.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.268371 (E_RNA) where: Base-Base interactions energy: -938.007 where: short stacking energy: -423.698 Base-Backbone interact. energy: -1.339 local terms energy: -510.922788 where: bonds (distance) C4'-P energy: -107.785 bonds (distance) P-C4' energy: -101.918 flat angles C4'-P-C4' energy: -117.991 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -103.133 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1128.826472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.826472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.187030 (E_RNA) where: Base-Base interactions energy: -725.385 where: short stacking energy: -290.666 Base-Backbone interact. energy: 5.418 local terms energy: -436.220018 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -110.169 flat angles C4'-P-C4' energy: -116.469 flat angles P-C4'-P energy: -70.475 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 27.361 (S_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: 98 Temperature: 0.900000 Total energy: -2333.802648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.802648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.096669 (E_RNA) where: Base-Base interactions energy: -1562.728 where: short stacking energy: -663.493 Base-Backbone interact. energy: -6.460 local terms energy: -769.909041 where: bonds (distance) C4'-P energy: -138.042 bonds (distance) P-C4' energy: -151.048 flat angles C4'-P-C4' energy: -156.031 flat angles P-C4'-P energy: -112.678 tors. eta vs tors. theta energy: -212.111 Dist. restrs. and SS energy: 5.294 (S_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: 98 Temperature: 0.950000 Total energy: -2289.685434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.685434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.822478 (E_RNA) where: Base-Base interactions energy: -1555.061 where: short stacking energy: -682.640 Base-Backbone interact. energy: -1.215 local terms energy: -737.546375 where: bonds (distance) C4'-P energy: -134.000 bonds (distance) P-C4' energy: -127.089 flat angles C4'-P-C4' energy: -158.305 flat angles P-C4'-P energy: -96.136 tors. eta vs tors. theta energy: -222.016 Dist. restrs. and SS energy: 4.137 (S_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: 98 Temperature: 1.000000 Total energy: -2076.553771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.553771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.995805 (E_RNA) where: Base-Base interactions energy: -1392.482 where: short stacking energy: -604.520 Base-Backbone interact. energy: 0.202 local terms energy: -696.715791 where: bonds (distance) C4'-P energy: -139.375 bonds (distance) P-C4' energy: -141.530 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -93.390 tors. eta vs tors. theta energy: -181.439 Dist. restrs. and SS energy: 12.442 (S_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: 98 Temperature: 1.050000 Total energy: -2033.460085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.460085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.145049 (E_RNA) where: Base-Base interactions energy: -1383.877 where: short stacking energy: -600.630 Base-Backbone interact. energy: -2.858 local terms energy: -653.409205 where: bonds (distance) C4'-P energy: -124.363 bonds (distance) P-C4' energy: -113.201 flat angles C4'-P-C4' energy: -142.269 flat angles P-C4'-P energy: -96.668 tors. eta vs tors. theta energy: -176.908 Dist. restrs. and SS energy: 6.685 (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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1874.840032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.840032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.697780 (E_RNA) where: Base-Base interactions energy: -1276.432 where: short stacking energy: -551.827 Base-Backbone interact. energy: -0.452 local terms energy: -611.814510 where: bonds (distance) C4'-P energy: -110.998 bonds (distance) P-C4' energy: -133.627 flat angles C4'-P-C4' energy: -132.125 flat angles P-C4'-P energy: -76.940 tors. eta vs tors. theta energy: -158.124 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1666.123203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.123203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.424784 (E_RNA) where: Base-Base interactions energy: -1079.605 where: short stacking energy: -446.221 Base-Backbone interact. energy: 0.673 local terms energy: -588.492371 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -131.761 flat angles C4'-P-C4' energy: -127.508 flat angles P-C4'-P energy: -79.479 tors. eta vs tors. theta energy: -121.998 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1651.120102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.120102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.535482 (E_RNA) where: Base-Base interactions energy: -1071.366 where: short stacking energy: -458.775 Base-Backbone interact. energy: -2.144 local terms energy: -588.025510 where: bonds (distance) C4'-P energy: -127.716 bonds (distance) P-C4' energy: -121.257 flat angles C4'-P-C4' energy: -130.090 flat angles P-C4'-P energy: -78.485 tors. eta vs tors. theta energy: -130.477 Dist. restrs. and SS energy: 10.415 (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: 98 Temperature: 1.250000 Total energy: -1466.143348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.143348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.072003 (E_RNA) where: Base-Base interactions energy: -920.921 where: short stacking energy: -400.848 Base-Backbone interact. energy: -2.144 local terms energy: -552.006380 where: bonds (distance) C4'-P energy: -130.054 bonds (distance) P-C4' energy: -112.636 flat angles C4'-P-C4' energy: -132.101 flat angles P-C4'-P energy: -84.985 tors. eta vs tors. theta energy: -92.230 Dist. restrs. and SS energy: 8.929 (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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1424.367552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.367552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.979516 (E_RNA) where: Base-Base interactions energy: -940.356 where: short stacking energy: -417.328 Base-Backbone interact. energy: 3.895 local terms energy: -495.518670 where: bonds (distance) C4'-P energy: -117.641 bonds (distance) P-C4' energy: -105.770 flat angles C4'-P-C4' energy: -110.925 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -103.128 Dist. restrs. and SS energy: 7.612 (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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1193.738207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.738207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.991322 (E_RNA) where: Base-Base interactions energy: -752.617 where: short stacking energy: -317.387 Base-Backbone interact. energy: -5.493 local terms energy: -451.881125 where: bonds (distance) C4'-P energy: -105.863 bonds (distance) P-C4' energy: -105.124 flat angles C4'-P-C4' energy: -110.238 flat angles P-C4'-P energy: -78.102 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 16.253 (S_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: 99 Temperature: 0.900000 Total energy: -2325.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.002885 (E_RNA) where: Base-Base interactions energy: -1566.760 where: short stacking energy: -652.955 Base-Backbone interact. energy: -1.804 local terms energy: -761.439154 where: bonds (distance) C4'-P energy: -143.905 bonds (distance) P-C4' energy: -147.893 flat angles C4'-P-C4' energy: -151.728 flat angles P-C4'-P energy: -109.333 tors. eta vs tors. theta energy: -208.580 Dist. restrs. and SS energy: 4.607 (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: 99 Temperature: 0.950000 Total energy: -2270.360493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.360493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.648928 (E_RNA) where: Base-Base interactions energy: -1534.272 where: short stacking energy: -691.226 Base-Backbone interact. energy: -2.233 local terms energy: -739.144313 where: bonds (distance) C4'-P energy: -129.912 bonds (distance) P-C4' energy: -138.662 flat angles C4'-P-C4' energy: -150.019 flat angles P-C4'-P energy: -108.016 tors. eta vs tors. theta energy: -212.536 Dist. restrs. and SS energy: 5.288 (S_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: 99 Temperature: 1.000000 Total energy: -2077.198834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.198834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.476352 (E_RNA) where: Base-Base interactions energy: -1396.994 where: short stacking energy: -592.963 Base-Backbone interact. energy: 0.650 local terms energy: -692.132112 where: bonds (distance) C4'-P energy: -135.025 bonds (distance) P-C4' energy: -132.005 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -101.545 tors. eta vs tors. theta energy: -174.799 Dist. restrs. and SS energy: 11.278 (S_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: 99 Temperature: 1.050000 Total energy: -2051.238098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.238098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.723771 (E_RNA) where: Base-Base interactions energy: -1413.384 where: short stacking energy: -575.899 Base-Backbone interact. energy: -1.110 local terms energy: -641.229618 where: bonds (distance) C4'-P energy: -115.014 bonds (distance) P-C4' energy: -124.449 flat angles C4'-P-C4' energy: -144.337 flat angles P-C4'-P energy: -82.285 tors. eta vs tors. theta energy: -175.145 Dist. restrs. and SS energy: 4.486 (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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1878.706397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.706397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.168763 (E_RNA) where: Base-Base interactions energy: -1267.091 where: short stacking energy: -554.300 Base-Backbone interact. energy: 1.740 local terms energy: -625.818192 where: bonds (distance) C4'-P energy: -129.889 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -131.677 flat angles P-C4'-P energy: -83.353 tors. eta vs tors. theta energy: -164.866 Dist. restrs. and SS energy: 12.462 (S_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: 99 Temperature: 1.150000 Total energy: -1734.174484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.174484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.020608 (E_RNA) where: Base-Base interactions energy: -1131.341 where: short stacking energy: -503.785 Base-Backbone interact. energy: -0.981 local terms energy: -603.698968 where: bonds (distance) C4'-P energy: -118.846 bonds (distance) P-C4' energy: -129.084 flat angles C4'-P-C4' energy: -129.504 flat angles P-C4'-P energy: -82.534 tors. eta vs tors. theta energy: -143.730 Dist. restrs. and SS energy: 1.846 (S_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: -1593.060276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.060276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.843783 (E_RNA) where: Base-Base interactions energy: -1032.481 where: short stacking energy: -405.141 Base-Backbone interact. energy: -0.792 local terms energy: -566.570681 where: bonds (distance) C4'-P energy: -126.731 bonds (distance) P-C4' energy: -121.243 flat angles C4'-P-C4' energy: -117.814 flat angles P-C4'-P energy: -96.569 tors. eta vs tors. theta energy: -104.214 Dist. restrs. and SS energy: 6.784 (S_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: 99 Temperature: 1.250000 Total energy: -1547.361614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.361614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.310246 (E_RNA) where: Base-Base interactions energy: -1017.740 where: short stacking energy: -455.856 Base-Backbone interact. energy: -0.584 local terms energy: -536.986457 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -119.103 flat angles P-C4'-P energy: -79.331 tors. eta vs tors. theta energy: -106.975 Dist. restrs. and SS energy: 7.949 (S_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: 99 Temperature: 1.300000 Total energy: -1384.663686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.663686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.918621 (E_RNA) where: Base-Base interactions energy: -874.171 where: short stacking energy: -372.236 Base-Backbone interact. energy: -0.130 local terms energy: -514.618129 where: bonds (distance) C4'-P energy: -119.519 bonds (distance) P-C4' energy: -119.450 flat angles C4'-P-C4' energy: -112.881 flat angles P-C4'-P energy: -86.972 tors. eta vs tors. theta energy: -75.796 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1263.721069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.721069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.652303 (E_RNA) where: Base-Base interactions energy: -803.447 where: short stacking energy: -356.855 Base-Backbone interact. energy: 0.105 local terms energy: -471.309995 where: bonds (distance) C4'-P energy: -100.210 bonds (distance) P-C4' energy: -125.807 flat angles C4'-P-C4' energy: -113.522 flat angles P-C4'-P energy: -65.437 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 10.931 (S_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: 100 Temperature: 0.900000 Total energy: -2335.003559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.003559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.198893 (E_RNA) where: Base-Base interactions energy: -1578.257 where: short stacking energy: -700.455 Base-Backbone interact. energy: -4.986 local terms energy: -754.956171 where: bonds (distance) C4'-P energy: -130.468 bonds (distance) P-C4' energy: -142.071 flat angles C4'-P-C4' energy: -163.901 flat angles P-C4'-P energy: -105.594 tors. eta vs tors. theta energy: -212.922 Dist. restrs. and SS energy: 3.195 (S_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: 100 Temperature: 0.950000 Total energy: -2260.505287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.505287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.179246 (E_RNA) where: Base-Base interactions energy: -1531.060 where: short stacking energy: -673.020 Base-Backbone interact. energy: -2.380 local terms energy: -731.739384 where: bonds (distance) C4'-P energy: -136.435 bonds (distance) P-C4' energy: -133.258 flat angles C4'-P-C4' energy: -158.207 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -209.270 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2120.820327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.820327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.068234 (E_RNA) where: Base-Base interactions energy: -1415.615 where: short stacking energy: -628.045 Base-Backbone interact. energy: -0.829 local terms energy: -711.623844 where: bonds (distance) C4'-P energy: -119.860 bonds (distance) P-C4' energy: -139.651 flat angles C4'-P-C4' energy: -155.500 flat angles P-C4'-P energy: -108.580 tors. eta vs tors. theta energy: -188.033 Dist. restrs. and SS energy: 7.248 (S_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: 100 Temperature: 1.050000 Total energy: -2066.184175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.184175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.349826 (E_RNA) where: Base-Base interactions energy: -1389.407 where: short stacking energy: -581.504 Base-Backbone interact. energy: 1.912 local terms energy: -680.854533 where: bonds (distance) C4'-P energy: -137.451 bonds (distance) P-C4' energy: -128.771 flat angles C4'-P-C4' energy: -151.680 flat angles P-C4'-P energy: -95.572 tors. eta vs tors. theta energy: -167.380 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1873.428459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.428459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.370578 (E_RNA) where: Base-Base interactions energy: -1269.440 where: short stacking energy: -506.015 Base-Backbone interact. energy: -2.264 local terms energy: -615.667184 where: bonds (distance) C4'-P energy: -113.783 bonds (distance) P-C4' energy: -130.259 flat angles C4'-P-C4' energy: -140.684 flat angles P-C4'-P energy: -86.417 tors. eta vs tors. theta energy: -144.525 Dist. restrs. and SS energy: 13.942 (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: 100 Temperature: 1.150000 Total energy: -1682.697189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.697189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.060569 (E_RNA) where: Base-Base interactions energy: -1100.727 where: short stacking energy: -487.337 Base-Backbone interact. energy: 11.733 local terms energy: -595.066842 where: bonds (distance) C4'-P energy: -130.928 bonds (distance) P-C4' energy: -122.827 flat angles C4'-P-C4' energy: -125.061 flat angles P-C4'-P energy: -83.562 tors. eta vs tors. theta energy: -132.689 Dist. restrs. and SS energy: 1.363 (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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1567.461405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.461405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.022201 (E_RNA) where: Base-Base interactions energy: -1006.865 where: short stacking energy: -431.163 Base-Backbone interact. energy: -0.240 local terms energy: -574.917137 where: bonds (distance) C4'-P energy: -120.158 bonds (distance) P-C4' energy: -123.854 flat angles C4'-P-C4' energy: -125.457 flat angles P-C4'-P energy: -74.431 tors. eta vs tors. theta energy: -131.017 Dist. restrs. and SS energy: 14.561 (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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1558.491762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.756084 (E_RNA) where: Base-Base interactions energy: -1036.041 where: short stacking energy: -427.641 Base-Backbone interact. energy: -2.126 local terms energy: -524.589382 where: bonds (distance) C4'-P energy: -116.594 bonds (distance) P-C4' energy: -109.729 flat angles C4'-P-C4' energy: -122.649 flat angles P-C4'-P energy: -71.315 tors. eta vs tors. theta energy: -104.302 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1390.956760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.956760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.225608 (E_RNA) where: Base-Base interactions energy: -888.977 where: short stacking energy: -379.149 Base-Backbone interact. energy: 2.095 local terms energy: -520.342918 where: bonds (distance) C4'-P energy: -118.171 bonds (distance) P-C4' energy: -123.635 flat angles C4'-P-C4' energy: -120.554 flat angles P-C4'-P energy: -75.094 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: 16.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1298.113895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.113895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.936067 (E_RNA) where: Base-Base interactions energy: -835.111 where: short stacking energy: -364.016 Base-Backbone interact. energy: -0.203 local terms energy: -476.621918 where: bonds (distance) C4'-P energy: -120.982 bonds (distance) P-C4' energy: -105.022 flat angles C4'-P-C4' energy: -113.299 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: 13.822 (S_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: 101 Temperature: 0.900000 Total energy: -2345.279644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.279644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.168044 (E_RNA) where: Base-Base interactions energy: -1575.696 where: short stacking energy: -715.246 Base-Backbone interact. energy: -1.685 local terms energy: -769.787575 where: bonds (distance) C4'-P energy: -128.441 bonds (distance) P-C4' energy: -138.334 flat angles C4'-P-C4' energy: -164.277 flat angles P-C4'-P energy: -117.616 tors. eta vs tors. theta energy: -221.119 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2300.252601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.252601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.754735 (E_RNA) where: Base-Base interactions energy: -1560.644 where: short stacking energy: -698.693 Base-Backbone interact. energy: -0.329 local terms energy: -743.782290 where: bonds (distance) C4'-P energy: -139.737 bonds (distance) P-C4' energy: -123.595 flat angles C4'-P-C4' energy: -158.880 flat angles P-C4'-P energy: -107.170 tors. eta vs tors. theta energy: -214.400 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2148.928889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.928889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.800847 (E_RNA) where: Base-Base interactions energy: -1443.329 where: short stacking energy: -619.826 Base-Backbone interact. energy: 0.056 local terms energy: -715.527558 where: bonds (distance) C4'-P energy: -145.915 bonds (distance) P-C4' energy: -141.202 flat angles C4'-P-C4' energy: -157.709 flat angles P-C4'-P energy: -92.040 tors. eta vs tors. theta energy: -178.662 Dist. restrs. and SS energy: 9.872 (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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2023.016211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.016211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.192754 (E_RNA) where: Base-Base interactions energy: -1367.070 where: short stacking energy: -564.976 Base-Backbone interact. energy: -0.820 local terms energy: -661.302838 where: bonds (distance) C4'-P energy: -122.960 bonds (distance) P-C4' energy: -140.562 flat angles C4'-P-C4' energy: -141.863 flat angles P-C4'-P energy: -93.079 tors. eta vs tors. theta energy: -162.838 Dist. restrs. and SS energy: 6.177 (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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1870.463702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.463702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.117236 (E_RNA) where: Base-Base interactions energy: -1256.364 where: short stacking energy: -533.955 Base-Backbone interact. energy: -0.851 local terms energy: -630.901492 where: bonds (distance) C4'-P energy: -134.946 bonds (distance) P-C4' energy: -114.863 flat angles C4'-P-C4' energy: -137.752 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -156.730 Dist. restrs. and SS energy: 17.654 (S_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: 101 Temperature: 1.150000 Total energy: -1694.499949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.499949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.951863 (E_RNA) where: Base-Base interactions energy: -1121.822 where: short stacking energy: -473.940 Base-Backbone interact. energy: 0.645 local terms energy: -574.775167 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -119.254 flat angles C4'-P-C4' energy: -136.792 flat angles P-C4'-P energy: -71.393 tors. eta vs tors. theta energy: -125.952 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1619.883161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.883161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.718854 (E_RNA) where: Base-Base interactions energy: -1071.484 where: short stacking energy: -475.458 Base-Backbone interact. energy: -0.361 local terms energy: -565.873556 where: bonds (distance) C4'-P energy: -113.454 bonds (distance) P-C4' energy: -135.043 flat angles C4'-P-C4' energy: -128.740 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -122.695 Dist. restrs. and SS energy: 17.836 (S_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: 101 Temperature: 1.250000 Total energy: -1592.408993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.408993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.893779 (E_RNA) where: Base-Base interactions energy: -1044.384 where: short stacking energy: -442.858 Base-Backbone interact. energy: -2.385 local terms energy: -559.124933 where: bonds (distance) C4'-P energy: -117.507 bonds (distance) P-C4' energy: -100.285 flat angles C4'-P-C4' energy: -124.356 flat angles P-C4'-P energy: -89.458 tors. eta vs tors. theta energy: -127.519 Dist. restrs. and SS energy: 13.485 (S_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: 101 Temperature: 1.300000 Total energy: -1364.472454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.472454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.605166 (E_RNA) where: Base-Base interactions energy: -879.281 where: short stacking energy: -369.151 Base-Backbone interact. energy: -2.190 local terms energy: -495.134539 where: bonds (distance) C4'-P energy: -120.929 bonds (distance) P-C4' energy: -125.980 flat angles C4'-P-C4' energy: -89.829 flat angles P-C4'-P energy: -67.692 tors. eta vs tors. theta energy: -90.704 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1261.210249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.210249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.335749 (E_RNA) where: Base-Base interactions energy: -825.640 where: short stacking energy: -344.314 Base-Backbone interact. energy: 5.343 local terms energy: -451.038430 where: bonds (distance) C4'-P energy: -96.395 bonds (distance) P-C4' energy: -114.035 flat angles C4'-P-C4' energy: -107.398 flat angles P-C4'-P energy: -67.246 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: 10.125 (S_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: 102 Temperature: 0.900000 Total energy: -2356.980167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.980167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.400063 (E_RNA) where: Base-Base interactions energy: -1586.369 where: short stacking energy: -685.394 Base-Backbone interact. energy: -3.279 local terms energy: -769.752441 where: bonds (distance) C4'-P energy: -144.472 bonds (distance) P-C4' energy: -143.014 flat angles C4'-P-C4' energy: -160.345 flat angles P-C4'-P energy: -108.174 tors. eta vs tors. theta energy: -213.746 Dist. restrs. and SS energy: 2.420 (S_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: 102 Temperature: 0.950000 Total energy: -2287.219307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.219307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.606887 (E_RNA) where: Base-Base interactions energy: -1542.076 where: short stacking energy: -685.652 Base-Backbone interact. energy: -2.284 local terms energy: -748.247058 where: bonds (distance) C4'-P energy: -127.387 bonds (distance) P-C4' energy: -144.548 flat angles C4'-P-C4' energy: -156.945 flat angles P-C4'-P energy: -97.470 tors. eta vs tors. theta energy: -221.897 Dist. restrs. and SS energy: 5.388 (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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2128.629152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.370075 (E_RNA) where: Base-Base interactions energy: -1449.917 where: short stacking energy: -609.162 Base-Backbone interact. energy: -4.182 local terms energy: -678.270874 where: bonds (distance) C4'-P energy: -129.799 bonds (distance) P-C4' energy: -122.197 flat angles C4'-P-C4' energy: -149.640 flat angles P-C4'-P energy: -97.006 tors. eta vs tors. theta energy: -179.629 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2030.655377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.655377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.851463 (E_RNA) where: Base-Base interactions energy: -1365.212 where: short stacking energy: -614.655 Base-Backbone interact. energy: 3.084 local terms energy: -672.723721 where: bonds (distance) C4'-P energy: -125.241 bonds (distance) P-C4' energy: -136.132 flat angles C4'-P-C4' energy: -141.129 flat angles P-C4'-P energy: -91.979 tors. eta vs tors. theta energy: -178.241 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1878.906411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.906411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.990981 (E_RNA) where: Base-Base interactions energy: -1264.194 where: short stacking energy: -512.950 Base-Backbone interact. energy: -3.212 local terms energy: -626.584573 where: bonds (distance) C4'-P energy: -128.196 bonds (distance) P-C4' energy: -126.822 flat angles C4'-P-C4' energy: -142.914 flat angles P-C4'-P energy: -72.357 tors. eta vs tors. theta energy: -156.296 Dist. restrs. and SS energy: 15.085 (S_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: 102 Temperature: 1.150000 Total energy: -1742.185026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.185026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.146439 (E_RNA) where: Base-Base interactions energy: -1141.524 where: short stacking energy: -523.370 Base-Backbone interact. energy: 1.835 local terms energy: -604.457190 where: bonds (distance) C4'-P energy: -118.799 bonds (distance) P-C4' energy: -132.224 flat angles C4'-P-C4' energy: -122.351 flat angles P-C4'-P energy: -91.704 tors. eta vs tors. theta energy: -139.379 Dist. restrs. and SS energy: 1.961 (S_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: 102 Temperature: 1.200000 Total energy: -1624.122765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.122765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.305951 (E_RNA) where: Base-Base interactions energy: -1078.707 where: short stacking energy: -465.859 Base-Backbone interact. energy: 1.122 local terms energy: -561.721432 where: bonds (distance) C4'-P energy: -114.887 bonds (distance) P-C4' energy: -129.517 flat angles C4'-P-C4' energy: -129.547 flat angles P-C4'-P energy: -77.201 tors. eta vs tors. theta energy: -110.569 Dist. restrs. and SS energy: 15.183 (S_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: 102 Temperature: 1.250000 Total energy: -1584.382126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.382126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.105780 (E_RNA) where: Base-Base interactions energy: -1030.442 where: short stacking energy: -458.559 Base-Backbone interact. energy: 0.340 local terms energy: -561.003803 where: bonds (distance) C4'-P energy: -121.490 bonds (distance) P-C4' energy: -116.118 flat angles C4'-P-C4' energy: -122.267 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -116.995 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1378.679050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.679050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.038232 (E_RNA) where: Base-Base interactions energy: -912.369 where: short stacking energy: -406.345 Base-Backbone interact. energy: 4.426 local terms energy: -480.096187 where: bonds (distance) C4'-P energy: -120.465 bonds (distance) P-C4' energy: -110.692 flat angles C4'-P-C4' energy: -116.992 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -88.827 Dist. restrs. and SS energy: 9.359 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1357.100037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.100037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.364104 (E_RNA) where: Base-Base interactions energy: -894.699 where: short stacking energy: -402.119 Base-Backbone interact. energy: 0.584 local terms energy: -477.249353 where: bonds (distance) C4'-P energy: -90.559 bonds (distance) P-C4' energy: -127.136 flat angles C4'-P-C4' energy: -88.768 flat angles P-C4'-P energy: -68.987 tors. eta vs tors. theta energy: -101.799 Dist. restrs. and SS energy: 14.264 (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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2338.685819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.685819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.055160 (E_RNA) where: Base-Base interactions energy: -1606.724 where: short stacking energy: -683.923 Base-Backbone interact. energy: -4.165 local terms energy: -729.165991 where: bonds (distance) C4'-P energy: -131.734 bonds (distance) P-C4' energy: -134.124 flat angles C4'-P-C4' energy: -152.594 flat angles P-C4'-P energy: -101.651 tors. eta vs tors. theta energy: -209.063 Dist. restrs. and SS energy: 1.369 (S_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: 103 Temperature: 0.950000 Total energy: -2303.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.603256 (E_RNA) where: Base-Base interactions energy: -1540.583 where: short stacking energy: -663.714 Base-Backbone interact. energy: -2.066 local terms energy: -764.953545 where: bonds (distance) C4'-P energy: -145.003 bonds (distance) P-C4' energy: -145.485 flat angles C4'-P-C4' energy: -162.592 flat angles P-C4'-P energy: -104.777 tors. eta vs tors. theta energy: -207.097 Dist. restrs. and SS energy: 3.620 (S_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: 103 Temperature: 1.000000 Total energy: -2175.160061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.160061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.594667 (E_RNA) where: Base-Base interactions energy: -1484.244 where: short stacking energy: -662.043 Base-Backbone interact. energy: 0.021 local terms energy: -697.371761 where: bonds (distance) C4'-P energy: -127.295 bonds (distance) P-C4' energy: -125.968 flat angles C4'-P-C4' energy: -134.686 flat angles P-C4'-P energy: -105.561 tors. eta vs tors. theta energy: -203.862 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1991.698329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.698329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.636708 (E_RNA) where: Base-Base interactions energy: -1361.328 where: short stacking energy: -600.821 Base-Backbone interact. energy: -1.182 local terms energy: -632.127473 where: bonds (distance) C4'-P energy: -121.623 bonds (distance) P-C4' energy: -127.150 flat angles C4'-P-C4' energy: -141.766 flat angles P-C4'-P energy: -85.488 tors. eta vs tors. theta energy: -156.100 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1836.017688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.017688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.302921 (E_RNA) where: Base-Base interactions energy: -1220.754 where: short stacking energy: -516.719 Base-Backbone interact. energy: -4.900 local terms energy: -630.648685 where: bonds (distance) C4'-P energy: -124.138 bonds (distance) P-C4' energy: -128.978 flat angles C4'-P-C4' energy: -140.214 flat angles P-C4'-P energy: -95.267 tors. eta vs tors. theta energy: -142.051 Dist. restrs. and SS energy: 20.285 (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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1719.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.583112 (E_RNA) where: Base-Base interactions energy: -1109.647 where: short stacking energy: -522.437 Base-Backbone interact. energy: -1.503 local terms energy: -610.433164 where: bonds (distance) C4'-P energy: -129.944 bonds (distance) P-C4' energy: -113.179 flat angles C4'-P-C4' energy: -136.387 flat angles P-C4'-P energy: -80.836 tors. eta vs tors. theta energy: -150.087 Dist. restrs. and SS energy: 2.432 (S_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: 103 Temperature: 1.200000 Total energy: -1606.586850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.586850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.434408 (E_RNA) where: Base-Base interactions energy: -1059.029 where: short stacking energy: -449.611 Base-Backbone interact. energy: 1.988 local terms energy: -566.393097 where: bonds (distance) C4'-P energy: -122.283 bonds (distance) P-C4' energy: -115.414 flat angles C4'-P-C4' energy: -127.913 flat angles P-C4'-P energy: -81.875 tors. eta vs tors. theta energy: -118.908 Dist. restrs. and SS energy: 16.848 (S_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: 103 Temperature: 1.250000 Total energy: -1578.743454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.743454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.864435 (E_RNA) where: Base-Base interactions energy: -1035.568 where: short stacking energy: -397.279 Base-Backbone interact. energy: 0.732 local terms energy: -555.028259 where: bonds (distance) C4'-P energy: -116.017 bonds (distance) P-C4' energy: -130.603 flat angles C4'-P-C4' energy: -118.402 flat angles P-C4'-P energy: -84.441 tors. eta vs tors. theta energy: -105.565 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1352.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.451423 (E_RNA) where: Base-Base interactions energy: -889.786 where: short stacking energy: -377.357 Base-Backbone interact. energy: 4.092 local terms energy: -475.758116 where: bonds (distance) C4'-P energy: -106.101 bonds (distance) P-C4' energy: -103.562 flat angles C4'-P-C4' energy: -115.758 flat angles P-C4'-P energy: -57.779 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 9.338 (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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1357.101245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.101245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.555945 (E_RNA) where: Base-Base interactions energy: -884.415 where: short stacking energy: -379.868 Base-Backbone interact. energy: 2.002 local terms energy: -482.142292 where: bonds (distance) C4'-P energy: -117.403 bonds (distance) P-C4' energy: -106.534 flat angles C4'-P-C4' energy: -107.841 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -88.258 Dist. restrs. and SS energy: 7.455 (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: 104 Temperature: 0.900000 Total energy: -2403.545120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.545120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.747546 (E_RNA) where: Base-Base interactions energy: -1610.321 where: short stacking energy: -722.689 Base-Backbone interact. energy: -5.440 local terms energy: -789.986558 where: bonds (distance) C4'-P energy: -140.403 bonds (distance) P-C4' energy: -140.588 flat angles C4'-P-C4' energy: -165.160 flat angles P-C4'-P energy: -107.072 tors. eta vs tors. theta energy: -236.763 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2298.313646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.313646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.053531 (E_RNA) where: Base-Base interactions energy: -1566.625 where: short stacking energy: -676.340 Base-Backbone interact. energy: -2.048 local terms energy: -732.381369 where: bonds (distance) C4'-P energy: -142.790 bonds (distance) P-C4' energy: -146.698 flat angles C4'-P-C4' energy: -151.070 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -209.137 Dist. restrs. and SS energy: 2.740 (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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2144.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.829117 (E_RNA) where: Base-Base interactions energy: -1466.210 where: short stacking energy: -623.453 Base-Backbone interact. energy: -5.407 local terms energy: -678.211926 where: bonds (distance) C4'-P energy: -122.307 bonds (distance) P-C4' energy: -135.090 flat angles C4'-P-C4' energy: -148.951 flat angles P-C4'-P energy: -95.519 tors. eta vs tors. theta energy: -176.345 Dist. restrs. and SS energy: 5.208 (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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2006.187099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.187099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.089527 (E_RNA) where: Base-Base interactions energy: -1346.847 where: short stacking energy: -576.785 Base-Backbone interact. energy: -1.518 local terms energy: -659.724803 where: bonds (distance) C4'-P energy: -133.857 bonds (distance) P-C4' energy: -136.188 flat angles C4'-P-C4' energy: -127.578 flat angles P-C4'-P energy: -98.567 tors. eta vs tors. theta energy: -163.534 Dist. restrs. and SS energy: 1.902 (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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1790.179181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.179181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.992171 (E_RNA) where: Base-Base interactions energy: -1231.664 where: short stacking energy: -532.558 Base-Backbone interact. energy: 7.538 local terms energy: -578.865953 where: bonds (distance) C4'-P energy: -105.802 bonds (distance) P-C4' energy: -107.141 flat angles C4'-P-C4' energy: -134.860 flat angles P-C4'-P energy: -89.474 tors. eta vs tors. theta energy: -141.589 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1640.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.820174 (E_RNA) where: Base-Base interactions energy: -1083.851 where: short stacking energy: -444.771 Base-Backbone interact. energy: 6.266 local terms energy: -564.235381 where: bonds (distance) C4'-P energy: -112.899 bonds (distance) P-C4' energy: -125.270 flat angles C4'-P-C4' energy: -134.601 flat angles P-C4'-P energy: -81.039 tors. eta vs tors. theta energy: -110.426 Dist. restrs. and SS energy: 0.873 (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: 104 Temperature: 1.200000 Total energy: -1649.452531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.452531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.356916 (E_RNA) where: Base-Base interactions energy: -1083.291 where: short stacking energy: -472.043 Base-Backbone interact. energy: -0.180 local terms energy: -583.885957 where: bonds (distance) C4'-P energy: -109.154 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -134.865 flat angles P-C4'-P energy: -84.299 tors. eta vs tors. theta energy: -128.002 Dist. restrs. and SS energy: 17.904 (S_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: 104 Temperature: 1.250000 Total energy: -1562.900266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.900266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.257578 (E_RNA) where: Base-Base interactions energy: -1015.073 where: short stacking energy: -437.102 Base-Backbone interact. energy: -0.373 local terms energy: -561.811276 where: bonds (distance) C4'-P energy: -126.371 bonds (distance) P-C4' energy: -115.245 flat angles C4'-P-C4' energy: -136.404 flat angles P-C4'-P energy: -74.062 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 14.357 (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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1381.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.452529 (E_RNA) where: Base-Base interactions energy: -885.965 where: short stacking energy: -383.793 Base-Backbone interact. energy: 9.775 local terms energy: -514.262577 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -118.403 flat angles C4'-P-C4' energy: -129.779 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: 8.758 (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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1286.916465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.916465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.739075 (E_RNA) where: Base-Base interactions energy: -824.510 where: short stacking energy: -342.708 Base-Backbone interact. energy: -2.478 local terms energy: -470.751225 where: bonds (distance) C4'-P energy: -101.556 bonds (distance) P-C4' energy: -109.145 flat angles C4'-P-C4' energy: -136.056 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: 10.823 (S_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: -2387.918366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.918366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.439971 (E_RNA) where: Base-Base interactions energy: -1616.115 where: short stacking energy: -735.757 Base-Backbone interact. energy: -3.772 local terms energy: -771.552927 where: bonds (distance) C4'-P energy: -131.170 bonds (distance) P-C4' energy: -137.545 flat angles C4'-P-C4' energy: -150.761 flat angles P-C4'-P energy: -114.265 tors. eta vs tors. theta energy: -237.813 Dist. restrs. and SS energy: 3.522 (S_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: -2312.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.312353 (E_RNA) where: Base-Base interactions energy: -1580.594 where: short stacking energy: -661.441 Base-Backbone interact. energy: 0.656 local terms energy: -735.374135 where: bonds (distance) C4'-P energy: -130.173 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -155.654 flat angles P-C4'-P energy: -100.746 tors. eta vs tors. theta energy: -210.839 Dist. restrs. and SS energy: 2.608 (S_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: 105 Temperature: 1.000000 Total energy: -2151.800832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.800832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.773997 (E_RNA) where: Base-Base interactions energy: -1469.322 where: short stacking energy: -638.185 Base-Backbone interact. energy: 0.025 local terms energy: -686.477666 where: bonds (distance) C4'-P energy: -138.996 bonds (distance) P-C4' energy: -130.549 flat angles C4'-P-C4' energy: -144.893 flat angles P-C4'-P energy: -97.849 tors. eta vs tors. theta energy: -174.191 Dist. restrs. and SS energy: 3.973 (S_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: 105 Temperature: 1.050000 Total energy: -2001.169105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.169105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.131418 (E_RNA) where: Base-Base interactions energy: -1354.673 where: short stacking energy: -583.355 Base-Backbone interact. energy: -3.275 local terms energy: -648.183667 where: bonds (distance) C4'-P energy: -118.751 bonds (distance) P-C4' energy: -145.874 flat angles C4'-P-C4' energy: -130.685 flat angles P-C4'-P energy: -87.490 tors. eta vs tors. theta energy: -165.384 Dist. restrs. and SS energy: 4.962 (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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1775.275010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.275010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.721843 (E_RNA) where: Base-Base interactions energy: -1239.960 where: short stacking energy: -498.328 Base-Backbone interact. energy: -3.186 local terms energy: -545.575390 where: bonds (distance) C4'-P energy: -107.647 bonds (distance) P-C4' energy: -115.227 flat angles C4'-P-C4' energy: -126.936 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -133.999 Dist. restrs. and SS energy: 13.447 (S_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: 105 Temperature: 1.150000 Total energy: -1690.197998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.197998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.948594 (E_RNA) where: Base-Base interactions energy: -1084.450 where: short stacking energy: -492.114 Base-Backbone interact. energy: 3.475 local terms energy: -612.973924 where: bonds (distance) C4'-P energy: -135.488 bonds (distance) P-C4' energy: -127.619 flat angles C4'-P-C4' energy: -143.590 flat angles P-C4'-P energy: -67.351 tors. eta vs tors. theta energy: -138.926 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1657.312817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.312817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.787525 (E_RNA) where: Base-Base interactions energy: -1068.487 where: short stacking energy: -456.936 Base-Backbone interact. energy: -4.138 local terms energy: -599.162627 where: bonds (distance) C4'-P energy: -138.836 bonds (distance) P-C4' energy: -134.000 flat angles C4'-P-C4' energy: -139.266 flat angles P-C4'-P energy: -72.097 tors. eta vs tors. theta energy: -114.964 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1571.819409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.819409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.011722 (E_RNA) where: Base-Base interactions energy: -1055.527 where: short stacking energy: -424.978 Base-Backbone interact. energy: 0.960 local terms energy: -522.444335 where: bonds (distance) C4'-P energy: -97.244 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -128.942 flat angles P-C4'-P energy: -83.025 tors. eta vs tors. theta energy: -99.731 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1307.471531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.471531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.355937 (E_RNA) where: Base-Base interactions energy: -820.339 where: short stacking energy: -358.542 Base-Backbone interact. energy: -1.601 local terms energy: -502.416560 where: bonds (distance) C4'-P energy: -105.918 bonds (distance) P-C4' energy: -129.640 flat angles C4'-P-C4' energy: -125.055 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: 16.884 (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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1300.905137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.905137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.673436 (E_RNA) where: Base-Base interactions energy: -855.783 where: short stacking energy: -333.486 Base-Backbone interact. energy: 2.468 local terms energy: -457.357867 where: bonds (distance) C4'-P energy: -109.537 bonds (distance) P-C4' energy: -102.360 flat angles C4'-P-C4' energy: -112.924 flat angles P-C4'-P energy: -65.283 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 9.768 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2361.834784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.834784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.894798 (E_RNA) where: Base-Base interactions energy: -1585.689 where: short stacking energy: -706.496 Base-Backbone interact. energy: 3.410 local terms energy: -782.616326 where: bonds (distance) C4'-P energy: -130.478 bonds (distance) P-C4' energy: -146.392 flat angles C4'-P-C4' energy: -160.718 flat angles P-C4'-P energy: -113.254 tors. eta vs tors. theta energy: -231.774 Dist. restrs. and SS energy: 3.060 (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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2269.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.782541 (E_RNA) where: Base-Base interactions energy: -1537.005 where: short stacking energy: -636.840 Base-Backbone interact. energy: -0.819 local terms energy: -734.958429 where: bonds (distance) C4'-P energy: -125.613 bonds (distance) P-C4' energy: -127.177 flat angles C4'-P-C4' energy: -161.996 flat angles P-C4'-P energy: -113.574 tors. eta vs tors. theta energy: -206.598 Dist. restrs. and SS energy: 3.336 (S_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: 106 Temperature: 1.000000 Total energy: -2060.106687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.106687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.579974 (E_RNA) where: Base-Base interactions energy: -1370.188 where: short stacking energy: -594.926 Base-Backbone interact. energy: -2.449 local terms energy: -696.943319 where: bonds (distance) C4'-P energy: -132.198 bonds (distance) P-C4' energy: -135.373 flat angles C4'-P-C4' energy: -147.081 flat angles P-C4'-P energy: -106.762 tors. eta vs tors. theta energy: -175.529 Dist. restrs. and SS energy: 9.473 (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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2031.981014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.843294 (E_RNA) where: Base-Base interactions energy: -1387.800 where: short stacking energy: -599.491 Base-Backbone interact. energy: -1.408 local terms energy: -644.635086 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -108.948 flat angles C4'-P-C4' energy: -151.110 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -175.721 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: 106 Temperature: 1.100000 Total energy: -1810.145990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.145990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.816738 (E_RNA) where: Base-Base interactions energy: -1203.217 where: short stacking energy: -479.366 Base-Backbone interact. energy: 0.496 local terms energy: -627.095343 where: bonds (distance) C4'-P energy: -126.107 bonds (distance) P-C4' energy: -138.945 flat angles C4'-P-C4' energy: -141.056 flat angles P-C4'-P energy: -82.504 tors. eta vs tors. theta energy: -138.484 Dist. restrs. and SS energy: 19.671 (S_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: 106 Temperature: 1.150000 Total energy: -1632.871605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.868154 (E_RNA) where: Base-Base interactions energy: -1099.392 where: short stacking energy: -464.953 Base-Backbone interact. energy: 2.212 local terms energy: -541.687697 where: bonds (distance) C4'-P energy: -112.132 bonds (distance) P-C4' energy: -121.266 flat angles C4'-P-C4' energy: -125.133 flat angles P-C4'-P energy: -75.523 tors. eta vs tors. theta energy: -107.632 Dist. restrs. and SS energy: 5.997 (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: 106 Temperature: 1.200000 Total energy: -1605.369036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.369036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.016699 (E_RNA) where: Base-Base interactions energy: -1067.869 where: short stacking energy: -476.665 Base-Backbone interact. energy: -1.538 local terms energy: -554.609586 where: bonds (distance) C4'-P energy: -113.642 bonds (distance) P-C4' energy: -133.128 flat angles C4'-P-C4' energy: -112.747 flat angles P-C4'-P energy: -71.705 tors. eta vs tors. theta energy: -123.388 Dist. restrs. and SS energy: 18.648 (S_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: 106 Temperature: 1.250000 Total energy: -1513.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.381149 (E_RNA) where: Base-Base interactions energy: -1011.829 where: short stacking energy: -426.617 Base-Backbone interact. energy: -3.642 local terms energy: -508.909467 where: bonds (distance) C4'-P energy: -85.176 bonds (distance) P-C4' energy: -108.638 flat angles C4'-P-C4' energy: -133.907 flat angles P-C4'-P energy: -63.123 tors. eta vs tors. theta energy: -118.066 Dist. restrs. and SS energy: 11.082 (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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1305.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.617415 (E_RNA) where: Base-Base interactions energy: -825.769 where: short stacking energy: -342.043 Base-Backbone interact. energy: -0.289 local terms energy: -489.559510 where: bonds (distance) C4'-P energy: -114.239 bonds (distance) P-C4' energy: -117.382 flat angles C4'-P-C4' energy: -118.282 flat angles P-C4'-P energy: -61.712 tors. eta vs tors. theta energy: -77.945 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1229.344599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.344599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.899630 (E_RNA) where: Base-Base interactions energy: -819.907 where: short stacking energy: -321.590 Base-Backbone interact. energy: 1.779 local terms energy: -425.771799 where: bonds (distance) C4'-P energy: -98.273 bonds (distance) P-C4' energy: -102.586 flat angles C4'-P-C4' energy: -96.104 flat angles P-C4'-P energy: -62.690 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 14.555 (S_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: -2386.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.614870 (E_RNA) where: Base-Base interactions energy: -1596.234 where: short stacking energy: -702.443 Base-Backbone interact. energy: -2.309 local terms energy: -791.071549 where: bonds (distance) C4'-P energy: -147.686 bonds (distance) P-C4' energy: -128.592 flat angles C4'-P-C4' energy: -171.451 flat angles P-C4'-P energy: -108.814 tors. eta vs tors. theta energy: -234.528 Dist. restrs. and SS energy: 3.055 (S_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: -2279.135694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.135694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.167087 (E_RNA) where: Base-Base interactions energy: -1543.307 where: short stacking energy: -636.104 Base-Backbone interact. energy: -4.168 local terms energy: -733.691602 where: bonds (distance) C4'-P energy: -140.075 bonds (distance) P-C4' energy: -140.819 flat angles C4'-P-C4' energy: -153.534 flat angles P-C4'-P energy: -109.721 tors. eta vs tors. theta energy: -189.542 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2038.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.313231 (E_RNA) where: Base-Base interactions energy: -1371.268 where: short stacking energy: -576.520 Base-Backbone interact. energy: 0.174 local terms energy: -672.219010 where: bonds (distance) C4'-P energy: -138.529 bonds (distance) P-C4' energy: -136.420 flat angles C4'-P-C4' energy: -143.618 flat angles P-C4'-P energy: -101.135 tors. eta vs tors. theta energy: -152.516 Dist. restrs. and SS energy: 4.421 (S_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: 107 Temperature: 1.050000 Total energy: -2021.176893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.875479 (E_RNA) where: Base-Base interactions energy: -1371.397 where: short stacking energy: -588.521 Base-Backbone interact. energy: -1.806 local terms energy: -649.672246 where: bonds (distance) C4'-P energy: -133.988 bonds (distance) P-C4' energy: -113.543 flat angles C4'-P-C4' energy: -147.205 flat angles P-C4'-P energy: -90.564 tors. eta vs tors. theta energy: -164.372 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1855.621452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.621452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.232548 (E_RNA) where: Base-Base interactions energy: -1271.272 where: short stacking energy: -517.311 Base-Backbone interact. energy: 2.441 local terms energy: -602.401336 where: bonds (distance) C4'-P energy: -124.434 bonds (distance) P-C4' energy: -108.150 flat angles C4'-P-C4' energy: -141.326 flat angles P-C4'-P energy: -81.209 tors. eta vs tors. theta energy: -147.282 Dist. restrs. and SS energy: 15.611 (S_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: 107 Temperature: 1.150000 Total energy: -1726.168915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.168915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.989722 (E_RNA) where: Base-Base interactions energy: -1125.793 where: short stacking energy: -514.248 Base-Backbone interact. energy: 9.940 local terms energy: -615.136653 where: bonds (distance) C4'-P energy: -136.758 bonds (distance) P-C4' energy: -136.493 flat angles C4'-P-C4' energy: -130.551 flat angles P-C4'-P energy: -76.982 tors. eta vs tors. theta energy: -134.353 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: 107 Temperature: 1.200000 Total energy: -1644.899896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.899896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.314252 (E_RNA) where: Base-Base interactions energy: -1075.756 where: short stacking energy: -455.324 Base-Backbone interact. energy: -0.400 local terms energy: -581.158297 where: bonds (distance) C4'-P energy: -113.642 bonds (distance) P-C4' energy: -132.236 flat angles C4'-P-C4' energy: -136.259 flat angles P-C4'-P energy: -74.911 tors. eta vs tors. theta energy: -124.110 Dist. restrs. and SS energy: 12.414 (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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1479.031189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.031189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.003621 (E_RNA) where: Base-Base interactions energy: -963.259 where: short stacking energy: -437.701 Base-Backbone interact. energy: 2.843 local terms energy: -525.587493 where: bonds (distance) C4'-P energy: -114.629 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -126.193 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -98.157 Dist. restrs. and SS energy: 6.972 (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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1287.753722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.753722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.165956 (E_RNA) where: Base-Base interactions energy: -807.025 where: short stacking energy: -326.085 Base-Backbone interact. energy: -2.833 local terms energy: -485.307648 where: bonds (distance) C4'-P energy: -108.453 bonds (distance) P-C4' energy: -108.508 flat angles C4'-P-C4' energy: -127.967 flat angles P-C4'-P energy: -71.469 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1287.180426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.180426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.469064 (E_RNA) where: Base-Base interactions energy: -844.702 where: short stacking energy: -349.713 Base-Backbone interact. energy: 4.348 local terms energy: -458.114367 where: bonds (distance) C4'-P energy: -100.846 bonds (distance) P-C4' energy: -114.161 flat angles C4'-P-C4' energy: -111.968 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: 11.289 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2355.317564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.317564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.777122 (E_RNA) where: Base-Base interactions energy: -1559.145 where: short stacking energy: -712.307 Base-Backbone interact. energy: -3.721 local terms energy: -796.910865 where: bonds (distance) C4'-P energy: -136.068 bonds (distance) P-C4' energy: -157.511 flat angles C4'-P-C4' energy: -164.550 flat angles P-C4'-P energy: -107.440 tors. eta vs tors. theta energy: -231.341 Dist. restrs. and SS energy: 4.460 (S_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: -2288.448900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.448900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.496488 (E_RNA) where: Base-Base interactions energy: -1541.339 where: short stacking energy: -654.906 Base-Backbone interact. energy: -7.434 local terms energy: -741.722923 where: bonds (distance) C4'-P energy: -124.811 bonds (distance) P-C4' energy: -158.720 flat angles C4'-P-C4' energy: -163.339 flat angles P-C4'-P energy: -92.559 tors. eta vs tors. theta energy: -202.294 Dist. restrs. and SS energy: 2.048 (S_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: 108 Temperature: 1.000000 Total energy: -2049.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.267591 (E_RNA) where: Base-Base interactions energy: -1385.420 where: short stacking energy: -580.289 Base-Backbone interact. energy: -5.988 local terms energy: -659.859524 where: bonds (distance) C4'-P energy: -131.837 bonds (distance) P-C4' energy: -119.324 flat angles C4'-P-C4' energy: -138.964 flat angles P-C4'-P energy: -103.508 tors. eta vs tors. theta energy: -166.226 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1985.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.578124 (E_RNA) where: Base-Base interactions energy: -1353.146 where: short stacking energy: -574.898 Base-Backbone interact. energy: -4.517 local terms energy: -634.915540 where: bonds (distance) C4'-P energy: -114.405 bonds (distance) P-C4' energy: -138.049 flat angles C4'-P-C4' energy: -141.738 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -168.416 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1838.953231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.953231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.893823 (E_RNA) where: Base-Base interactions energy: -1252.766 where: short stacking energy: -492.590 Base-Backbone interact. energy: 3.913 local terms energy: -603.041158 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -139.093 flat angles P-C4'-P energy: -86.323 tors. eta vs tors. theta energy: -132.650 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1689.840637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.840637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.300335 (E_RNA) where: Base-Base interactions energy: -1102.193 where: short stacking energy: -478.312 Base-Backbone interact. energy: -2.549 local terms energy: -590.558460 where: bonds (distance) C4'-P energy: -135.790 bonds (distance) P-C4' energy: -124.419 flat angles C4'-P-C4' energy: -118.536 flat angles P-C4'-P energy: -91.271 tors. eta vs tors. theta energy: -120.541 Dist. restrs. and SS energy: 5.460 (S_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: 108 Temperature: 1.200000 Total energy: -1719.031276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.031276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.985092 (E_RNA) where: Base-Base interactions energy: -1131.366 where: short stacking energy: -474.070 Base-Backbone interact. energy: 3.150 local terms energy: -600.769759 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -120.881 flat angles C4'-P-C4' energy: -140.443 flat angles P-C4'-P energy: -86.826 tors. eta vs tors. theta energy: -135.357 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: 108 Temperature: 1.250000 Total energy: -1449.407058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.407058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.192502 (E_RNA) where: Base-Base interactions energy: -967.240 where: short stacking energy: -416.851 Base-Backbone interact. energy: -2.730 local terms energy: -487.222815 where: bonds (distance) C4'-P energy: -100.774 bonds (distance) P-C4' energy: -96.955 flat angles C4'-P-C4' energy: -108.174 flat angles P-C4'-P energy: -81.096 tors. eta vs tors. theta energy: -100.224 Dist. restrs. and SS energy: 7.785 (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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1356.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.201302 (E_RNA) where: Base-Base interactions energy: -845.237 where: short stacking energy: -369.100 Base-Backbone interact. energy: -0.774 local terms energy: -518.189682 where: bonds (distance) C4'-P energy: -117.194 bonds (distance) P-C4' energy: -115.658 flat angles C4'-P-C4' energy: -129.042 flat angles P-C4'-P energy: -69.491 tors. eta vs tors. theta energy: -86.804 Dist. restrs. and SS energy: 7.378 (S_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: 108 Temperature: 1.350000 Total energy: -1370.941160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.941160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.983938 (E_RNA) where: Base-Base interactions energy: -880.694 where: short stacking energy: -367.171 Base-Backbone interact. energy: -4.207 local terms energy: -496.082855 where: bonds (distance) C4'-P energy: -97.787 bonds (distance) P-C4' energy: -110.780 flat angles C4'-P-C4' energy: -115.004 flat angles P-C4'-P energy: -85.165 tors. eta vs tors. theta energy: -87.348 Dist. restrs. and SS energy: 10.043 (S_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: -2356.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.559070 (E_RNA) where: Base-Base interactions energy: -1574.189 where: short stacking energy: -725.918 Base-Backbone interact. energy: -4.596 local terms energy: -782.774217 where: bonds (distance) C4'-P energy: -133.599 bonds (distance) P-C4' energy: -143.155 flat angles C4'-P-C4' energy: -165.746 flat angles P-C4'-P energy: -110.537 tors. eta vs tors. theta energy: -229.736 Dist. restrs. and SS energy: 4.694 (S_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: -2283.204600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.204600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.471165 (E_RNA) where: Base-Base interactions energy: -1571.335 where: short stacking energy: -681.278 Base-Backbone interact. energy: -3.293 local terms energy: -709.843902 where: bonds (distance) C4'-P energy: -139.025 bonds (distance) P-C4' energy: -113.179 flat angles C4'-P-C4' energy: -159.399 flat angles P-C4'-P energy: -102.368 tors. eta vs tors. theta energy: -195.873 Dist. restrs. and SS energy: 1.267 (S_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: 109 Temperature: 1.000000 Total energy: -2060.539793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.539793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.611621 (E_RNA) where: Base-Base interactions energy: -1407.760 where: short stacking energy: -602.491 Base-Backbone interact. energy: -4.077 local terms energy: -650.774613 where: bonds (distance) C4'-P energy: -136.897 bonds (distance) P-C4' energy: -121.889 flat angles C4'-P-C4' energy: -139.978 flat angles P-C4'-P energy: -87.642 tors. eta vs tors. theta energy: -164.369 Dist. restrs. and SS energy: 2.072 (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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2021.856687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.856687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.859299 (E_RNA) where: Base-Base interactions energy: -1385.509 where: short stacking energy: -571.269 Base-Backbone interact. energy: -4.303 local terms energy: -638.047239 where: bonds (distance) C4'-P energy: -128.111 bonds (distance) P-C4' energy: -116.170 flat angles C4'-P-C4' energy: -148.630 flat angles P-C4'-P energy: -87.007 tors. eta vs tors. theta energy: -158.130 Dist. restrs. and SS energy: 6.003 (S_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: 109 Temperature: 1.100000 Total energy: -1862.817425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.817425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.984818 (E_RNA) where: Base-Base interactions energy: -1286.266 where: short stacking energy: -519.687 Base-Backbone interact. energy: 2.276 local terms energy: -591.994770 where: bonds (distance) C4'-P energy: -121.744 bonds (distance) P-C4' energy: -118.326 flat angles C4'-P-C4' energy: -137.392 flat angles P-C4'-P energy: -71.103 tors. eta vs tors. theta energy: -143.430 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1664.509411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.509411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.175923 (E_RNA) where: Base-Base interactions energy: -1074.346 where: short stacking energy: -468.614 Base-Backbone interact. energy: -0.950 local terms energy: -595.879814 where: bonds (distance) C4'-P energy: -120.209 bonds (distance) P-C4' energy: -128.879 flat angles C4'-P-C4' energy: -142.249 flat angles P-C4'-P energy: -81.388 tors. eta vs tors. theta energy: -123.155 Dist. restrs. and SS energy: 6.667 (S_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: 109 Temperature: 1.200000 Total energy: -1643.130580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.130580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.567930 (E_RNA) where: Base-Base interactions energy: -1079.234 where: short stacking energy: -468.649 Base-Backbone interact. energy: 2.448 local terms energy: -571.782605 where: bonds (distance) C4'-P energy: -108.869 bonds (distance) P-C4' energy: -124.914 flat angles C4'-P-C4' energy: -139.554 flat angles P-C4'-P energy: -74.215 tors. eta vs tors. theta energy: -124.230 Dist. restrs. and SS energy: 5.437 (S_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: 109 Temperature: 1.250000 Total energy: -1448.938973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.938973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.376681 (E_RNA) where: Base-Base interactions energy: -921.024 where: short stacking energy: -376.718 Base-Backbone interact. energy: -0.555 local terms energy: -533.797435 where: bonds (distance) C4'-P energy: -112.027 bonds (distance) P-C4' energy: -122.206 flat angles C4'-P-C4' energy: -122.086 flat angles P-C4'-P energy: -72.881 tors. eta vs tors. theta energy: -104.596 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1414.357249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.357249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.906741 (E_RNA) where: Base-Base interactions energy: -916.156 where: short stacking energy: -369.284 Base-Backbone interact. energy: -4.214 local terms energy: -501.537053 where: bonds (distance) C4'-P energy: -127.886 bonds (distance) P-C4' energy: -98.425 flat angles C4'-P-C4' energy: -112.542 flat angles P-C4'-P energy: -73.250 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 7.549 (S_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: 109 Temperature: 1.350000 Total energy: -1391.288198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.288198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.354153 (E_RNA) where: Base-Base interactions energy: -932.202 where: short stacking energy: -384.855 Base-Backbone interact. energy: -4.629 local terms energy: -463.522683 where: bonds (distance) C4'-P energy: -92.115 bonds (distance) P-C4' energy: -101.985 flat angles C4'-P-C4' energy: -117.904 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -91.668 Dist. restrs. and SS energy: 9.066 (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: 110 Temperature: 0.900000 Total energy: -2369.524050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.524050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.286384 (E_RNA) where: Base-Base interactions energy: -1593.246 where: short stacking energy: -732.891 Base-Backbone interact. energy: -3.220 local terms energy: -777.820410 where: bonds (distance) C4'-P energy: -136.565 bonds (distance) P-C4' energy: -136.546 flat angles C4'-P-C4' energy: -168.189 flat angles P-C4'-P energy: -107.528 tors. eta vs tors. theta energy: -228.992 Dist. restrs. and SS energy: 4.762 (S_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: -2272.114578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.114578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.348873 (E_RNA) where: Base-Base interactions energy: -1550.697 where: short stacking energy: -667.274 Base-Backbone interact. energy: -2.436 local terms energy: -721.216285 where: bonds (distance) C4'-P energy: -119.252 bonds (distance) P-C4' energy: -130.414 flat angles C4'-P-C4' energy: -158.461 flat angles P-C4'-P energy: -105.168 tors. eta vs tors. theta energy: -207.921 Dist. restrs. and SS energy: 2.234 (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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2105.547676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.547676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.139214 (E_RNA) where: Base-Base interactions energy: -1416.464 where: short stacking energy: -598.529 Base-Backbone interact. energy: -5.059 local terms energy: -690.616236 where: bonds (distance) C4'-P energy: -142.324 bonds (distance) P-C4' energy: -127.432 flat angles C4'-P-C4' energy: -147.895 flat angles P-C4'-P energy: -99.371 tors. eta vs tors. theta energy: -173.593 Dist. restrs. and SS energy: 6.592 (S_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: 110 Temperature: 1.050000 Total energy: -2029.529035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.529035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.827528 (E_RNA) where: Base-Base interactions energy: -1395.543 where: short stacking energy: -588.286 Base-Backbone interact. energy: -1.840 local terms energy: -634.444356 where: bonds (distance) C4'-P energy: -112.893 bonds (distance) P-C4' energy: -119.605 flat angles C4'-P-C4' energy: -147.010 flat angles P-C4'-P energy: -83.277 tors. eta vs tors. theta energy: -171.659 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: 110 Temperature: 1.100000 Total energy: -1829.707249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.707249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.544819 (E_RNA) where: Base-Base interactions energy: -1245.228 where: short stacking energy: -518.122 Base-Backbone interact. energy: -5.313 local terms energy: -593.004255 where: bonds (distance) C4'-P energy: -123.470 bonds (distance) P-C4' energy: -120.491 flat angles C4'-P-C4' energy: -117.896 flat angles P-C4'-P energy: -87.742 tors. eta vs tors. theta energy: -143.405 Dist. restrs. and SS energy: 13.838 (S_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: 110 Temperature: 1.150000 Total energy: -1645.919016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.919016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.986407 (E_RNA) where: Base-Base interactions energy: -1077.032 where: short stacking energy: -482.769 Base-Backbone interact. energy: -3.163 local terms energy: -572.791560 where: bonds (distance) C4'-P energy: -131.054 bonds (distance) P-C4' energy: -115.504 flat angles C4'-P-C4' energy: -127.995 flat angles P-C4'-P energy: -69.381 tors. eta vs tors. theta energy: -128.857 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: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1667.249542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.249542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.012015 (E_RNA) where: Base-Base interactions energy: -1110.689 where: short stacking energy: -478.226 Base-Backbone interact. energy: 1.348 local terms energy: -563.671474 where: bonds (distance) C4'-P energy: -113.770 bonds (distance) P-C4' energy: -115.486 flat angles C4'-P-C4' energy: -140.315 flat angles P-C4'-P energy: -77.590 tors. eta vs tors. theta energy: -116.511 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1534.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.268447 (E_RNA) where: Base-Base interactions energy: -1007.988 where: short stacking energy: -438.479 Base-Backbone interact. energy: -4.032 local terms energy: -528.248028 where: bonds (distance) C4'-P energy: -110.480 bonds (distance) P-C4' energy: -113.077 flat angles C4'-P-C4' energy: -130.080 flat angles P-C4'-P energy: -63.853 tors. eta vs tors. theta energy: -110.759 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1368.561002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.561002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.126880 (E_RNA) where: Base-Base interactions energy: -868.346 where: short stacking energy: -378.526 Base-Backbone interact. energy: 2.133 local terms energy: -511.913662 where: bonds (distance) C4'-P energy: -127.004 bonds (distance) P-C4' energy: -103.056 flat angles C4'-P-C4' energy: -110.900 flat angles P-C4'-P energy: -75.863 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: 9.566 (S_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: 110 Temperature: 1.350000 Total energy: -1374.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.031916 (E_RNA) where: Base-Base interactions energy: -908.323 where: short stacking energy: -356.236 Base-Backbone interact. energy: -0.978 local terms energy: -477.731540 where: bonds (distance) C4'-P energy: -107.477 bonds (distance) P-C4' energy: -102.947 flat angles C4'-P-C4' energy: -117.798 flat angles P-C4'-P energy: -67.533 tors. eta vs tors. theta energy: -81.977 Dist. restrs. and SS energy: 13.001 (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: 111 Temperature: 0.900000 Total energy: -2375.490434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.490434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.665268 (E_RNA) where: Base-Base interactions energy: -1600.149 where: short stacking energy: -732.907 Base-Backbone interact. energy: -4.693 local terms energy: -775.823104 where: bonds (distance) C4'-P energy: -138.460 bonds (distance) P-C4' energy: -135.356 flat angles C4'-P-C4' energy: -161.904 flat angles P-C4'-P energy: -105.288 tors. eta vs tors. theta energy: -234.815 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2269.821284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.821284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.882653 (E_RNA) where: Base-Base interactions energy: -1543.445 where: short stacking energy: -641.782 Base-Backbone interact. energy: -1.863 local terms energy: -726.573991 where: bonds (distance) C4'-P energy: -139.024 bonds (distance) P-C4' energy: -143.668 flat angles C4'-P-C4' energy: -163.192 flat angles P-C4'-P energy: -89.598 tors. eta vs tors. theta energy: -191.092 Dist. restrs. and SS energy: 2.061 (S_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: 111 Temperature: 1.000000 Total energy: -2056.913317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.532120 (E_RNA) where: Base-Base interactions energy: -1381.146 where: short stacking energy: -574.131 Base-Backbone interact. energy: -4.752 local terms energy: -676.633483 where: bonds (distance) C4'-P energy: -129.567 bonds (distance) P-C4' energy: -132.033 flat angles C4'-P-C4' energy: -153.700 flat angles P-C4'-P energy: -100.244 tors. eta vs tors. theta energy: -161.090 Dist. restrs. and SS energy: 5.619 (S_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: 111 Temperature: 1.050000 Total energy: -1999.020131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.928223 (E_RNA) where: Base-Base interactions energy: -1329.576 where: short stacking energy: -575.086 Base-Backbone interact. energy: -2.514 local terms energy: -669.838569 where: bonds (distance) C4'-P energy: -140.339 bonds (distance) P-C4' energy: -131.495 flat angles C4'-P-C4' energy: -136.890 flat angles P-C4'-P energy: -93.064 tors. eta vs tors. theta energy: -168.051 Dist. restrs. and SS energy: 2.908 (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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1851.774097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.774097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.246908 (E_RNA) where: Base-Base interactions energy: -1250.149 where: short stacking energy: -510.283 Base-Backbone interact. energy: -3.858 local terms energy: -614.239811 where: bonds (distance) C4'-P energy: -122.595 bonds (distance) P-C4' energy: -119.926 flat angles C4'-P-C4' energy: -132.218 flat angles P-C4'-P energy: -80.945 tors. eta vs tors. theta energy: -158.557 Dist. restrs. and SS energy: 16.473 (S_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: 111 Temperature: 1.150000 Total energy: -1671.681204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.681204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.324271 (E_RNA) where: Base-Base interactions energy: -1098.112 where: short stacking energy: -481.817 Base-Backbone interact. energy: 5.600 local terms energy: -582.812777 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -110.213 flat angles C4'-P-C4' energy: -128.616 flat angles P-C4'-P energy: -83.149 tors. eta vs tors. theta energy: -146.195 Dist. restrs. and SS energy: 3.643 (S_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: 111 Temperature: 1.200000 Total energy: -1654.282960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.282960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.722081 (E_RNA) where: Base-Base interactions energy: -1103.659 where: short stacking energy: -466.833 Base-Backbone interact. energy: -0.039 local terms energy: -557.024472 where: bonds (distance) C4'-P energy: -120.786 bonds (distance) P-C4' energy: -126.610 flat angles C4'-P-C4' energy: -130.086 flat angles P-C4'-P energy: -58.351 tors. eta vs tors. theta energy: -121.191 Dist. restrs. and SS energy: 6.439 (S_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: 111 Temperature: 1.250000 Total energy: -1442.826041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.826041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.066509 (E_RNA) where: Base-Base interactions energy: -927.162 where: short stacking energy: -399.261 Base-Backbone interact. energy: 2.120 local terms energy: -527.024255 where: bonds (distance) C4'-P energy: -120.944 bonds (distance) P-C4' energy: -102.747 flat angles C4'-P-C4' energy: -136.069 flat angles P-C4'-P energy: -74.259 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: 9.240 (S_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: 111 Temperature: 1.300000 Total energy: -1451.166983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.166983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.147226 (E_RNA) where: Base-Base interactions energy: -922.345 where: short stacking energy: -402.574 Base-Backbone interact. energy: -1.185 local terms energy: -533.618040 where: bonds (distance) C4'-P energy: -110.274 bonds (distance) P-C4' energy: -115.611 flat angles C4'-P-C4' energy: -134.882 flat angles P-C4'-P energy: -74.008 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: 5.980 (S_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: 111 Temperature: 1.350000 Total energy: -1400.313190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.313190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.987443 (E_RNA) where: Base-Base interactions energy: -920.320 where: short stacking energy: -401.818 Base-Backbone interact. energy: -2.366 local terms energy: -486.301429 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -116.742 flat angles C4'-P-C4' energy: -88.320 flat angles P-C4'-P energy: -76.039 tors. eta vs tors. theta energy: -102.881 Dist. restrs. and SS energy: 8.674 (S_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: -2353.443554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.443554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.339597 (E_RNA) where: Base-Base interactions energy: -1575.944 where: short stacking energy: -713.799 Base-Backbone interact. energy: 2.961 local terms energy: -783.356721 where: bonds (distance) C4'-P energy: -145.459 bonds (distance) P-C4' energy: -137.100 flat angles C4'-P-C4' energy: -162.825 flat angles P-C4'-P energy: -108.331 tors. eta vs tors. theta energy: -229.642 Dist. restrs. and SS energy: 2.896 (S_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: -2243.284639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.284639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.763966 (E_RNA) where: Base-Base interactions energy: -1535.318 where: short stacking energy: -641.395 Base-Backbone interact. energy: -3.852 local terms energy: -706.593130 where: bonds (distance) C4'-P energy: -135.232 bonds (distance) P-C4' energy: -130.051 flat angles C4'-P-C4' energy: -139.189 flat angles P-C4'-P energy: -98.787 tors. eta vs tors. theta energy: -203.334 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2060.765201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.765201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.073857 (E_RNA) where: Base-Base interactions energy: -1380.328 where: short stacking energy: -591.359 Base-Backbone interact. energy: -2.128 local terms energy: -682.617737 where: bonds (distance) C4'-P energy: -130.056 bonds (distance) P-C4' energy: -140.497 flat angles C4'-P-C4' energy: -156.564 flat angles P-C4'-P energy: -84.016 tors. eta vs tors. theta energy: -171.484 Dist. restrs. and SS energy: 4.309 (S_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: 112 Temperature: 1.050000 Total energy: -2015.797004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.797004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.985675 (E_RNA) where: Base-Base interactions energy: -1380.995 where: short stacking energy: -594.256 Base-Backbone interact. energy: -2.989 local terms energy: -639.001694 where: bonds (distance) C4'-P energy: -122.573 bonds (distance) P-C4' energy: -103.977 flat angles C4'-P-C4' energy: -147.794 flat angles P-C4'-P energy: -97.070 tors. eta vs tors. theta energy: -167.587 Dist. restrs. and SS energy: 7.189 (S_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: 112 Temperature: 1.100000 Total energy: -1825.191300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.191300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.105296 (E_RNA) where: Base-Base interactions energy: -1254.829 where: short stacking energy: -486.918 Base-Backbone interact. energy: -0.983 local terms energy: -584.293483 where: bonds (distance) C4'-P energy: -102.796 bonds (distance) P-C4' energy: -128.729 flat angles C4'-P-C4' energy: -135.596 flat angles P-C4'-P energy: -79.937 tors. eta vs tors. theta energy: -137.236 Dist. restrs. and SS energy: 14.914 (S_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: 112 Temperature: 1.150000 Total energy: -1676.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.059386 (E_RNA) where: Base-Base interactions energy: -1082.712 where: short stacking energy: -465.265 Base-Backbone interact. energy: -1.732 local terms energy: -595.615546 where: bonds (distance) C4'-P energy: -119.499 bonds (distance) P-C4' energy: -147.950 flat angles C4'-P-C4' energy: -145.300 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -108.985 Dist. restrs. and SS energy: 3.868 (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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1544.830938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.830938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.348340 (E_RNA) where: Base-Base interactions energy: -1029.560 where: short stacking energy: -448.200 Base-Backbone interact. energy: 1.816 local terms energy: -526.604930 where: bonds (distance) C4'-P energy: -115.062 bonds (distance) P-C4' energy: -109.637 flat angles C4'-P-C4' energy: -112.333 flat angles P-C4'-P energy: -70.904 tors. eta vs tors. theta energy: -118.669 Dist. restrs. and SS energy: 9.517 (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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1446.407699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.407699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.661321 (E_RNA) where: Base-Base interactions energy: -920.072 where: short stacking energy: -394.071 Base-Backbone interact. energy: -3.861 local terms energy: -533.727738 where: bonds (distance) C4'-P energy: -97.787 bonds (distance) P-C4' energy: -134.709 flat angles C4'-P-C4' energy: -130.347 flat angles P-C4'-P energy: -87.544 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: 11.254 (S_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: 112 Temperature: 1.300000 Total energy: -1393.721167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.721167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.152691 (E_RNA) where: Base-Base interactions energy: -873.473 where: short stacking energy: -373.799 Base-Backbone interact. energy: 0.540 local terms energy: -533.219737 where: bonds (distance) C4'-P energy: -107.332 bonds (distance) P-C4' energy: -119.745 flat angles C4'-P-C4' energy: -126.724 flat angles P-C4'-P energy: -74.969 tors. eta vs tors. theta energy: -104.450 Dist. restrs. and SS energy: 12.432 (S_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: 112 Temperature: 1.350000 Total energy: -1365.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.412054 (E_RNA) where: Base-Base interactions energy: -893.004 where: short stacking energy: -357.638 Base-Backbone interact. energy: 0.893 local terms energy: -482.301210 where: bonds (distance) C4'-P energy: -117.648 bonds (distance) P-C4' energy: -109.872 flat angles C4'-P-C4' energy: -106.841 flat angles P-C4'-P energy: -69.415 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 8.974 (S_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: -2359.305541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.305541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.985969 (E_RNA) where: Base-Base interactions energy: -1562.472 where: short stacking energy: -721.563 Base-Backbone interact. energy: -0.638 local terms energy: -799.876247 where: bonds (distance) C4'-P energy: -164.995 bonds (distance) P-C4' energy: -142.365 flat angles C4'-P-C4' energy: -161.975 flat angles P-C4'-P energy: -105.927 tors. eta vs tors. theta energy: -224.613 Dist. restrs. and SS energy: 3.680 (S_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: -2260.124966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.124966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.334614 (E_RNA) where: Base-Base interactions energy: -1558.299 where: short stacking energy: -655.087 Base-Backbone interact. energy: -2.933 local terms energy: -701.103455 where: bonds (distance) C4'-P energy: -125.792 bonds (distance) P-C4' energy: -133.772 flat angles C4'-P-C4' energy: -149.672 flat angles P-C4'-P energy: -95.451 tors. eta vs tors. theta energy: -196.416 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: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2090.039576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.039576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.982714 (E_RNA) where: Base-Base interactions energy: -1387.329 where: short stacking energy: -603.538 Base-Backbone interact. energy: 0.200 local terms energy: -706.853330 where: bonds (distance) C4'-P energy: -148.359 bonds (distance) P-C4' energy: -144.530 flat angles C4'-P-C4' energy: -145.067 flat angles P-C4'-P energy: -97.867 tors. eta vs tors. theta energy: -171.029 Dist. restrs. and SS energy: 3.943 (S_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: 113 Temperature: 1.050000 Total energy: -1973.518331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.518331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.841755 (E_RNA) where: Base-Base interactions energy: -1314.178 where: short stacking energy: -571.681 Base-Backbone interact. energy: 0.629 local terms energy: -664.292084 where: bonds (distance) C4'-P energy: -117.513 bonds (distance) P-C4' energy: -134.528 flat angles C4'-P-C4' energy: -146.902 flat angles P-C4'-P energy: -102.931 tors. eta vs tors. theta energy: -162.417 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1823.881467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.067482 (E_RNA) where: Base-Base interactions energy: -1200.577 where: short stacking energy: -498.778 Base-Backbone interact. energy: -4.552 local terms energy: -630.939114 where: bonds (distance) C4'-P energy: -132.053 bonds (distance) P-C4' energy: -135.630 flat angles C4'-P-C4' energy: -133.275 flat angles P-C4'-P energy: -81.543 tors. eta vs tors. theta energy: -148.438 Dist. restrs. and SS energy: 12.186 (S_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: 113 Temperature: 1.150000 Total energy: -1714.538776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.538776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.076937 (E_RNA) where: Base-Base interactions energy: -1152.561 where: short stacking energy: -511.904 Base-Backbone interact. energy: -3.842 local terms energy: -561.674499 where: bonds (distance) C4'-P energy: -114.475 bonds (distance) P-C4' energy: -99.338 flat angles C4'-P-C4' energy: -124.244 flat angles P-C4'-P energy: -95.876 tors. eta vs tors. theta energy: -127.741 Dist. restrs. and SS energy: 3.538 (S_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: 113 Temperature: 1.200000 Total energy: -1531.343431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.343431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.814513 (E_RNA) where: Base-Base interactions energy: -966.996 where: short stacking energy: -457.177 Base-Backbone interact. energy: -1.777 local terms energy: -571.041490 where: bonds (distance) C4'-P energy: -128.263 bonds (distance) P-C4' energy: -113.947 flat angles C4'-P-C4' energy: -126.762 flat angles P-C4'-P energy: -76.742 tors. eta vs tors. theta energy: -125.328 Dist. restrs. and SS energy: 8.471 (S_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: 113 Temperature: 1.250000 Total energy: -1517.326664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.326664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.042501 (E_RNA) where: Base-Base interactions energy: -995.092 where: short stacking energy: -416.245 Base-Backbone interact. energy: -0.683 local terms energy: -533.267923 where: bonds (distance) C4'-P energy: -116.928 bonds (distance) P-C4' energy: -123.296 flat angles C4'-P-C4' energy: -118.099 flat angles P-C4'-P energy: -78.226 tors. eta vs tors. theta energy: -96.719 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1382.617125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.617125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.855462 (E_RNA) where: Base-Base interactions energy: -929.276 where: short stacking energy: -390.959 Base-Backbone interact. energy: -4.460 local terms energy: -460.119043 where: bonds (distance) C4'-P energy: -105.402 bonds (distance) P-C4' energy: -97.311 flat angles C4'-P-C4' energy: -114.736 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: 11.238 (S_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: 113 Temperature: 1.350000 Total energy: -1335.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.078619 (E_RNA) where: Base-Base interactions energy: -896.672 where: short stacking energy: -374.875 Base-Backbone interact. energy: 4.987 local terms energy: -455.393896 where: bonds (distance) C4'-P energy: -91.966 bonds (distance) P-C4' energy: -109.787 flat angles C4'-P-C4' energy: -107.887 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: 12.076 (S_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: -2341.848235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.848235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.430811 (E_RNA) where: Base-Base interactions energy: -1592.477 where: short stacking energy: -714.633 Base-Backbone interact. energy: -0.665 local terms energy: -753.288253 where: bonds (distance) C4'-P energy: -122.283 bonds (distance) P-C4' energy: -136.268 flat angles C4'-P-C4' energy: -161.901 flat angles P-C4'-P energy: -102.506 tors. eta vs tors. theta energy: -230.330 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2228.080442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.080442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.015384 (E_RNA) where: Base-Base interactions energy: -1512.688 where: short stacking energy: -632.412 Base-Backbone interact. energy: -3.557 local terms energy: -713.770856 where: bonds (distance) C4'-P energy: -138.115 bonds (distance) P-C4' energy: -132.771 flat angles C4'-P-C4' energy: -151.960 flat angles P-C4'-P energy: -98.056 tors. eta vs tors. theta energy: -192.869 Dist. restrs. and SS energy: 1.935 (S_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: 114 Temperature: 1.000000 Total energy: -2114.331497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.331497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.341793 (E_RNA) where: Base-Base interactions energy: -1434.154 where: short stacking energy: -614.316 Base-Backbone interact. energy: -4.311 local terms energy: -679.875988 where: bonds (distance) C4'-P energy: -130.303 bonds (distance) P-C4' energy: -130.196 flat angles C4'-P-C4' energy: -143.145 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -181.644 Dist. restrs. and SS energy: 4.010 (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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1977.207890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.207890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.302030 (E_RNA) where: Base-Base interactions energy: -1317.324 where: short stacking energy: -553.476 Base-Backbone interact. energy: -0.007 local terms energy: -669.971310 where: bonds (distance) C4'-P energy: -140.789 bonds (distance) P-C4' energy: -131.034 flat angles C4'-P-C4' energy: -146.470 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -168.321 Dist. restrs. and SS energy: 10.094 (S_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: 114 Temperature: 1.100000 Total energy: -1853.151369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.151369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.272546 (E_RNA) where: Base-Base interactions energy: -1245.513 where: short stacking energy: -521.445 Base-Backbone interact. energy: -2.506 local terms energy: -618.253784 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -132.378 flat angles C4'-P-C4' energy: -146.484 flat angles P-C4'-P energy: -75.685 tors. eta vs tors. theta energy: -153.702 Dist. restrs. and SS energy: 13.121 (S_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: 114 Temperature: 1.150000 Total energy: -1708.326714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.326714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.874776 (E_RNA) where: Base-Base interactions energy: -1115.312 where: short stacking energy: -479.601 Base-Backbone interact. energy: -3.051 local terms energy: -596.511983 where: bonds (distance) C4'-P energy: -110.067 bonds (distance) P-C4' energy: -115.858 flat angles C4'-P-C4' energy: -141.333 flat angles P-C4'-P energy: -104.423 tors. eta vs tors. theta energy: -124.831 Dist. restrs. and SS energy: 6.548 (S_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: 114 Temperature: 1.200000 Total energy: -1528.625601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.625601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.712910 (E_RNA) where: Base-Base interactions energy: -990.290 where: short stacking energy: -440.425 Base-Backbone interact. energy: -3.896 local terms energy: -542.527557 where: bonds (distance) C4'-P energy: -115.178 bonds (distance) P-C4' energy: -121.157 flat angles C4'-P-C4' energy: -127.613 flat angles P-C4'-P energy: -66.107 tors. eta vs tors. theta energy: -112.472 Dist. restrs. and SS energy: 8.087 (S_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: 114 Temperature: 1.250000 Total energy: -1462.070905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.070905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.214130 (E_RNA) where: Base-Base interactions energy: -985.287 where: short stacking energy: -418.513 Base-Backbone interact. energy: -1.755 local terms energy: -484.172388 where: bonds (distance) C4'-P energy: -103.909 bonds (distance) P-C4' energy: -103.734 flat angles C4'-P-C4' energy: -126.217 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -98.760 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1369.869989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.869989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.188992 (E_RNA) where: Base-Base interactions energy: -884.114 where: short stacking energy: -360.652 Base-Backbone interact. energy: -2.767 local terms energy: -487.307718 where: bonds (distance) C4'-P energy: -111.991 bonds (distance) P-C4' energy: -111.201 flat angles C4'-P-C4' energy: -124.115 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: -84.160 Dist. restrs. and SS energy: 4.319 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1314.017794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.017794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.008400 (E_RNA) where: Base-Base interactions energy: -851.198 where: short stacking energy: -382.805 Base-Backbone interact. energy: 0.838 local terms energy: -474.649006 where: bonds (distance) C4'-P energy: -113.314 bonds (distance) P-C4' energy: -113.263 flat angles C4'-P-C4' energy: -98.998 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: 10.991 (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: 115 Temperature: 0.900000 Total energy: -2333.137558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.137558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.859896 (E_RNA) where: Base-Base interactions energy: -1566.391 where: short stacking energy: -689.783 Base-Backbone interact. energy: -2.498 local terms energy: -768.971362 where: bonds (distance) C4'-P energy: -142.144 bonds (distance) P-C4' energy: -149.787 flat angles C4'-P-C4' energy: -140.113 flat angles P-C4'-P energy: -115.600 tors. eta vs tors. theta energy: -221.328 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2282.941042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.941042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.243381 (E_RNA) where: Base-Base interactions energy: -1561.959 where: short stacking energy: -675.328 Base-Backbone interact. energy: -2.403 local terms energy: -721.881305 where: bonds (distance) C4'-P energy: -134.740 bonds (distance) P-C4' energy: -126.660 flat angles C4'-P-C4' energy: -156.718 flat angles P-C4'-P energy: -96.905 tors. eta vs tors. theta energy: -206.858 Dist. restrs. and SS energy: 3.302 (S_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: 115 Temperature: 1.000000 Total energy: -2101.506731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.506731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.108436 (E_RNA) where: Base-Base interactions energy: -1387.848 where: short stacking energy: -620.935 Base-Backbone interact. energy: -1.980 local terms energy: -717.280286 where: bonds (distance) C4'-P energy: -131.189 bonds (distance) P-C4' energy: -150.801 flat angles C4'-P-C4' energy: -144.164 flat angles P-C4'-P energy: -103.813 tors. eta vs tors. theta energy: -187.313 Dist. restrs. and SS energy: 5.602 (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: 115 Temperature: 1.050000 Total energy: -1951.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.164298 (E_RNA) where: Base-Base interactions energy: -1288.499 where: short stacking energy: -555.490 Base-Backbone interact. energy: -1.921 local terms energy: -666.743958 where: bonds (distance) C4'-P energy: -131.978 bonds (distance) P-C4' energy: -132.295 flat angles C4'-P-C4' energy: -140.124 flat angles P-C4'-P energy: -100.276 tors. eta vs tors. theta energy: -162.071 Dist. restrs. and SS energy: 5.200 (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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1778.585971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.585971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.494949 (E_RNA) where: Base-Base interactions energy: -1191.583 where: short stacking energy: -486.497 Base-Backbone interact. energy: -1.608 local terms energy: -602.304165 where: bonds (distance) C4'-P energy: -125.657 bonds (distance) P-C4' energy: -133.302 flat angles C4'-P-C4' energy: -128.935 flat angles P-C4'-P energy: -85.960 tors. eta vs tors. theta energy: -128.450 Dist. restrs. and SS energy: 16.909 (S_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: 115 Temperature: 1.150000 Total energy: -1662.564088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.564088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.130712 (E_RNA) where: Base-Base interactions energy: -1106.446 where: short stacking energy: -495.302 Base-Backbone interact. energy: 4.980 local terms energy: -569.664473 where: bonds (distance) C4'-P energy: -117.679 bonds (distance) P-C4' energy: -127.525 flat angles C4'-P-C4' energy: -112.062 flat angles P-C4'-P energy: -84.015 tors. eta vs tors. theta energy: -128.385 Dist. restrs. and SS energy: 8.567 (S_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: 115 Temperature: 1.200000 Total energy: -1537.422312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.422312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.146328 (E_RNA) where: Base-Base interactions energy: -996.259 where: short stacking energy: -418.549 Base-Backbone interact. energy: -2.815 local terms energy: -548.072299 where: bonds (distance) C4'-P energy: -125.640 bonds (distance) P-C4' energy: -128.009 flat angles C4'-P-C4' energy: -116.420 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -104.377 Dist. restrs. and SS energy: 9.724 (S_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: 115 Temperature: 1.250000 Total energy: -1464.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.229419 (E_RNA) where: Base-Base interactions energy: -951.044 where: short stacking energy: -402.860 Base-Backbone interact. energy: -1.805 local terms energy: -518.380455 where: bonds (distance) C4'-P energy: -105.571 bonds (distance) P-C4' energy: -123.271 flat angles C4'-P-C4' energy: -110.629 flat angles P-C4'-P energy: -74.638 tors. eta vs tors. theta energy: -104.273 Dist. restrs. and SS energy: 6.577 (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: 115 Temperature: 1.300000 Total energy: -1413.195441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.195441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.832184 (E_RNA) where: Base-Base interactions energy: -912.596 where: short stacking energy: -372.814 Base-Backbone interact. energy: -0.494 local terms energy: -502.742729 where: bonds (distance) C4'-P energy: -91.037 bonds (distance) P-C4' energy: -110.730 flat angles C4'-P-C4' energy: -138.599 flat angles P-C4'-P energy: -68.335 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1318.844968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.844968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.426479 (E_RNA) where: Base-Base interactions energy: -819.885 where: short stacking energy: -347.506 Base-Backbone interact. energy: -1.665 local terms energy: -506.877137 where: bonds (distance) C4'-P energy: -98.112 bonds (distance) P-C4' energy: -108.959 flat angles C4'-P-C4' energy: -118.470 flat angles P-C4'-P energy: -87.486 tors. eta vs tors. theta energy: -93.851 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2350.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.514120 (E_RNA) where: Base-Base interactions energy: -1580.611 where: short stacking energy: -702.526 Base-Backbone interact. energy: -1.513 local terms energy: -772.389972 where: bonds (distance) C4'-P energy: -144.197 bonds (distance) P-C4' energy: -145.147 flat angles C4'-P-C4' energy: -155.412 flat angles P-C4'-P energy: -104.516 tors. eta vs tors. theta energy: -223.118 Dist. restrs. and SS energy: 4.273 (S_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: -2292.500880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.500880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.794910 (E_RNA) where: Base-Base interactions energy: -1553.181 where: short stacking energy: -660.148 Base-Backbone interact. energy: -3.545 local terms energy: -737.068968 where: bonds (distance) C4'-P energy: -140.093 bonds (distance) P-C4' energy: -139.176 flat angles C4'-P-C4' energy: -151.684 flat angles P-C4'-P energy: -96.177 tors. eta vs tors. theta energy: -209.940 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: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2099.836588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.836588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.799209 (E_RNA) where: Base-Base interactions energy: -1402.549 where: short stacking energy: -630.654 Base-Backbone interact. energy: -2.939 local terms energy: -701.311715 where: bonds (distance) C4'-P energy: -137.813 bonds (distance) P-C4' energy: -130.455 flat angles C4'-P-C4' energy: -154.178 flat angles P-C4'-P energy: -98.713 tors. eta vs tors. theta energy: -180.153 Dist. restrs. and SS energy: 6.963 (S_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: 116 Temperature: 1.050000 Total energy: -1991.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.673890 (E_RNA) where: Base-Base interactions energy: -1309.545 where: short stacking energy: -571.672 Base-Backbone interact. energy: -3.045 local terms energy: -686.084044 where: bonds (distance) C4'-P energy: -125.862 bonds (distance) P-C4' energy: -132.395 flat angles C4'-P-C4' energy: -150.920 flat angles P-C4'-P energy: -100.382 tors. eta vs tors. theta energy: -176.527 Dist. restrs. and SS energy: 6.967 (S_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: 116 Temperature: 1.100000 Total energy: -1843.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.550091 (E_RNA) where: Base-Base interactions energy: -1248.345 where: short stacking energy: -514.118 Base-Backbone interact. energy: -3.814 local terms energy: -605.391349 where: bonds (distance) C4'-P energy: -128.477 bonds (distance) P-C4' energy: -119.451 flat angles C4'-P-C4' energy: -138.567 flat angles P-C4'-P energy: -75.298 tors. eta vs tors. theta energy: -143.597 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1717.551306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.551306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.237045 (E_RNA) where: Base-Base interactions energy: -1110.321 where: short stacking energy: -490.049 Base-Backbone interact. energy: -6.185 local terms energy: -607.731106 where: bonds (distance) C4'-P energy: -125.378 bonds (distance) P-C4' energy: -138.904 flat angles C4'-P-C4' energy: -143.929 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -128.258 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: 116 Temperature: 1.200000 Total energy: -1531.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.055351 (E_RNA) where: Base-Base interactions energy: -1000.263 where: short stacking energy: -451.977 Base-Backbone interact. energy: 2.898 local terms energy: -545.690274 where: bonds (distance) C4'-P energy: -100.628 bonds (distance) P-C4' energy: -120.583 flat angles C4'-P-C4' energy: -131.897 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -110.948 Dist. restrs. and SS energy: 11.601 (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: 116 Temperature: 1.250000 Total energy: -1513.042719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.436509 (E_RNA) where: Base-Base interactions energy: -965.641 where: short stacking energy: -414.381 Base-Backbone interact. energy: -1.151 local terms energy: -554.644860 where: bonds (distance) C4'-P energy: -115.301 bonds (distance) P-C4' energy: -117.866 flat angles C4'-P-C4' energy: -116.024 flat angles P-C4'-P energy: -98.691 tors. eta vs tors. theta energy: -106.763 Dist. restrs. and SS energy: 8.394 (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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1451.736997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.736997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.538520 (E_RNA) where: Base-Base interactions energy: -948.177 where: short stacking energy: -409.085 Base-Backbone interact. energy: 0.422 local terms energy: -513.783320 where: bonds (distance) C4'-P energy: -103.195 bonds (distance) P-C4' energy: -124.399 flat angles C4'-P-C4' energy: -109.499 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1316.427996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.427996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.654953 (E_RNA) where: Base-Base interactions energy: -855.774 where: short stacking energy: -354.759 Base-Backbone interact. energy: 0.553 local terms energy: -471.433577 where: bonds (distance) C4'-P energy: -93.775 bonds (distance) P-C4' energy: -119.007 flat angles C4'-P-C4' energy: -116.810 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: 10.227 (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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2350.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.186262 (E_RNA) where: Base-Base interactions energy: -1590.288 where: short stacking energy: -694.080 Base-Backbone interact. energy: -0.435 local terms energy: -763.463183 where: bonds (distance) C4'-P energy: -147.648 bonds (distance) P-C4' energy: -132.027 flat angles C4'-P-C4' energy: -161.247 flat angles P-C4'-P energy: -105.270 tors. eta vs tors. theta energy: -217.271 Dist. restrs. and SS energy: 4.081 (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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2293.816235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.816235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.480918 (E_RNA) where: Base-Base interactions energy: -1576.758 where: short stacking energy: -649.463 Base-Backbone interact. energy: -0.980 local terms energy: -718.743390 where: bonds (distance) C4'-P energy: -137.527 bonds (distance) P-C4' energy: -120.171 flat angles C4'-P-C4' energy: -152.169 flat angles P-C4'-P energy: -107.927 tors. eta vs tors. theta energy: -200.949 Dist. restrs. and SS energy: 2.665 (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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2083.346146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.346146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.374705 (E_RNA) where: Base-Base interactions energy: -1401.512 where: short stacking energy: -600.812 Base-Backbone interact. energy: -4.060 local terms energy: -685.802352 where: bonds (distance) C4'-P energy: -136.484 bonds (distance) P-C4' energy: -138.184 flat angles C4'-P-C4' energy: -150.328 flat angles P-C4'-P energy: -84.524 tors. eta vs tors. theta energy: -176.283 Dist. restrs. and SS energy: 8.029 (S_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: 117 Temperature: 1.050000 Total energy: -1991.070261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.070261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.291913 (E_RNA) where: Base-Base interactions energy: -1329.861 where: short stacking energy: -588.444 Base-Backbone interact. energy: 0.226 local terms energy: -666.657205 where: bonds (distance) C4'-P energy: -125.645 bonds (distance) P-C4' energy: -117.573 flat angles C4'-P-C4' energy: -151.571 flat angles P-C4'-P energy: -98.653 tors. eta vs tors. theta energy: -173.216 Dist. restrs. and SS energy: 5.222 (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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1880.617567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.285495 (E_RNA) where: Base-Base interactions energy: -1283.145 where: short stacking energy: -514.603 Base-Backbone interact. energy: 3.241 local terms energy: -612.381725 where: bonds (distance) C4'-P energy: -127.503 bonds (distance) P-C4' energy: -130.584 flat angles C4'-P-C4' energy: -122.865 flat angles P-C4'-P energy: -87.501 tors. eta vs tors. theta energy: -143.929 Dist. restrs. and SS energy: 11.668 (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: 117 Temperature: 1.150000 Total energy: -1714.314661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.314661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.628792 (E_RNA) where: Base-Base interactions energy: -1183.446 where: short stacking energy: -518.576 Base-Backbone interact. energy: 3.563 local terms energy: -537.746572 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -126.327 flat angles C4'-P-C4' energy: -129.672 flat angles P-C4'-P energy: -76.077 tors. eta vs tors. theta energy: -124.685 Dist. restrs. and SS energy: 3.314 (S_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: 117 Temperature: 1.200000 Total energy: -1482.152740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.152740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.974472 (E_RNA) where: Base-Base interactions energy: -968.446 where: short stacking energy: -441.783 Base-Backbone interact. energy: 0.409 local terms energy: -523.937171 where: bonds (distance) C4'-P energy: -98.950 bonds (distance) P-C4' energy: -119.021 flat angles C4'-P-C4' energy: -126.012 flat angles P-C4'-P energy: -63.922 tors. eta vs tors. theta energy: -116.032 Dist. restrs. and SS energy: 9.822 (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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1471.902680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.902680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.888343 (E_RNA) where: Base-Base interactions energy: -979.677 where: short stacking energy: -435.156 Base-Backbone interact. energy: -2.937 local terms energy: -495.274996 where: bonds (distance) C4'-P energy: -106.955 bonds (distance) P-C4' energy: -110.800 flat angles C4'-P-C4' energy: -121.299 flat angles P-C4'-P energy: -66.447 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 5.986 (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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1413.274565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.274565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.865605 (E_RNA) where: Base-Base interactions energy: -910.448 where: short stacking energy: -377.521 Base-Backbone interact. energy: 2.235 local terms energy: -512.653485 where: bonds (distance) C4'-P energy: -123.472 bonds (distance) P-C4' energy: -113.458 flat angles C4'-P-C4' energy: -114.758 flat angles P-C4'-P energy: -64.578 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: 7.591 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1260.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.440951 (E_RNA) where: Base-Base interactions energy: -807.793 where: short stacking energy: -340.489 Base-Backbone interact. energy: -0.927 local terms energy: -465.721089 where: bonds (distance) C4'-P energy: -111.889 bonds (distance) P-C4' energy: -108.928 flat angles C4'-P-C4' energy: -115.749 flat angles P-C4'-P energy: -64.708 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 13.711 (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: 118 Temperature: 0.900000 Total energy: -2329.885093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.885093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.201469 (E_RNA) where: Base-Base interactions energy: -1610.254 where: short stacking energy: -710.515 Base-Backbone interact. energy: -1.899 local terms energy: -722.048025 where: bonds (distance) C4'-P energy: -135.486 bonds (distance) P-C4' energy: -136.053 flat angles C4'-P-C4' energy: -141.225 flat angles P-C4'-P energy: -101.800 tors. eta vs tors. theta energy: -207.484 Dist. restrs. and SS energy: 4.316 (S_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: -2277.314143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.314143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.659116 (E_RNA) where: Base-Base interactions energy: -1572.255 where: short stacking energy: -677.890 Base-Backbone interact. energy: -2.687 local terms energy: -704.717390 where: bonds (distance) C4'-P energy: -124.517 bonds (distance) P-C4' energy: -135.585 flat angles C4'-P-C4' energy: -154.623 flat angles P-C4'-P energy: -88.475 tors. eta vs tors. theta energy: -201.517 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2101.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.619779 (E_RNA) where: Base-Base interactions energy: -1428.105 where: short stacking energy: -619.864 Base-Backbone interact. energy: -1.219 local terms energy: -677.295599 where: bonds (distance) C4'-P energy: -124.730 bonds (distance) P-C4' energy: -127.675 flat angles C4'-P-C4' energy: -158.902 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -189.685 Dist. restrs. and SS energy: 4.957 (S_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: 118 Temperature: 1.050000 Total energy: -2017.872714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.872714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.970621 (E_RNA) where: Base-Base interactions energy: -1331.604 where: short stacking energy: -577.763 Base-Backbone interact. energy: -0.958 local terms energy: -692.408349 where: bonds (distance) C4'-P energy: -147.041 bonds (distance) P-C4' energy: -125.915 flat angles C4'-P-C4' energy: -144.829 flat angles P-C4'-P energy: -105.220 tors. eta vs tors. theta energy: -169.402 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1774.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.967667 (E_RNA) where: Base-Base interactions energy: -1168.849 where: short stacking energy: -504.389 Base-Backbone interact. energy: -4.554 local terms energy: -608.564631 where: bonds (distance) C4'-P energy: -119.026 bonds (distance) P-C4' energy: -122.943 flat angles C4'-P-C4' energy: -133.787 flat angles P-C4'-P energy: -99.881 tors. eta vs tors. theta energy: -132.928 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1722.665610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.665610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.854850 (E_RNA) where: Base-Base interactions energy: -1138.754 where: short stacking energy: -454.387 Base-Backbone interact. energy: -4.006 local terms energy: -591.094931 where: bonds (distance) C4'-P energy: -118.750 bonds (distance) P-C4' energy: -125.292 flat angles C4'-P-C4' energy: -138.748 flat angles P-C4'-P energy: -88.987 tors. eta vs tors. theta energy: -119.317 Dist. restrs. and SS energy: 11.189 (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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1544.498245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.498245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.837071 (E_RNA) where: Base-Base interactions energy: -1008.773 where: short stacking energy: -443.830 Base-Backbone interact. energy: -0.267 local terms energy: -549.797075 where: bonds (distance) C4'-P energy: -121.224 bonds (distance) P-C4' energy: -130.139 flat angles C4'-P-C4' energy: -125.295 flat angles P-C4'-P energy: -59.001 tors. eta vs tors. theta energy: -114.139 Dist. restrs. and SS energy: 14.339 (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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1489.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.876606 (E_RNA) where: Base-Base interactions energy: -978.534 where: short stacking energy: -422.898 Base-Backbone interact. energy: 3.863 local terms energy: -519.206157 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -124.982 flat angles C4'-P-C4' energy: -104.772 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -108.579 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1303.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.711936 (E_RNA) where: Base-Base interactions energy: -827.471 where: short stacking energy: -364.993 Base-Backbone interact. energy: 2.191 local terms energy: -503.432343 where: bonds (distance) C4'-P energy: -106.939 bonds (distance) P-C4' energy: -124.157 flat angles C4'-P-C4' energy: -108.580 flat angles P-C4'-P energy: -72.124 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: 24.971 (S_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: 118 Temperature: 1.350000 Total energy: -1366.967232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.967232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.287617 (E_RNA) where: Base-Base interactions energy: -881.386 where: short stacking energy: -380.706 Base-Backbone interact. energy: -3.651 local terms energy: -485.250828 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -120.665 flat angles C4'-P-C4' energy: -103.155 flat angles P-C4'-P energy: -75.669 tors. eta vs tors. theta energy: -89.458 Dist. restrs. and SS energy: 3.320 (S_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: -2358.702103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.702103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.442010 (E_RNA) where: Base-Base interactions energy: -1582.468 where: short stacking energy: -705.896 Base-Backbone interact. energy: -0.298 local terms energy: -780.675954 where: bonds (distance) C4'-P energy: -139.890 bonds (distance) P-C4' energy: -145.134 flat angles C4'-P-C4' energy: -166.742 flat angles P-C4'-P energy: -115.634 tors. eta vs tors. theta energy: -213.276 Dist. restrs. and SS energy: 4.740 (S_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: -2249.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.435837 (E_RNA) where: Base-Base interactions energy: -1519.893 where: short stacking energy: -629.677 Base-Backbone interact. energy: -1.534 local terms energy: -735.009010 where: bonds (distance) C4'-P energy: -122.381 bonds (distance) P-C4' energy: -148.438 flat angles C4'-P-C4' energy: -144.660 flat angles P-C4'-P energy: -118.085 tors. eta vs tors. theta energy: -201.445 Dist. restrs. and SS energy: 7.378 (S_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: 119 Temperature: 1.000000 Total energy: -2086.968354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.968354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.840739 (E_RNA) where: Base-Base interactions energy: -1410.687 where: short stacking energy: -604.421 Base-Backbone interact. energy: -2.238 local terms energy: -676.915991 where: bonds (distance) C4'-P energy: -121.391 bonds (distance) P-C4' energy: -146.144 flat angles C4'-P-C4' energy: -136.887 flat angles P-C4'-P energy: -91.105 tors. eta vs tors. theta energy: -181.390 Dist. restrs. and SS energy: 2.872 (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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1980.461938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.461938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.327304 (E_RNA) where: Base-Base interactions energy: -1339.241 where: short stacking energy: -567.385 Base-Backbone interact. energy: -3.032 local terms energy: -643.054957 where: bonds (distance) C4'-P energy: -111.156 bonds (distance) P-C4' energy: -129.795 flat angles C4'-P-C4' energy: -149.362 flat angles P-C4'-P energy: -85.241 tors. eta vs tors. theta energy: -167.500 Dist. restrs. and SS energy: 4.865 (S_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: -1817.859777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.859777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.360361 (E_RNA) where: Base-Base interactions energy: -1213.523 where: short stacking energy: -512.247 Base-Backbone interact. energy: -5.681 local terms energy: -602.157184 where: bonds (distance) C4'-P energy: -120.606 bonds (distance) P-C4' energy: -123.401 flat angles C4'-P-C4' energy: -141.605 flat angles P-C4'-P energy: -83.956 tors. eta vs tors. theta energy: -132.589 Dist. restrs. and SS energy: 3.501 (S_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: 119 Temperature: 1.150000 Total energy: -1717.437989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.437989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.824921 (E_RNA) where: Base-Base interactions energy: -1143.037 where: short stacking energy: -495.441 Base-Backbone interact. energy: -3.258 local terms energy: -583.529835 where: bonds (distance) C4'-P energy: -130.920 bonds (distance) P-C4' energy: -117.048 flat angles C4'-P-C4' energy: -130.787 flat angles P-C4'-P energy: -75.297 tors. eta vs tors. theta energy: -129.478 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1525.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.854683 (E_RNA) where: Base-Base interactions energy: -971.161 where: short stacking energy: -459.092 Base-Backbone interact. energy: -4.635 local terms energy: -563.058478 where: bonds (distance) C4'-P energy: -104.995 bonds (distance) P-C4' energy: -125.210 flat angles C4'-P-C4' energy: -145.455 flat angles P-C4'-P energy: -66.338 tors. eta vs tors. theta energy: -121.061 Dist. restrs. and SS energy: 13.799 (S_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: 119 Temperature: 1.250000 Total energy: -1474.404014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.404014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.216804 (E_RNA) where: Base-Base interactions energy: -934.619 where: short stacking energy: -412.163 Base-Backbone interact. energy: 5.155 local terms energy: -549.752548 where: bonds (distance) C4'-P energy: -123.713 bonds (distance) P-C4' energy: -118.550 flat angles C4'-P-C4' energy: -119.576 flat angles P-C4'-P energy: -89.990 tors. eta vs tors. theta energy: -97.924 Dist. restrs. and SS energy: 4.813 (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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1307.862671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.862671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.940530 (E_RNA) where: Base-Base interactions energy: -869.394 where: short stacking energy: -382.218 Base-Backbone interact. energy: -1.965 local terms energy: -452.581485 where: bonds (distance) C4'-P energy: -103.803 bonds (distance) P-C4' energy: -116.248 flat angles C4'-P-C4' energy: -96.976 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: 16.078 (S_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: 119 Temperature: 1.350000 Total energy: -1335.372078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.885287 (E_RNA) where: Base-Base interactions energy: -864.520 where: short stacking energy: -359.636 Base-Backbone interact. energy: -0.955 local terms energy: -477.409806 where: bonds (distance) C4'-P energy: -115.735 bonds (distance) P-C4' energy: -105.144 flat angles C4'-P-C4' energy: -99.044 flat angles P-C4'-P energy: -81.197 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 7.513 (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: 120 Temperature: 0.900000 Total energy: -2362.880542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.880542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.087015 (E_RNA) where: Base-Base interactions energy: -1602.820 where: short stacking energy: -695.691 Base-Backbone interact. energy: -3.083 local terms energy: -761.184381 where: bonds (distance) C4'-P energy: -146.364 bonds (distance) P-C4' energy: -147.385 flat angles C4'-P-C4' energy: -145.068 flat angles P-C4'-P energy: -107.689 tors. eta vs tors. theta energy: -214.678 Dist. restrs. and SS energy: 4.206 (S_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: -2221.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.161587 (E_RNA) where: Base-Base interactions energy: -1503.788 where: short stacking energy: -644.974 Base-Backbone interact. energy: -5.179 local terms energy: -723.194739 where: bonds (distance) C4'-P energy: -130.865 bonds (distance) P-C4' energy: -138.212 flat angles C4'-P-C4' energy: -158.923 flat angles P-C4'-P energy: -102.788 tors. eta vs tors. theta energy: -192.407 Dist. restrs. and SS energy: 10.413 (S_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: 120 Temperature: 1.000000 Total energy: -2136.498550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.498550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.817220 (E_RNA) where: Base-Base interactions energy: -1440.256 where: short stacking energy: -620.765 Base-Backbone interact. energy: -1.457 local terms energy: -699.104171 where: bonds (distance) C4'-P energy: -142.192 bonds (distance) P-C4' energy: -131.644 flat angles C4'-P-C4' energy: -150.526 flat angles P-C4'-P energy: -91.610 tors. eta vs tors. theta energy: -183.131 Dist. restrs. and SS energy: 4.319 (S_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: 120 Temperature: 1.050000 Total energy: -2001.046591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.046591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.867849 (E_RNA) where: Base-Base interactions energy: -1340.023 where: short stacking energy: -566.095 Base-Backbone interact. energy: -1.583 local terms energy: -665.261706 where: bonds (distance) C4'-P energy: -128.990 bonds (distance) P-C4' energy: -126.109 flat angles C4'-P-C4' energy: -138.515 flat angles P-C4'-P energy: -101.557 tors. eta vs tors. theta energy: -170.090 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1811.234117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.234117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.831748 (E_RNA) where: Base-Base interactions energy: -1223.343 where: short stacking energy: -557.512 Base-Backbone interact. energy: -1.221 local terms energy: -591.267692 where: bonds (distance) C4'-P energy: -124.260 bonds (distance) P-C4' energy: -117.267 flat angles C4'-P-C4' energy: -130.300 flat angles P-C4'-P energy: -81.581 tors. eta vs tors. theta energy: -137.859 Dist. restrs. and SS energy: 4.598 (S_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: 120 Temperature: 1.150000 Total energy: -1739.758036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.758036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.201555 (E_RNA) where: Base-Base interactions energy: -1147.009 where: short stacking energy: -462.937 Base-Backbone interact. energy: -2.780 local terms energy: -604.413035 where: bonds (distance) C4'-P energy: -140.328 bonds (distance) P-C4' energy: -135.493 flat angles C4'-P-C4' energy: -135.744 flat angles P-C4'-P energy: -83.275 tors. eta vs tors. theta energy: -109.573 Dist. restrs. and SS energy: 14.444 (S_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: 120 Temperature: 1.200000 Total energy: -1576.685974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.685974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.145639 (E_RNA) where: Base-Base interactions energy: -1009.217 where: short stacking energy: -435.516 Base-Backbone interact. energy: -0.871 local terms energy: -574.057301 where: bonds (distance) C4'-P energy: -111.238 bonds (distance) P-C4' energy: -109.717 flat angles C4'-P-C4' energy: -137.696 flat angles P-C4'-P energy: -91.491 tors. eta vs tors. theta energy: -123.916 Dist. restrs. and SS energy: 7.460 (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: 120 Temperature: 1.250000 Total energy: -1471.799329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.799329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.672963 (E_RNA) where: Base-Base interactions energy: -985.728 where: short stacking energy: -435.317 Base-Backbone interact. energy: -0.541 local terms energy: -489.403705 where: bonds (distance) C4'-P energy: -101.067 bonds (distance) P-C4' energy: -93.973 flat angles C4'-P-C4' energy: -117.443 flat angles P-C4'-P energy: -85.967 tors. eta vs tors. theta energy: -90.954 Dist. restrs. and SS energy: 3.874 (S_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: 120 Temperature: 1.300000 Total energy: -1453.022835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.022835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.917604 (E_RNA) where: Base-Base interactions energy: -967.686 where: short stacking energy: -406.552 Base-Backbone interact. energy: -0.274 local terms energy: -493.956840 where: bonds (distance) C4'-P energy: -109.119 bonds (distance) P-C4' energy: -114.650 flat angles C4'-P-C4' energy: -119.733 flat angles P-C4'-P energy: -63.770 tors. eta vs tors. theta energy: -86.685 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1219.992042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.992042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.084097 (E_RNA) where: Base-Base interactions energy: -781.542 where: short stacking energy: -344.216 Base-Backbone interact. energy: -0.753 local terms energy: -457.789112 where: bonds (distance) C4'-P energy: -120.094 bonds (distance) P-C4' energy: -106.685 flat angles C4'-P-C4' energy: -112.878 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -72.462 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2379.925114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.925114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.372307 (E_RNA) where: Base-Base interactions energy: -1600.632 where: short stacking energy: -707.080 Base-Backbone interact. energy: -4.475 local terms energy: -778.265152 where: bonds (distance) C4'-P energy: -141.293 bonds (distance) P-C4' energy: -135.605 flat angles C4'-P-C4' energy: -165.362 flat angles P-C4'-P energy: -107.996 tors. eta vs tors. theta energy: -228.008 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2248.823867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.823867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.657417 (E_RNA) where: Base-Base interactions energy: -1541.688 where: short stacking energy: -662.922 Base-Backbone interact. energy: -3.176 local terms energy: -711.793893 where: bonds (distance) C4'-P energy: -134.005 bonds (distance) P-C4' energy: -124.316 flat angles C4'-P-C4' energy: -140.952 flat angles P-C4'-P energy: -103.420 tors. eta vs tors. theta energy: -209.100 Dist. restrs. and SS energy: 7.834 (S_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: 121 Temperature: 1.000000 Total energy: -2148.239045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.239045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.837588 (E_RNA) where: Base-Base interactions energy: -1439.451 where: short stacking energy: -617.373 Base-Backbone interact. energy: -1.326 local terms energy: -709.059975 where: bonds (distance) C4'-P energy: -129.428 bonds (distance) P-C4' energy: -138.890 flat angles C4'-P-C4' energy: -145.118 flat angles P-C4'-P energy: -97.815 tors. eta vs tors. theta energy: -197.809 Dist. restrs. and SS energy: 1.599 (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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1980.082630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.082630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.144014 (E_RNA) where: Base-Base interactions energy: -1362.554 where: short stacking energy: -567.480 Base-Backbone interact. energy: -3.103 local terms energy: -621.486549 where: bonds (distance) C4'-P energy: -121.016 bonds (distance) P-C4' energy: -111.911 flat angles C4'-P-C4' energy: -145.178 flat angles P-C4'-P energy: -83.635 tors. eta vs tors. theta energy: -159.748 Dist. restrs. and SS energy: 7.061 (S_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: -1826.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.211593 (E_RNA) where: Base-Base interactions energy: -1217.606 where: short stacking energy: -538.942 Base-Backbone interact. energy: 0.493 local terms energy: -614.098559 where: bonds (distance) C4'-P energy: -123.504 bonds (distance) P-C4' energy: -108.753 flat angles C4'-P-C4' energy: -134.197 flat angles P-C4'-P energy: -107.460 tors. eta vs tors. theta energy: -140.185 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1713.676335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.676335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.127134 (E_RNA) where: Base-Base interactions energy: -1146.836 where: short stacking energy: -490.322 Base-Backbone interact. energy: -2.409 local terms energy: -577.882055 where: bonds (distance) C4'-P energy: -118.763 bonds (distance) P-C4' energy: -126.828 flat angles C4'-P-C4' energy: -135.120 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -137.267 Dist. restrs. and SS energy: 13.451 (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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1603.323695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.323695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.249873 (E_RNA) where: Base-Base interactions energy: -1047.686 where: short stacking energy: -424.272 Base-Backbone interact. energy: -0.482 local terms energy: -561.081524 where: bonds (distance) C4'-P energy: -121.414 bonds (distance) P-C4' energy: -131.603 flat angles C4'-P-C4' energy: -119.958 flat angles P-C4'-P energy: -80.851 tors. eta vs tors. theta energy: -107.255 Dist. restrs. and SS energy: 5.926 (S_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: 121 Temperature: 1.250000 Total energy: -1498.531691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.531691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.214918 (E_RNA) where: Base-Base interactions energy: -954.064 where: short stacking energy: -423.287 Base-Backbone interact. energy: 2.514 local terms energy: -551.665321 where: bonds (distance) C4'-P energy: -119.792 bonds (distance) P-C4' energy: -127.894 flat angles C4'-P-C4' energy: -122.430 flat angles P-C4'-P energy: -77.688 tors. eta vs tors. theta energy: -103.862 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1411.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.784921 (E_RNA) where: Base-Base interactions energy: -933.294 where: short stacking energy: -382.005 Base-Backbone interact. energy: 0.017 local terms energy: -488.507349 where: bonds (distance) C4'-P energy: -103.132 bonds (distance) P-C4' energy: -120.272 flat angles C4'-P-C4' energy: -119.104 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -85.298 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1275.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.327198 (E_RNA) where: Base-Base interactions energy: -823.458 where: short stacking energy: -369.361 Base-Backbone interact. energy: 3.122 local terms energy: -472.991566 where: bonds (distance) C4'-P energy: -100.922 bonds (distance) P-C4' energy: -119.273 flat angles C4'-P-C4' energy: -115.261 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 18.228 (S_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: -2363.716213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.716213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.345486 (E_RNA) where: Base-Base interactions energy: -1575.868 where: short stacking energy: -705.841 Base-Backbone interact. energy: -5.385 local terms energy: -786.091759 where: bonds (distance) C4'-P energy: -143.562 bonds (distance) P-C4' energy: -145.901 flat angles C4'-P-C4' energy: -158.870 flat angles P-C4'-P energy: -117.395 tors. eta vs tors. theta energy: -220.364 Dist. restrs. and SS energy: 3.629 (S_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: -2244.353992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.353992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.550020 (E_RNA) where: Base-Base interactions energy: -1491.173 where: short stacking energy: -638.477 Base-Backbone interact. energy: -6.237 local terms energy: -751.140280 where: bonds (distance) C4'-P energy: -132.135 bonds (distance) P-C4' energy: -140.185 flat angles C4'-P-C4' energy: -160.904 flat angles P-C4'-P energy: -116.271 tors. eta vs tors. theta energy: -201.646 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2124.750743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.750743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.753014 (E_RNA) where: Base-Base interactions energy: -1429.609 where: short stacking energy: -630.301 Base-Backbone interact. energy: -5.228 local terms energy: -692.916382 where: bonds (distance) C4'-P energy: -137.747 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -151.220 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -181.975 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2002.989087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.989087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.325144 (E_RNA) where: Base-Base interactions energy: -1339.492 where: short stacking energy: -582.309 Base-Backbone interact. energy: -3.297 local terms energy: -664.535894 where: bonds (distance) C4'-P energy: -112.621 bonds (distance) P-C4' energy: -121.481 flat angles C4'-P-C4' energy: -146.407 flat angles P-C4'-P energy: -105.744 tors. eta vs tors. theta energy: -178.283 Dist. restrs. and SS energy: 4.336 (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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1892.577075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.577075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.839496 (E_RNA) where: Base-Base interactions energy: -1256.731 where: short stacking energy: -546.076 Base-Backbone interact. energy: -0.735 local terms energy: -639.373666 where: bonds (distance) C4'-P energy: -127.939 bonds (distance) P-C4' energy: -129.547 flat angles C4'-P-C4' energy: -146.424 flat angles P-C4'-P energy: -83.752 tors. eta vs tors. theta energy: -151.711 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1717.385047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.385047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.205137 (E_RNA) where: Base-Base interactions energy: -1139.294 where: short stacking energy: -502.491 Base-Backbone interact. energy: 1.473 local terms energy: -591.384555 where: bonds (distance) C4'-P energy: -128.230 bonds (distance) P-C4' energy: -125.181 flat angles C4'-P-C4' energy: -135.460 flat angles P-C4'-P energy: -68.284 tors. eta vs tors. theta energy: -134.230 Dist. restrs. and SS energy: 11.820 (S_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: 122 Temperature: 1.200000 Total energy: -1567.002678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.002678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.199121 (E_RNA) where: Base-Base interactions energy: -989.399 where: short stacking energy: -421.618 Base-Backbone interact. energy: -4.621 local terms energy: -581.179063 where: bonds (distance) C4'-P energy: -112.195 bonds (distance) P-C4' energy: -147.772 flat angles C4'-P-C4' energy: -124.950 flat angles P-C4'-P energy: -90.104 tors. eta vs tors. theta energy: -106.158 Dist. restrs. and SS energy: 8.196 (S_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: 122 Temperature: 1.250000 Total energy: -1414.815424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.815424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.846944 (E_RNA) where: Base-Base interactions energy: -888.785 where: short stacking energy: -386.384 Base-Backbone interact. energy: 3.332 local terms energy: -535.393657 where: bonds (distance) C4'-P energy: -118.707 bonds (distance) P-C4' energy: -122.390 flat angles C4'-P-C4' energy: -123.823 flat angles P-C4'-P energy: -71.842 tors. eta vs tors. theta energy: -98.632 Dist. restrs. and SS energy: 6.032 (S_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: 122 Temperature: 1.300000 Total energy: -1384.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.402179 (E_RNA) where: Base-Base interactions energy: -912.583 where: short stacking energy: -402.085 Base-Backbone interact. energy: 0.482 local terms energy: -495.301214 where: bonds (distance) C4'-P energy: -100.399 bonds (distance) P-C4' energy: -108.566 flat angles C4'-P-C4' energy: -108.323 flat angles P-C4'-P energy: -77.280 tors. eta vs tors. theta energy: -100.733 Dist. restrs. and SS energy: 22.417 (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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1251.497889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.497889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.671208 (E_RNA) where: Base-Base interactions energy: -819.295 where: short stacking energy: -353.019 Base-Backbone interact. energy: -2.558 local terms energy: -447.817723 where: bonds (distance) C4'-P energy: -92.084 bonds (distance) P-C4' energy: -111.229 flat angles C4'-P-C4' energy: -103.665 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: 18.173 (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: 123 Temperature: 0.900000 Total energy: -2394.762109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.762109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.988164 (E_RNA) where: Base-Base interactions energy: -1608.361 where: short stacking energy: -730.470 Base-Backbone interact. energy: -0.625 local terms energy: -789.001928 where: bonds (distance) C4'-P energy: -146.859 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -164.305 flat angles P-C4'-P energy: -120.790 tors. eta vs tors. theta energy: -235.820 Dist. restrs. and SS energy: 3.226 (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: 123 Temperature: 0.950000 Total energy: -2232.626854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.626854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.581336 (E_RNA) where: Base-Base interactions energy: -1515.370 where: short stacking energy: -640.677 Base-Backbone interact. energy: -7.306 local terms energy: -715.904831 where: bonds (distance) C4'-P energy: -130.667 bonds (distance) P-C4' energy: -123.674 flat angles C4'-P-C4' energy: -160.953 flat angles P-C4'-P energy: -101.196 tors. eta vs tors. theta energy: -199.416 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2109.830956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.830956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.292916 (E_RNA) where: Base-Base interactions energy: -1398.588 where: short stacking energy: -586.985 Base-Backbone interact. energy: -2.087 local terms energy: -714.617154 where: bonds (distance) C4'-P energy: -130.458 bonds (distance) P-C4' energy: -135.639 flat angles C4'-P-C4' energy: -137.846 flat angles P-C4'-P energy: -122.606 tors. eta vs tors. theta energy: -188.069 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1983.670166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.670166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.838519 (E_RNA) where: Base-Base interactions energy: -1328.043 where: short stacking energy: -563.021 Base-Backbone interact. energy: -0.446 local terms energy: -660.349465 where: bonds (distance) C4'-P energy: -132.255 bonds (distance) P-C4' energy: -132.419 flat angles C4'-P-C4' energy: -136.560 flat angles P-C4'-P energy: -93.939 tors. eta vs tors. theta energy: -165.176 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1853.534368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.534368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.109570 (E_RNA) where: Base-Base interactions energy: -1237.207 where: short stacking energy: -538.102 Base-Backbone interact. energy: -4.455 local terms energy: -615.447967 where: bonds (distance) C4'-P energy: -107.063 bonds (distance) P-C4' energy: -128.065 flat angles C4'-P-C4' energy: -143.466 flat angles P-C4'-P energy: -89.186 tors. eta vs tors. theta energy: -147.668 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: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1733.613291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.193474 (E_RNA) where: Base-Base interactions energy: -1146.383 where: short stacking energy: -492.442 Base-Backbone interact. energy: -2.360 local terms energy: -598.449809 where: bonds (distance) C4'-P energy: -127.713 bonds (distance) P-C4' energy: -132.862 flat angles C4'-P-C4' energy: -126.459 flat angles P-C4'-P energy: -75.421 tors. eta vs tors. theta energy: -135.995 Dist. restrs. and SS energy: 13.580 (S_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: 123 Temperature: 1.200000 Total energy: -1566.161782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.161782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.625445 (E_RNA) where: Base-Base interactions energy: -1005.307 where: short stacking energy: -452.770 Base-Backbone interact. energy: -1.927 local terms energy: -566.391408 where: bonds (distance) C4'-P energy: -118.444 bonds (distance) P-C4' energy: -128.859 flat angles C4'-P-C4' energy: -130.150 flat angles P-C4'-P energy: -73.163 tors. eta vs tors. theta energy: -115.776 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1487.039240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.039240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.848376 (E_RNA) where: Base-Base interactions energy: -997.521 where: short stacking energy: -424.965 Base-Backbone interact. energy: 3.559 local terms energy: -502.885987 where: bonds (distance) C4'-P energy: -79.809 bonds (distance) P-C4' energy: -129.344 flat angles C4'-P-C4' energy: -120.291 flat angles P-C4'-P energy: -73.927 tors. eta vs tors. theta energy: -99.515 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1405.669322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.669322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.183000 (E_RNA) where: Base-Base interactions energy: -914.320 where: short stacking energy: -363.325 Base-Backbone interact. energy: -1.280 local terms energy: -496.583574 where: bonds (distance) C4'-P energy: -92.352 bonds (distance) P-C4' energy: -123.608 flat angles C4'-P-C4' energy: -103.260 flat angles P-C4'-P energy: -88.451 tors. eta vs tors. theta energy: -88.912 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1255.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.074904 (E_RNA) where: Base-Base interactions energy: -798.822 where: short stacking energy: -362.731 Base-Backbone interact. energy: -1.106 local terms energy: -480.146847 where: bonds (distance) C4'-P energy: -111.042 bonds (distance) P-C4' energy: -113.580 flat angles C4'-P-C4' energy: -109.866 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 24.371 (S_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: 124 Temperature: 0.900000 Total energy: -2334.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.904231 (E_RNA) where: Base-Base interactions energy: -1586.707 where: short stacking energy: -685.471 Base-Backbone interact. energy: -7.709 local terms energy: -750.489129 where: bonds (distance) C4'-P energy: -142.777 bonds (distance) P-C4' energy: -133.349 flat angles C4'-P-C4' energy: -160.489 flat angles P-C4'-P energy: -99.307 tors. eta vs tors. theta energy: -214.568 Dist. restrs. and SS energy: 10.332 (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: 124 Temperature: 0.950000 Total energy: -2337.785924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.785924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.651143 (E_RNA) where: Base-Base interactions energy: -1585.482 where: short stacking energy: -700.910 Base-Backbone interact. energy: -0.237 local terms energy: -755.932171 where: bonds (distance) C4'-P energy: -116.341 bonds (distance) P-C4' energy: -134.789 flat angles C4'-P-C4' energy: -157.957 flat angles P-C4'-P energy: -107.124 tors. eta vs tors. theta energy: -239.721 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2075.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.521348 (E_RNA) where: Base-Base interactions energy: -1425.309 where: short stacking energy: -620.699 Base-Backbone interact. energy: -1.365 local terms energy: -651.847202 where: bonds (distance) C4'-P energy: -122.625 bonds (distance) P-C4' energy: -123.229 flat angles C4'-P-C4' energy: -143.014 flat angles P-C4'-P energy: -89.881 tors. eta vs tors. theta energy: -173.099 Dist. restrs. and SS energy: 2.761 (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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2015.032760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.032760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.737155 (E_RNA) where: Base-Base interactions energy: -1365.647 where: short stacking energy: -552.724 Base-Backbone interact. energy: -2.596 local terms energy: -652.494399 where: bonds (distance) C4'-P energy: -131.950 bonds (distance) P-C4' energy: -131.529 flat angles C4'-P-C4' energy: -128.572 flat angles P-C4'-P energy: -103.079 tors. eta vs tors. theta energy: -157.365 Dist. restrs. and SS energy: 5.704 (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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1893.020621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.020621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.088474 (E_RNA) where: Base-Base interactions energy: -1264.910 where: short stacking energy: -555.626 Base-Backbone interact. energy: -0.511 local terms energy: -631.667372 where: bonds (distance) C4'-P energy: -115.651 bonds (distance) P-C4' energy: -112.962 flat angles C4'-P-C4' energy: -152.874 flat angles P-C4'-P energy: -91.686 tors. eta vs tors. theta energy: -158.494 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1658.235599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.235599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.573790 (E_RNA) where: Base-Base interactions energy: -1090.940 where: short stacking energy: -479.295 Base-Backbone interact. energy: 3.169 local terms energy: -583.803120 where: bonds (distance) C4'-P energy: -116.723 bonds (distance) P-C4' energy: -122.340 flat angles C4'-P-C4' energy: -132.393 flat angles P-C4'-P energy: -85.412 tors. eta vs tors. theta energy: -126.935 Dist. restrs. and SS energy: 13.338 (S_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: 124 Temperature: 1.200000 Total energy: -1607.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.791433 (E_RNA) where: Base-Base interactions energy: -1051.080 where: short stacking energy: -442.385 Base-Backbone interact. energy: 8.029 local terms energy: -573.740972 where: bonds (distance) C4'-P energy: -124.085 bonds (distance) P-C4' energy: -121.041 flat angles C4'-P-C4' energy: -133.154 flat angles P-C4'-P energy: -86.953 tors. eta vs tors. theta energy: -108.508 Dist. restrs. and SS energy: 8.869 (S_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: 124 Temperature: 1.250000 Total energy: -1420.139690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.139690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.606872 (E_RNA) where: Base-Base interactions energy: -954.629 where: short stacking energy: -383.867 Base-Backbone interact. energy: 6.215 local terms energy: -475.192712 where: bonds (distance) C4'-P energy: -109.983 bonds (distance) P-C4' energy: -112.518 flat angles C4'-P-C4' energy: -112.852 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -63.806 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1392.817862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.817862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.475105 (E_RNA) where: Base-Base interactions energy: -898.411 where: short stacking energy: -393.471 Base-Backbone interact. energy: -1.393 local terms energy: -501.671119 where: bonds (distance) C4'-P energy: -103.980 bonds (distance) P-C4' energy: -112.419 flat angles C4'-P-C4' energy: -117.306 flat angles P-C4'-P energy: -68.011 tors. eta vs tors. theta energy: -99.956 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1202.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.364654 (E_RNA) where: Base-Base interactions energy: -772.236 where: short stacking energy: -325.964 Base-Backbone interact. energy: 1.405 local terms energy: -444.534131 where: bonds (distance) C4'-P energy: -109.560 bonds (distance) P-C4' energy: -114.812 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 13.189 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2329.346118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.346118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.234623 (E_RNA) where: Base-Base interactions energy: -1561.564 where: short stacking energy: -663.757 Base-Backbone interact. energy: -1.504 local terms energy: -772.166051 where: bonds (distance) C4'-P energy: -145.761 bonds (distance) P-C4' energy: -151.407 flat angles C4'-P-C4' energy: -164.694 flat angles P-C4'-P energy: -102.507 tors. eta vs tors. theta energy: -207.798 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2352.305767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.305767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.639073 (E_RNA) where: Base-Base interactions energy: -1603.066 where: short stacking energy: -687.742 Base-Backbone interact. energy: -5.048 local terms energy: -748.525108 where: bonds (distance) C4'-P energy: -128.076 bonds (distance) P-C4' energy: -138.008 flat angles C4'-P-C4' energy: -156.277 flat angles P-C4'-P energy: -101.912 tors. eta vs tors. theta energy: -224.252 Dist. restrs. and SS energy: 4.333 (S_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: 125 Temperature: 1.000000 Total energy: -2105.434182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.434182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.370539 (E_RNA) where: Base-Base interactions energy: -1417.685 where: short stacking energy: -638.604 Base-Backbone interact. energy: -1.722 local terms energy: -691.963309 where: bonds (distance) C4'-P energy: -143.053 bonds (distance) P-C4' energy: -126.772 flat angles C4'-P-C4' energy: -148.421 flat angles P-C4'-P energy: -92.051 tors. eta vs tors. theta energy: -181.666 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2000.222813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.222813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.771663 (E_RNA) where: Base-Base interactions energy: -1362.282 where: short stacking energy: -558.734 Base-Backbone interact. energy: -3.645 local terms energy: -639.844712 where: bonds (distance) C4'-P energy: -133.231 bonds (distance) P-C4' energy: -131.165 flat angles C4'-P-C4' energy: -133.709 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -152.748 Dist. restrs. and SS energy: 5.549 (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: -1887.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.416291 (E_RNA) where: Base-Base interactions energy: -1254.927 where: short stacking energy: -531.724 Base-Backbone interact. energy: -0.047 local terms energy: -637.442857 where: bonds (distance) C4'-P energy: -114.616 bonds (distance) P-C4' energy: -129.401 flat angles C4'-P-C4' energy: -136.298 flat angles P-C4'-P energy: -102.519 tors. eta vs tors. theta energy: -154.609 Dist. restrs. and SS energy: 5.042 (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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1659.476835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.476835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.627123 (E_RNA) where: Base-Base interactions energy: -1118.222 where: short stacking energy: -485.646 Base-Backbone interact. energy: -1.450 local terms energy: -545.954993 where: bonds (distance) C4'-P energy: -107.205 bonds (distance) P-C4' energy: -105.882 flat angles C4'-P-C4' energy: -124.646 flat angles P-C4'-P energy: -80.377 tors. eta vs tors. theta energy: -127.845 Dist. restrs. and SS energy: 6.150 (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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1595.386610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.386610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.526649 (E_RNA) where: Base-Base interactions energy: -1088.789 where: short stacking energy: -448.756 Base-Backbone interact. energy: -1.946 local terms energy: -517.792567 where: bonds (distance) C4'-P energy: -106.631 bonds (distance) P-C4' energy: -118.909 flat angles C4'-P-C4' energy: -116.109 flat angles P-C4'-P energy: -57.688 tors. eta vs tors. theta energy: -118.455 Dist. restrs. and SS energy: 13.140 (S_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: 125 Temperature: 1.250000 Total energy: -1481.577065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.577065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.907515 (E_RNA) where: Base-Base interactions energy: -987.494 where: short stacking energy: -416.382 Base-Backbone interact. energy: -1.255 local terms energy: -502.158380 where: bonds (distance) C4'-P energy: -86.813 bonds (distance) P-C4' energy: -116.015 flat angles C4'-P-C4' energy: -113.571 flat angles P-C4'-P energy: -76.967 tors. eta vs tors. theta energy: -108.793 Dist. restrs. and SS energy: 9.330 (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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1424.178640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.178640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.992408 (E_RNA) where: Base-Base interactions energy: -948.746 where: short stacking energy: -410.321 Base-Backbone interact. energy: 3.623 local terms energy: -481.869274 where: bonds (distance) C4'-P energy: -102.831 bonds (distance) P-C4' energy: -112.901 flat angles C4'-P-C4' energy: -121.372 flat angles P-C4'-P energy: -78.240 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1206.202404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.202404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.312697 (E_RNA) where: Base-Base interactions energy: -777.057 where: short stacking energy: -343.048 Base-Backbone interact. energy: -0.028 local terms energy: -460.227024 where: bonds (distance) C4'-P energy: -110.829 bonds (distance) P-C4' energy: -118.869 flat angles C4'-P-C4' energy: -98.478 flat angles P-C4'-P energy: -63.281 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 31.110 (S_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: -2378.858585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.858585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.526899 (E_RNA) where: Base-Base interactions energy: -1618.372 where: short stacking energy: -720.792 Base-Backbone interact. energy: -2.801 local terms energy: -761.354411 where: bonds (distance) C4'-P energy: -144.961 bonds (distance) P-C4' energy: -140.474 flat angles C4'-P-C4' energy: -151.709 flat angles P-C4'-P energy: -95.741 tors. eta vs tors. theta energy: -228.470 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2269.597110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.597110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.274065 (E_RNA) where: Base-Base interactions energy: -1545.494 where: short stacking energy: -657.472 Base-Backbone interact. energy: -4.083 local terms energy: -727.696934 where: bonds (distance) C4'-P energy: -128.684 bonds (distance) P-C4' energy: -141.400 flat angles C4'-P-C4' energy: -159.178 flat angles P-C4'-P energy: -104.788 tors. eta vs tors. theta energy: -193.647 Dist. restrs. and SS energy: 7.677 (S_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: 126 Temperature: 1.000000 Total energy: -2124.627484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.627484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.351125 (E_RNA) where: Base-Base interactions energy: -1411.306 where: short stacking energy: -641.192 Base-Backbone interact. energy: 1.712 local terms energy: -716.756880 where: bonds (distance) C4'-P energy: -133.097 bonds (distance) P-C4' energy: -121.066 flat angles C4'-P-C4' energy: -156.157 flat angles P-C4'-P energy: -107.228 tors. eta vs tors. theta energy: -199.209 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1956.780298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.780298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.591074 (E_RNA) where: Base-Base interactions energy: -1312.162 where: short stacking energy: -560.690 Base-Backbone interact. energy: 0.366 local terms energy: -651.795085 where: bonds (distance) C4'-P energy: -126.676 bonds (distance) P-C4' energy: -122.660 flat angles C4'-P-C4' energy: -141.797 flat angles P-C4'-P energy: -83.928 tors. eta vs tors. theta energy: -176.734 Dist. restrs. and SS energy: 6.811 (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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1959.442024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.442024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.353184 (E_RNA) where: Base-Base interactions energy: -1308.475 where: short stacking energy: -587.397 Base-Backbone interact. energy: -4.437 local terms energy: -650.441416 where: bonds (distance) C4'-P energy: -116.331 bonds (distance) P-C4' energy: -129.268 flat angles C4'-P-C4' energy: -144.834 flat angles P-C4'-P energy: -91.134 tors. eta vs tors. theta energy: -168.876 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1660.845389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.845389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.763876 (E_RNA) where: Base-Base interactions energy: -1084.594 where: short stacking energy: -467.724 Base-Backbone interact. energy: 0.596 local terms energy: -581.766744 where: bonds (distance) C4'-P energy: -134.289 bonds (distance) P-C4' energy: -124.272 flat angles C4'-P-C4' energy: -120.994 flat angles P-C4'-P energy: -80.802 tors. eta vs tors. theta energy: -121.409 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1578.239194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.619530 (E_RNA) where: Base-Base interactions energy: -1027.197 where: short stacking energy: -474.153 Base-Backbone interact. energy: -1.779 local terms energy: -565.643407 where: bonds (distance) C4'-P energy: -103.141 bonds (distance) P-C4' energy: -127.504 flat angles C4'-P-C4' energy: -124.434 flat angles P-C4'-P energy: -87.727 tors. eta vs tors. theta energy: -122.838 Dist. restrs. and SS energy: 16.380 (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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1497.012260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.012260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.022044 (E_RNA) where: Base-Base interactions energy: -973.113 where: short stacking energy: -416.923 Base-Backbone interact. energy: -0.475 local terms energy: -529.434546 where: bonds (distance) C4'-P energy: -116.306 bonds (distance) P-C4' energy: -116.790 flat angles C4'-P-C4' energy: -116.764 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -99.473 Dist. restrs. and SS energy: 6.010 (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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1369.620403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.620403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.238168 (E_RNA) where: Base-Base interactions energy: -915.054 where: short stacking energy: -365.962 Base-Backbone interact. energy: 0.251 local terms energy: -465.434875 where: bonds (distance) C4'-P energy: -96.144 bonds (distance) P-C4' energy: -125.659 flat angles C4'-P-C4' energy: -128.947 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 10.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1219.784236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.784236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.400325 (E_RNA) where: Base-Base interactions energy: -773.955 where: short stacking energy: -325.225 Base-Backbone interact. energy: -2.402 local terms energy: -469.043432 where: bonds (distance) C4'-P energy: -107.636 bonds (distance) P-C4' energy: -132.488 flat angles C4'-P-C4' energy: -114.548 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 25.616 (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: 127 Temperature: 0.900000 Total energy: -2380.213192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.213192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.277540 (E_RNA) where: Base-Base interactions energy: -1594.583 where: short stacking energy: -702.991 Base-Backbone interact. energy: -3.128 local terms energy: -786.566905 where: bonds (distance) C4'-P energy: -119.417 bonds (distance) P-C4' energy: -154.725 flat angles C4'-P-C4' energy: -167.059 flat angles P-C4'-P energy: -114.971 tors. eta vs tors. theta energy: -230.395 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: 127 Temperature: 0.950000 Total energy: -2262.832356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.832356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.355445 (E_RNA) where: Base-Base interactions energy: -1532.738 where: short stacking energy: -653.714 Base-Backbone interact. energy: -5.048 local terms energy: -732.569862 where: bonds (distance) C4'-P energy: -124.732 bonds (distance) P-C4' energy: -144.181 flat angles C4'-P-C4' energy: -158.625 flat angles P-C4'-P energy: -103.616 tors. eta vs tors. theta energy: -201.416 Dist. restrs. and SS energy: 7.523 (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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2079.641142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.641142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.086613 (E_RNA) where: Base-Base interactions energy: -1377.169 where: short stacking energy: -592.458 Base-Backbone interact. energy: -2.374 local terms energy: -706.543057 where: bonds (distance) C4'-P energy: -139.736 bonds (distance) P-C4' energy: -149.294 flat angles C4'-P-C4' energy: -129.736 flat angles P-C4'-P energy: -100.277 tors. eta vs tors. theta energy: -187.501 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: 127 Temperature: 1.050000 Total energy: -1948.531870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.531870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.635420 (E_RNA) where: Base-Base interactions energy: -1316.008 where: short stacking energy: -574.809 Base-Backbone interact. energy: 0.058 local terms energy: -637.685939 where: bonds (distance) C4'-P energy: -102.662 bonds (distance) P-C4' energy: -136.334 flat angles C4'-P-C4' energy: -142.123 flat angles P-C4'-P energy: -97.027 tors. eta vs tors. theta energy: -159.540 Dist. restrs. and SS energy: 5.104 (S_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: 127 Temperature: 1.100000 Total energy: -1854.655627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.655627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.485051 (E_RNA) where: Base-Base interactions energy: -1239.336 where: short stacking energy: -514.947 Base-Backbone interact. energy: 0.216 local terms energy: -619.364848 where: bonds (distance) C4'-P energy: -103.374 bonds (distance) P-C4' energy: -133.564 flat angles C4'-P-C4' energy: -152.287 flat angles P-C4'-P energy: -89.368 tors. eta vs tors. theta energy: -140.771 Dist. restrs. and SS energy: 3.829 (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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1661.148681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.148681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.481978 (E_RNA) where: Base-Base interactions energy: -1100.546 where: short stacking energy: -475.487 Base-Backbone interact. energy: -1.816 local terms energy: -568.120385 where: bonds (distance) C4'-P energy: -120.811 bonds (distance) P-C4' energy: -107.661 flat angles C4'-P-C4' energy: -126.966 flat angles P-C4'-P energy: -78.566 tors. eta vs tors. theta energy: -134.117 Dist. restrs. and SS energy: 9.333 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1503.320847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.320847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.267659 (E_RNA) where: Base-Base interactions energy: -961.453 where: short stacking energy: -416.104 Base-Backbone interact. energy: -1.326 local terms energy: -548.488595 where: bonds (distance) C4'-P energy: -129.689 bonds (distance) P-C4' energy: -117.949 flat angles C4'-P-C4' energy: -122.848 flat angles P-C4'-P energy: -87.307 tors. eta vs tors. theta energy: -90.695 Dist. restrs. and SS energy: 7.947 (S_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: 127 Temperature: 1.250000 Total energy: -1570.870924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.870924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.700077 (E_RNA) where: Base-Base interactions energy: -1040.987 where: short stacking energy: -442.046 Base-Backbone interact. energy: -4.249 local terms energy: -528.463733 where: bonds (distance) C4'-P energy: -107.639 bonds (distance) P-C4' energy: -121.661 flat angles C4'-P-C4' energy: -117.130 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 2.829 (S_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: -1331.827593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.827593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.313329 (E_RNA) where: Base-Base interactions energy: -848.519 where: short stacking energy: -342.333 Base-Backbone interact. energy: 1.345 local terms energy: -498.138904 where: bonds (distance) C4'-P energy: -93.506 bonds (distance) P-C4' energy: -128.341 flat angles C4'-P-C4' energy: -123.030 flat angles P-C4'-P energy: -80.515 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: 13.486 (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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1210.527158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.527158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.745814 (E_RNA) where: Base-Base interactions energy: -766.333 where: short stacking energy: -318.757 Base-Backbone interact. energy: 6.897 local terms energy: -465.310176 where: bonds (distance) C4'-P energy: -110.212 bonds (distance) P-C4' energy: -129.404 flat angles C4'-P-C4' energy: -107.479 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 14.219 (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: 128 Temperature: 0.900000 Total energy: -2376.674919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.674919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.076479 (E_RNA) where: Base-Base interactions energy: -1612.733 where: short stacking energy: -715.719 Base-Backbone interact. energy: -3.632 local terms energy: -764.711773 where: bonds (distance) C4'-P energy: -141.504 bonds (distance) P-C4' energy: -136.891 flat angles C4'-P-C4' energy: -153.705 flat angles P-C4'-P energy: -116.342 tors. eta vs tors. theta energy: -216.269 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2273.631575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.631575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.847066 (E_RNA) where: Base-Base interactions energy: -1528.216 where: short stacking energy: -644.913 Base-Backbone interact. energy: -5.785 local terms energy: -747.845652 where: bonds (distance) C4'-P energy: -131.703 bonds (distance) P-C4' energy: -136.694 flat angles C4'-P-C4' energy: -158.779 flat angles P-C4'-P energy: -117.669 tors. eta vs tors. theta energy: -203.000 Dist. restrs. and SS energy: 8.215 (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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2110.384221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.384221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.214013 (E_RNA) where: Base-Base interactions energy: -1420.914 where: short stacking energy: -622.118 Base-Backbone interact. energy: -0.170 local terms energy: -691.130823 where: bonds (distance) C4'-P energy: -130.694 bonds (distance) P-C4' energy: -129.829 flat angles C4'-P-C4' energy: -147.268 flat angles P-C4'-P energy: -92.538 tors. eta vs tors. theta energy: -190.802 Dist. restrs. and SS energy: 1.830 (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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1963.327838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.327838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.273826 (E_RNA) where: Base-Base interactions energy: -1311.987 where: short stacking energy: -547.950 Base-Backbone interact. energy: -1.380 local terms energy: -652.907110 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -138.677 flat angles C4'-P-C4' energy: -147.364 flat angles P-C4'-P energy: -104.128 tors. eta vs tors. theta energy: -146.160 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1848.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.060627 (E_RNA) where: Base-Base interactions energy: -1237.399 where: short stacking energy: -521.532 Base-Backbone interact. energy: -2.952 local terms energy: -612.709687 where: bonds (distance) C4'-P energy: -129.874 bonds (distance) P-C4' energy: -114.110 flat angles C4'-P-C4' energy: -136.063 flat angles P-C4'-P energy: -88.331 tors. eta vs tors. theta energy: -144.331 Dist. restrs. and SS energy: 4.471 (S_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: 128 Temperature: 1.150000 Total energy: -1650.080876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.080876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.368648 (E_RNA) where: Base-Base interactions energy: -1061.901 where: short stacking energy: -465.327 Base-Backbone interact. energy: 6.167 local terms energy: -598.635027 where: bonds (distance) C4'-P energy: -140.579 bonds (distance) P-C4' energy: -114.982 flat angles C4'-P-C4' energy: -139.765 flat angles P-C4'-P energy: -78.870 tors. eta vs tors. theta energy: -124.438 Dist. restrs. and SS energy: 4.288 (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: 128 Temperature: 1.200000 Total energy: -1668.862638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.712310 (E_RNA) where: Base-Base interactions energy: -1070.283 where: short stacking energy: -461.588 Base-Backbone interact. energy: -0.436 local terms energy: -602.993432 where: bonds (distance) C4'-P energy: -122.979 bonds (distance) P-C4' energy: -122.343 flat angles C4'-P-C4' energy: -148.924 flat angles P-C4'-P energy: -77.967 tors. eta vs tors. theta energy: -130.781 Dist. restrs. and SS energy: 4.850 (S_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: -1440.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.228000 (E_RNA) where: Base-Base interactions energy: -931.722 where: short stacking energy: -403.368 Base-Backbone interact. energy: 0.262 local terms energy: -525.768726 where: bonds (distance) C4'-P energy: -105.180 bonds (distance) P-C4' energy: -123.326 flat angles C4'-P-C4' energy: -124.747 flat angles P-C4'-P energy: -74.329 tors. eta vs tors. theta energy: -98.186 Dist. restrs. and SS energy: 16.429 (S_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: -1393.645089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.645089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.535290 (E_RNA) where: Base-Base interactions energy: -915.114 where: short stacking energy: -393.871 Base-Backbone interact. energy: 1.214 local terms energy: -484.634697 where: bonds (distance) C4'-P energy: -112.982 bonds (distance) P-C4' energy: -117.968 flat angles C4'-P-C4' energy: -119.296 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1277.218573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.218573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.802945 (E_RNA) where: Base-Base interactions energy: -823.418 where: short stacking energy: -322.419 Base-Backbone interact. energy: 0.048 local terms energy: -465.432609 where: bonds (distance) C4'-P energy: -127.929 bonds (distance) P-C4' energy: -110.008 flat angles C4'-P-C4' energy: -104.682 flat angles P-C4'-P energy: -64.187 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 11.584 (S_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: -2347.300473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.300473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.518363 (E_RNA) where: Base-Base interactions energy: -1615.178 where: short stacking energy: -715.783 Base-Backbone interact. energy: -3.388 local terms energy: -732.952355 where: bonds (distance) C4'-P energy: -135.857 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -143.702 flat angles P-C4'-P energy: -105.815 tors. eta vs tors. theta energy: -221.590 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2254.416145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.416145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.782887 (E_RNA) where: Base-Base interactions energy: -1553.439 where: short stacking energy: -654.186 Base-Backbone interact. energy: -6.807 local terms energy: -700.536540 where: bonds (distance) C4'-P energy: -130.007 bonds (distance) P-C4' energy: -133.104 flat angles C4'-P-C4' energy: -144.913 flat angles P-C4'-P energy: -95.549 tors. eta vs tors. theta energy: -196.964 Dist. restrs. and SS energy: 6.367 (S_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: 129 Temperature: 1.000000 Total energy: -2087.438717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.438717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.523808 (E_RNA) where: Base-Base interactions energy: -1392.730 where: short stacking energy: -602.811 Base-Backbone interact. energy: -2.482 local terms energy: -694.311726 where: bonds (distance) C4'-P energy: -132.186 bonds (distance) P-C4' energy: -134.369 flat angles C4'-P-C4' energy: -145.982 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -182.319 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2055.673113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.215282 (E_RNA) where: Base-Base interactions energy: -1393.328 where: short stacking energy: -580.248 Base-Backbone interact. energy: -0.447 local terms energy: -664.440311 where: bonds (distance) C4'-P energy: -131.731 bonds (distance) P-C4' energy: -132.143 flat angles C4'-P-C4' energy: -140.297 flat angles P-C4'-P energy: -100.129 tors. eta vs tors. theta energy: -160.140 Dist. restrs. and SS energy: 2.542 (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: 129 Temperature: 1.100000 Total energy: -1789.922432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.922432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.924672 (E_RNA) where: Base-Base interactions energy: -1164.239 where: short stacking energy: -499.251 Base-Backbone interact. energy: -1.275 local terms energy: -626.410098 where: bonds (distance) C4'-P energy: -127.228 bonds (distance) P-C4' energy: -113.172 flat angles C4'-P-C4' energy: -137.493 flat angles P-C4'-P energy: -105.958 tors. eta vs tors. theta energy: -142.559 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1684.918944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.918944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.153647 (E_RNA) where: Base-Base interactions energy: -1101.751 where: short stacking energy: -499.138 Base-Backbone interact. energy: -0.855 local terms energy: -598.547565 where: bonds (distance) C4'-P energy: -108.714 bonds (distance) P-C4' energy: -130.336 flat angles C4'-P-C4' energy: -132.124 flat angles P-C4'-P energy: -70.149 tors. eta vs tors. theta energy: -157.225 Dist. restrs. and SS energy: 16.235 (S_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: 129 Temperature: 1.200000 Total energy: -1704.006089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.006089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.374222 (E_RNA) where: Base-Base interactions energy: -1157.737 where: short stacking energy: -467.935 Base-Backbone interact. energy: -0.691 local terms energy: -550.946322 where: bonds (distance) C4'-P energy: -103.723 bonds (distance) P-C4' energy: -110.673 flat angles C4'-P-C4' energy: -132.795 flat angles P-C4'-P energy: -78.369 tors. eta vs tors. theta energy: -125.385 Dist. restrs. and SS energy: 5.368 (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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1484.879487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.879487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.936921 (E_RNA) where: Base-Base interactions energy: -981.558 where: short stacking energy: -397.402 Base-Backbone interact. energy: -0.040 local terms energy: -506.339268 where: bonds (distance) C4'-P energy: -120.061 bonds (distance) P-C4' energy: -99.457 flat angles C4'-P-C4' energy: -112.154 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -94.933 Dist. restrs. and SS energy: 3.057 (S_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: 129 Temperature: 1.300000 Total energy: -1367.210785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.210785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.284268 (E_RNA) where: Base-Base interactions energy: -885.381 where: short stacking energy: -399.534 Base-Backbone interact. energy: 0.275 local terms energy: -494.178088 where: bonds (distance) C4'-P energy: -92.083 bonds (distance) P-C4' energy: -128.319 flat angles C4'-P-C4' energy: -112.030 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -85.284 Dist. restrs. and SS energy: 12.073 (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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1275.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.365827 (E_RNA) where: Base-Base interactions energy: -821.456 where: short stacking energy: -350.568 Base-Backbone interact. energy: -0.027 local terms energy: -466.883059 where: bonds (distance) C4'-P energy: -104.064 bonds (distance) P-C4' energy: -122.295 flat angles C4'-P-C4' energy: -102.097 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: 12.949 (S_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: -2386.862283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.862283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.151397 (E_RNA) where: Base-Base interactions energy: -1622.955 where: short stacking energy: -718.409 Base-Backbone interact. energy: -0.754 local terms energy: -766.442401 where: bonds (distance) C4'-P energy: -137.098 bonds (distance) P-C4' energy: -148.953 flat angles C4'-P-C4' energy: -149.824 flat angles P-C4'-P energy: -111.408 tors. eta vs tors. theta energy: -219.160 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2276.877384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.877384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.737969 (E_RNA) where: Base-Base interactions energy: -1535.236 where: short stacking energy: -658.132 Base-Backbone interact. energy: -5.343 local terms energy: -744.159263 where: bonds (distance) C4'-P energy: -137.876 bonds (distance) P-C4' energy: -133.757 flat angles C4'-P-C4' energy: -155.710 flat angles P-C4'-P energy: -102.359 tors. eta vs tors. theta energy: -214.457 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2135.392016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.392016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.734628 (E_RNA) where: Base-Base interactions energy: -1439.674 where: short stacking energy: -603.850 Base-Backbone interact. energy: -3.013 local terms energy: -696.047061 where: bonds (distance) C4'-P energy: -125.904 bonds (distance) P-C4' energy: -151.753 flat angles C4'-P-C4' energy: -137.640 flat angles P-C4'-P energy: -104.396 tors. eta vs tors. theta energy: -176.354 Dist. restrs. and SS energy: 3.343 (S_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: 130 Temperature: 1.050000 Total energy: -2032.023589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.023589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.192286 (E_RNA) where: Base-Base interactions energy: -1366.142 where: short stacking energy: -555.039 Base-Backbone interact. energy: 1.353 local terms energy: -669.402490 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -149.353 flat angles C4'-P-C4' energy: -147.161 flat angles P-C4'-P energy: -84.863 tors. eta vs tors. theta energy: -160.099 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1819.665448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.665448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.687174 (E_RNA) where: Base-Base interactions energy: -1155.336 where: short stacking energy: -515.490 Base-Backbone interact. energy: -1.996 local terms energy: -663.355541 where: bonds (distance) C4'-P energy: -139.854 bonds (distance) P-C4' energy: -134.657 flat angles C4'-P-C4' energy: -145.377 flat angles P-C4'-P energy: -95.479 tors. eta vs tors. theta energy: -147.988 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1675.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.606073 (E_RNA) where: Base-Base interactions energy: -1074.849 where: short stacking energy: -460.201 Base-Backbone interact. energy: 1.784 local terms energy: -616.541867 where: bonds (distance) C4'-P energy: -115.874 bonds (distance) P-C4' energy: -140.416 flat angles C4'-P-C4' energy: -137.659 flat angles P-C4'-P energy: -93.781 tors. eta vs tors. theta energy: -128.812 Dist. restrs. and SS energy: 14.090 (S_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: 130 Temperature: 1.200000 Total energy: -1689.511095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.267617 (E_RNA) where: Base-Base interactions energy: -1136.546 where: short stacking energy: -445.365 Base-Backbone interact. energy: -0.561 local terms energy: -564.161116 where: bonds (distance) C4'-P energy: -116.807 bonds (distance) P-C4' energy: -127.438 flat angles C4'-P-C4' energy: -119.413 flat angles P-C4'-P energy: -84.080 tors. eta vs tors. theta energy: -116.424 Dist. restrs. and SS energy: 11.757 (S_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: 130 Temperature: 1.250000 Total energy: -1490.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.893881 (E_RNA) where: Base-Base interactions energy: -951.910 where: short stacking energy: -440.301 Base-Backbone interact. energy: -2.395 local terms energy: -545.588439 where: bonds (distance) C4'-P energy: -126.265 bonds (distance) P-C4' energy: -129.713 flat angles C4'-P-C4' energy: -94.227 flat angles P-C4'-P energy: -84.171 tors. eta vs tors. theta energy: -111.212 Dist. restrs. and SS energy: 8.976 (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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1284.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.010870 (E_RNA) where: Base-Base interactions energy: -840.548 where: short stacking energy: -356.717 Base-Backbone interact. energy: -3.181 local terms energy: -452.281763 where: bonds (distance) C4'-P energy: -79.409 bonds (distance) P-C4' energy: -118.008 flat angles C4'-P-C4' energy: -118.498 flat angles P-C4'-P energy: -59.282 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: 11.869 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1273.395773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.395773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.471387 (E_RNA) where: Base-Base interactions energy: -846.035 where: short stacking energy: -363.699 Base-Backbone interact. energy: 7.810 local terms energy: -444.246361 where: bonds (distance) C4'-P energy: -113.939 bonds (distance) P-C4' energy: -105.417 flat angles C4'-P-C4' energy: -94.289 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: 9.076 (S_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: -2384.869489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.869489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.881135 (E_RNA) where: Base-Base interactions energy: -1611.167 where: short stacking energy: -707.059 Base-Backbone interact. energy: -5.406 local terms energy: -772.308886 where: bonds (distance) C4'-P energy: -138.859 bonds (distance) P-C4' energy: -150.918 flat angles C4'-P-C4' energy: -151.414 flat angles P-C4'-P energy: -104.133 tors. eta vs tors. theta energy: -226.985 Dist. restrs. and SS energy: 4.012 (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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2295.876646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.876646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.424679 (E_RNA) where: Base-Base interactions energy: -1561.185 where: short stacking energy: -656.253 Base-Backbone interact. energy: -6.927 local terms energy: -737.312352 where: bonds (distance) C4'-P energy: -125.977 bonds (distance) P-C4' energy: -140.770 flat angles C4'-P-C4' energy: -155.957 flat angles P-C4'-P energy: -106.958 tors. eta vs tors. theta energy: -207.650 Dist. restrs. and SS energy: 9.548 (S_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: 131 Temperature: 1.000000 Total energy: -2101.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.695018 (E_RNA) where: Base-Base interactions energy: -1412.002 where: short stacking energy: -613.526 Base-Backbone interact. energy: -2.671 local terms energy: -689.021508 where: bonds (distance) C4'-P energy: -130.113 bonds (distance) P-C4' energy: -135.283 flat angles C4'-P-C4' energy: -153.776 flat angles P-C4'-P energy: -84.440 tors. eta vs tors. theta energy: -185.409 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2012.885454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.885454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.719516 (E_RNA) where: Base-Base interactions energy: -1353.717 where: short stacking energy: -560.842 Base-Backbone interact. energy: -3.932 local terms energy: -658.070945 where: bonds (distance) C4'-P energy: -119.711 bonds (distance) P-C4' energy: -132.017 flat angles C4'-P-C4' energy: -146.762 flat angles P-C4'-P energy: -86.527 tors. eta vs tors. theta energy: -173.054 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1813.366308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.366308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.236229 (E_RNA) where: Base-Base interactions energy: -1204.825 where: short stacking energy: -509.777 Base-Backbone interact. energy: -0.856 local terms energy: -609.555551 where: bonds (distance) C4'-P energy: -114.702 bonds (distance) P-C4' energy: -121.536 flat angles C4'-P-C4' energy: -134.799 flat angles P-C4'-P energy: -95.182 tors. eta vs tors. theta energy: -143.336 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1735.260846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.260846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.490770 (E_RNA) where: Base-Base interactions energy: -1164.858 where: short stacking energy: -474.871 Base-Backbone interact. energy: 2.993 local terms energy: -580.625509 where: bonds (distance) C4'-P energy: -128.491 bonds (distance) P-C4' energy: -108.588 flat angles C4'-P-C4' energy: -138.626 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -116.939 Dist. restrs. and SS energy: 7.230 (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: 131 Temperature: 1.200000 Total energy: -1606.771202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.771202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.400023 (E_RNA) where: Base-Base interactions energy: -1054.144 where: short stacking energy: -472.974 Base-Backbone interact. energy: -0.686 local terms energy: -564.570135 where: bonds (distance) C4'-P energy: -127.068 bonds (distance) P-C4' energy: -129.994 flat angles C4'-P-C4' energy: -125.335 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -127.220 Dist. restrs. and SS energy: 12.629 (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: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1492.404488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.404488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.403519 (E_RNA) where: Base-Base interactions energy: -958.278 where: short stacking energy: -424.474 Base-Backbone interact. energy: -4.359 local terms energy: -538.766972 where: bonds (distance) C4'-P energy: -115.871 bonds (distance) P-C4' energy: -118.798 flat angles C4'-P-C4' energy: -122.067 flat angles P-C4'-P energy: -80.658 tors. eta vs tors. theta energy: -101.373 Dist. restrs. and SS energy: 8.999 (S_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: 131 Temperature: 1.300000 Total energy: -1305.680881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.680881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.126907 (E_RNA) where: Base-Base interactions energy: -849.262 where: short stacking energy: -366.932 Base-Backbone interact. energy: 0.508 local terms energy: -464.372619 where: bonds (distance) C4'-P energy: -93.407 bonds (distance) P-C4' energy: -118.151 flat angles C4'-P-C4' energy: -107.766 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -84.824 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1250.856641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.856641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.052836 (E_RNA) where: Base-Base interactions energy: -794.008 where: short stacking energy: -330.730 Base-Backbone interact. energy: 5.394 local terms energy: -478.438528 where: bonds (distance) C4'-P energy: -111.414 bonds (distance) P-C4' energy: -101.286 flat angles C4'-P-C4' energy: -109.927 flat angles P-C4'-P energy: -75.082 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 16.196 (S_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: -2378.091042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.091042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.143661 (E_RNA) where: Base-Base interactions energy: -1600.665 where: short stacking energy: -702.852 Base-Backbone interact. energy: -1.902 local terms energy: -779.576420 where: bonds (distance) C4'-P energy: -140.266 bonds (distance) P-C4' energy: -135.295 flat angles C4'-P-C4' energy: -160.109 flat angles P-C4'-P energy: -119.994 tors. eta vs tors. theta energy: -223.913 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2263.468355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.493186 (E_RNA) where: Base-Base interactions energy: -1553.187 where: short stacking energy: -654.726 Base-Backbone interact. energy: -3.502 local terms energy: -715.804023 where: bonds (distance) C4'-P energy: -109.497 bonds (distance) P-C4' energy: -146.736 flat angles C4'-P-C4' energy: -158.444 flat angles P-C4'-P energy: -100.762 tors. eta vs tors. theta energy: -200.365 Dist. restrs. and SS energy: 9.025 (S_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: 132 Temperature: 1.000000 Total energy: -2141.414173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.414173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.687541 (E_RNA) where: Base-Base interactions energy: -1428.167 where: short stacking energy: -606.538 Base-Backbone interact. energy: -4.868 local terms energy: -713.652793 where: bonds (distance) C4'-P energy: -127.084 bonds (distance) P-C4' energy: -147.418 flat angles C4'-P-C4' energy: -145.834 flat angles P-C4'-P energy: -100.320 tors. eta vs tors. theta energy: -192.996 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1996.171879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.171879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.054301 (E_RNA) where: Base-Base interactions energy: -1338.914 where: short stacking energy: -586.880 Base-Backbone interact. energy: 0.121 local terms energy: -659.260687 where: bonds (distance) C4'-P energy: -123.748 bonds (distance) P-C4' energy: -130.650 flat angles C4'-P-C4' energy: -149.350 flat angles P-C4'-P energy: -85.561 tors. eta vs tors. theta energy: -169.952 Dist. restrs. and SS energy: 1.882 (S_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: 132 Temperature: 1.100000 Total energy: -1823.284526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.284526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.655134 (E_RNA) where: Base-Base interactions energy: -1223.876 where: short stacking energy: -537.811 Base-Backbone interact. energy: -4.421 local terms energy: -596.357503 where: bonds (distance) C4'-P energy: -116.682 bonds (distance) P-C4' energy: -107.143 flat angles C4'-P-C4' energy: -132.381 flat angles P-C4'-P energy: -92.379 tors. eta vs tors. theta energy: -147.772 Dist. restrs. and SS energy: 1.371 (S_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: 132 Temperature: 1.150000 Total energy: -1768.574863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.574863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.665718 (E_RNA) where: Base-Base interactions energy: -1192.375 where: short stacking energy: -485.178 Base-Backbone interact. energy: -4.566 local terms energy: -582.724365 where: bonds (distance) C4'-P energy: -112.911 bonds (distance) P-C4' energy: -131.832 flat angles C4'-P-C4' energy: -131.061 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -121.269 Dist. restrs. and SS energy: 11.091 (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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1655.774502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.774502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.113984 (E_RNA) where: Base-Base interactions energy: -1072.066 where: short stacking energy: -475.964 Base-Backbone interact. energy: 5.380 local terms energy: -593.427848 where: bonds (distance) C4'-P energy: -114.569 bonds (distance) P-C4' energy: -136.607 flat angles C4'-P-C4' energy: -120.711 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -128.833 Dist. restrs. and SS energy: 4.339 (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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1492.604158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.604158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.782465 (E_RNA) where: Base-Base interactions energy: -956.972 where: short stacking energy: -413.059 Base-Backbone interact. energy: 4.342 local terms energy: -545.152877 where: bonds (distance) C4'-P energy: -111.557 bonds (distance) P-C4' energy: -132.214 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -77.973 tors. eta vs tors. theta energy: -98.659 Dist. restrs. and SS energy: 5.178 (S_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: 132 Temperature: 1.300000 Total energy: -1306.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.671350 (E_RNA) where: Base-Base interactions energy: -808.755 where: short stacking energy: -365.851 Base-Backbone interact. energy: 0.774 local terms energy: -515.690476 where: bonds (distance) C4'-P energy: -117.260 bonds (distance) P-C4' energy: -116.703 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -67.855 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: 16.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1233.781951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.781951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.007083 (E_RNA) where: Base-Base interactions energy: -789.726 where: short stacking energy: -340.229 Base-Backbone interact. energy: -4.027 local terms energy: -463.253986 where: bonds (distance) C4'-P energy: -118.318 bonds (distance) P-C4' energy: -126.095 flat angles C4'-P-C4' energy: -115.225 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 23.225 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2388.827230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.827230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.784341 (E_RNA) where: Base-Base interactions energy: -1624.066 where: short stacking energy: -714.865 Base-Backbone interact. energy: -6.386 local terms energy: -763.332348 where: bonds (distance) C4'-P energy: -132.730 bonds (distance) P-C4' energy: -138.386 flat angles C4'-P-C4' energy: -163.863 flat angles P-C4'-P energy: -102.016 tors. eta vs tors. theta energy: -226.336 Dist. restrs. and SS energy: 4.957 (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: 133 Temperature: 0.950000 Total energy: -2272.559872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.559872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.247712 (E_RNA) where: Base-Base interactions energy: -1544.104 where: short stacking energy: -636.518 Base-Backbone interact. energy: -4.230 local terms energy: -731.913259 where: bonds (distance) C4'-P energy: -137.059 bonds (distance) P-C4' energy: -136.548 flat angles C4'-P-C4' energy: -160.395 flat angles P-C4'-P energy: -105.622 tors. eta vs tors. theta energy: -192.289 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2101.995835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.995835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.762441 (E_RNA) where: Base-Base interactions energy: -1413.909 where: short stacking energy: -611.303 Base-Backbone interact. energy: 2.380 local terms energy: -692.233066 where: bonds (distance) C4'-P energy: -141.326 bonds (distance) P-C4' energy: -119.693 flat angles C4'-P-C4' energy: -141.085 flat angles P-C4'-P energy: -106.354 tors. eta vs tors. theta energy: -183.776 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2030.787046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.787046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.794119 (E_RNA) where: Base-Base interactions energy: -1382.212 where: short stacking energy: -601.330 Base-Backbone interact. energy: -0.007 local terms energy: -649.574568 where: bonds (distance) C4'-P energy: -121.694 bonds (distance) P-C4' energy: -125.928 flat angles C4'-P-C4' energy: -143.451 flat angles P-C4'-P energy: -96.307 tors. eta vs tors. theta energy: -162.195 Dist. restrs. and SS energy: 1.007 (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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1817.048928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.048928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.990097 (E_RNA) where: Base-Base interactions energy: -1208.291 where: short stacking energy: -511.966 Base-Backbone interact. energy: 1.172 local terms energy: -611.871492 where: bonds (distance) C4'-P energy: -131.571 bonds (distance) P-C4' energy: -130.426 flat angles C4'-P-C4' energy: -127.493 flat angles P-C4'-P energy: -90.786 tors. eta vs tors. theta energy: -131.596 Dist. restrs. and SS energy: 1.941 (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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1762.757605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.757605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.539972 (E_RNA) where: Base-Base interactions energy: -1177.332 where: short stacking energy: -491.359 Base-Backbone interact. energy: -1.961 local terms energy: -590.246925 where: bonds (distance) C4'-P energy: -119.468 bonds (distance) P-C4' energy: -112.476 flat angles C4'-P-C4' energy: -139.868 flat angles P-C4'-P energy: -80.444 tors. eta vs tors. theta energy: -137.990 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1609.593749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.593749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.522468 (E_RNA) where: Base-Base interactions energy: -1023.230 where: short stacking energy: -453.651 Base-Backbone interact. energy: 1.526 local terms energy: -595.819433 where: bonds (distance) C4'-P energy: -126.499 bonds (distance) P-C4' energy: -122.253 flat angles C4'-P-C4' energy: -137.014 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -127.129 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: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1480.317363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.317363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.119415 (E_RNA) where: Base-Base interactions energy: -971.019 where: short stacking energy: -434.943 Base-Backbone interact. energy: 4.620 local terms energy: -518.720358 where: bonds (distance) C4'-P energy: -118.053 bonds (distance) P-C4' energy: -115.084 flat angles C4'-P-C4' energy: -114.944 flat angles P-C4'-P energy: -70.652 tors. eta vs tors. theta energy: -99.988 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1361.937640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.937640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.056067 (E_RNA) where: Base-Base interactions energy: -874.954 where: short stacking energy: -365.241 Base-Backbone interact. energy: 1.535 local terms energy: -495.636362 where: bonds (distance) C4'-P energy: -104.624 bonds (distance) P-C4' energy: -113.855 flat angles C4'-P-C4' energy: -127.191 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -93.412 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1245.708442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.708442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.812676 (E_RNA) where: Base-Base interactions energy: -791.174 where: short stacking energy: -356.198 Base-Backbone interact. energy: -2.599 local terms energy: -470.039134 where: bonds (distance) C4'-P energy: -105.240 bonds (distance) P-C4' energy: -106.254 flat angles C4'-P-C4' energy: -97.884 flat angles P-C4'-P energy: -87.992 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: 18.104 (S_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: 134 Temperature: 0.900000 Total energy: -2405.129525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.129525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.125176 (E_RNA) where: Base-Base interactions energy: -1619.834 where: short stacking energy: -711.502 Base-Backbone interact. energy: -2.815 local terms energy: -786.476232 where: bonds (distance) C4'-P energy: -153.898 bonds (distance) P-C4' energy: -131.087 flat angles C4'-P-C4' energy: -162.920 flat angles P-C4'-P energy: -118.450 tors. eta vs tors. theta energy: -220.121 Dist. restrs. and SS energy: 3.996 (S_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: 134 Temperature: 0.950000 Total energy: -2285.815587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.815587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.614200 (E_RNA) where: Base-Base interactions energy: -1559.733 where: short stacking energy: -641.657 Base-Backbone interact. energy: 0.493 local terms energy: -735.374182 where: bonds (distance) C4'-P energy: -132.181 bonds (distance) P-C4' energy: -136.434 flat angles C4'-P-C4' energy: -160.221 flat angles P-C4'-P energy: -110.289 tors. eta vs tors. theta energy: -196.250 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2075.138949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.138949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.803055 (E_RNA) where: Base-Base interactions energy: -1393.910 where: short stacking energy: -578.593 Base-Backbone interact. energy: -0.946 local terms energy: -689.947864 where: bonds (distance) C4'-P energy: -136.783 bonds (distance) P-C4' energy: -149.008 flat angles C4'-P-C4' energy: -148.365 flat angles P-C4'-P energy: -98.603 tors. eta vs tors. theta energy: -157.189 Dist. restrs. and SS energy: 9.664 (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: 134 Temperature: 1.050000 Total energy: -2019.590769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.590769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.667077 (E_RNA) where: Base-Base interactions energy: -1366.544 where: short stacking energy: -565.569 Base-Backbone interact. energy: -2.957 local terms energy: -652.165896 where: bonds (distance) C4'-P energy: -123.437 bonds (distance) P-C4' energy: -129.632 flat angles C4'-P-C4' energy: -147.444 flat angles P-C4'-P energy: -92.345 tors. eta vs tors. theta energy: -159.308 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1859.265112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.035356 (E_RNA) where: Base-Base interactions energy: -1231.500 where: short stacking energy: -544.764 Base-Backbone interact. energy: 0.769 local terms energy: -630.304159 where: bonds (distance) C4'-P energy: -115.680 bonds (distance) P-C4' energy: -125.973 flat angles C4'-P-C4' energy: -127.849 flat angles P-C4'-P energy: -100.715 tors. eta vs tors. theta energy: -160.087 Dist. restrs. and SS energy: 1.770 (S_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: 134 Temperature: 1.150000 Total energy: -1763.700738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.700738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.156906 (E_RNA) where: Base-Base interactions energy: -1153.407 where: short stacking energy: -495.998 Base-Backbone interact. energy: 0.067 local terms energy: -616.816773 where: bonds (distance) C4'-P energy: -127.835 bonds (distance) P-C4' energy: -102.306 flat angles C4'-P-C4' energy: -137.704 flat angles P-C4'-P energy: -103.767 tors. eta vs tors. theta energy: -145.205 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1609.059355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.059355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.861596 (E_RNA) where: Base-Base interactions energy: -1035.544 where: short stacking energy: -428.237 Base-Backbone interact. energy: -0.684 local terms energy: -578.633131 where: bonds (distance) C4'-P energy: -125.473 bonds (distance) P-C4' energy: -123.881 flat angles C4'-P-C4' energy: -121.105 flat angles P-C4'-P energy: -88.877 tors. eta vs tors. theta energy: -119.297 Dist. restrs. and SS energy: 5.802 (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: 134 Temperature: 1.250000 Total energy: -1503.932699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.932699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.797864 (E_RNA) where: Base-Base interactions energy: -990.093 where: short stacking energy: -409.908 Base-Backbone interact. energy: -0.259 local terms energy: -520.445848 where: bonds (distance) C4'-P energy: -97.905 bonds (distance) P-C4' energy: -116.716 flat angles C4'-P-C4' energy: -129.772 flat angles P-C4'-P energy: -76.298 tors. eta vs tors. theta energy: -99.754 Dist. restrs. and SS energy: 6.865 (S_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: 134 Temperature: 1.300000 Total energy: -1328.253966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.253966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.737226 (E_RNA) where: Base-Base interactions energy: -849.982 where: short stacking energy: -362.074 Base-Backbone interact. energy: 0.389 local terms energy: -498.144984 where: bonds (distance) C4'-P energy: -118.509 bonds (distance) P-C4' energy: -121.485 flat angles C4'-P-C4' energy: -115.691 flat angles P-C4'-P energy: -63.178 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 19.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1230.596729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.596729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.079090 (E_RNA) where: Base-Base interactions energy: -793.161 where: short stacking energy: -319.983 Base-Backbone interact. energy: 3.539 local terms energy: -453.456254 where: bonds (distance) C4'-P energy: -112.297 bonds (distance) P-C4' energy: -114.024 flat angles C4'-P-C4' energy: -108.894 flat angles P-C4'-P energy: -66.910 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 12.482 (S_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: 135 Temperature: 0.900000 Total energy: -2393.555455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.555455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.097789 (E_RNA) where: Base-Base interactions energy: -1635.161 where: short stacking energy: -702.313 Base-Backbone interact. energy: -3.258 local terms energy: -759.677972 where: bonds (distance) C4'-P energy: -138.737 bonds (distance) P-C4' energy: -127.139 flat angles C4'-P-C4' energy: -160.563 flat angles P-C4'-P energy: -112.614 tors. eta vs tors. theta energy: -220.626 Dist. restrs. and SS energy: 4.542 (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: 135 Temperature: 0.950000 Total energy: -2276.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.888195 (E_RNA) where: Base-Base interactions energy: -1548.566 where: short stacking energy: -664.861 Base-Backbone interact. energy: -2.325 local terms energy: -734.997702 where: bonds (distance) C4'-P energy: -134.524 bonds (distance) P-C4' energy: -147.106 flat angles C4'-P-C4' energy: -145.093 flat angles P-C4'-P energy: -101.372 tors. eta vs tors. theta energy: -206.903 Dist. restrs. and SS energy: 8.963 (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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2105.112430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.112430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.279922 (E_RNA) where: Base-Base interactions energy: -1431.066 where: short stacking energy: -596.200 Base-Backbone interact. energy: -6.256 local terms energy: -675.958304 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -126.416 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -103.590 tors. eta vs tors. theta energy: -183.981 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2006.529921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.529921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.705092 (E_RNA) where: Base-Base interactions energy: -1344.304 where: short stacking energy: -546.950 Base-Backbone interact. energy: -5.574 local terms energy: -657.827767 where: bonds (distance) C4'-P energy: -126.755 bonds (distance) P-C4' energy: -133.696 flat angles C4'-P-C4' energy: -154.748 flat angles P-C4'-P energy: -89.293 tors. eta vs tors. theta energy: -153.335 Dist. restrs. and SS energy: 1.175 (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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1924.400767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.400767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.013596 (E_RNA) where: Base-Base interactions energy: -1335.597 where: short stacking energy: -547.945 Base-Backbone interact. energy: -2.200 local terms energy: -588.216035 where: bonds (distance) C4'-P energy: -120.467 bonds (distance) P-C4' energy: -115.360 flat angles C4'-P-C4' energy: -123.440 flat angles P-C4'-P energy: -90.622 tors. eta vs tors. theta energy: -138.326 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1741.441521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.441521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.845853 (E_RNA) where: Base-Base interactions energy: -1170.601 where: short stacking energy: -468.684 Base-Backbone interact. energy: -0.980 local terms energy: -578.265267 where: bonds (distance) C4'-P energy: -116.999 bonds (distance) P-C4' energy: -126.308 flat angles C4'-P-C4' energy: -136.702 flat angles P-C4'-P energy: -81.759 tors. eta vs tors. theta energy: -116.497 Dist. restrs. and SS energy: 8.404 (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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1613.724247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.445497 (E_RNA) where: Base-Base interactions energy: -1058.314 where: short stacking energy: -457.077 Base-Backbone interact. energy: 0.906 local terms energy: -559.037212 where: bonds (distance) C4'-P energy: -117.640 bonds (distance) P-C4' energy: -108.353 flat angles C4'-P-C4' energy: -142.888 flat angles P-C4'-P energy: -81.010 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 2.721 (S_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: 135 Temperature: 1.250000 Total energy: -1512.161554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.161554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.812921 (E_RNA) where: Base-Base interactions energy: -994.858 where: short stacking energy: -412.454 Base-Backbone interact. energy: -0.765 local terms energy: -520.190379 where: bonds (distance) C4'-P energy: -117.429 bonds (distance) P-C4' energy: -119.918 flat angles C4'-P-C4' energy: -113.979 flat angles P-C4'-P energy: -66.460 tors. eta vs tors. theta energy: -102.405 Dist. restrs. and SS energy: 3.651 (S_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: 135 Temperature: 1.300000 Total energy: -1331.571290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.571290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.097211 (E_RNA) where: Base-Base interactions energy: -818.330 where: short stacking energy: -366.362 Base-Backbone interact. energy: -0.060 local terms energy: -522.707583 where: bonds (distance) C4'-P energy: -111.013 bonds (distance) P-C4' energy: -123.745 flat angles C4'-P-C4' energy: -128.839 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: 9.526 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1234.933468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.933468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.653750 (E_RNA) where: Base-Base interactions energy: -796.806 where: short stacking energy: -336.021 Base-Backbone interact. energy: -0.727 local terms energy: -447.120211 where: bonds (distance) C4'-P energy: -106.520 bonds (distance) P-C4' energy: -104.533 flat angles C4'-P-C4' energy: -114.387 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 9.720 (S_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: -2391.828549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.828549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.201799 (E_RNA) where: Base-Base interactions energy: -1624.890 where: short stacking energy: -705.658 Base-Backbone interact. energy: -5.013 local terms energy: -767.298271 where: bonds (distance) C4'-P energy: -144.712 bonds (distance) P-C4' energy: -144.990 flat angles C4'-P-C4' energy: -147.467 flat angles P-C4'-P energy: -114.845 tors. eta vs tors. theta energy: -215.285 Dist. restrs. and SS energy: 5.373 (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: 136 Temperature: 0.950000 Total energy: -2253.286368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.286368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.464627 (E_RNA) where: Base-Base interactions energy: -1553.789 where: short stacking energy: -646.807 Base-Backbone interact. energy: -7.225 local terms energy: -702.450223 where: bonds (distance) C4'-P energy: -123.788 bonds (distance) P-C4' energy: -138.088 flat angles C4'-P-C4' energy: -148.227 flat angles P-C4'-P energy: -97.818 tors. eta vs tors. theta energy: -194.529 Dist. restrs. and SS energy: 10.178 (S_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: 136 Temperature: 1.000000 Total energy: -2122.375416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.375416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.269034 (E_RNA) where: Base-Base interactions energy: -1431.616 where: short stacking energy: -621.389 Base-Backbone interact. energy: -2.654 local terms energy: -696.998915 where: bonds (distance) C4'-P energy: -127.886 bonds (distance) P-C4' energy: -139.116 flat angles C4'-P-C4' energy: -159.661 flat angles P-C4'-P energy: -93.514 tors. eta vs tors. theta energy: -176.822 Dist. restrs. and SS energy: 8.894 (S_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: 136 Temperature: 1.050000 Total energy: -2072.173476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.173476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.278614 (E_RNA) where: Base-Base interactions energy: -1412.971 where: short stacking energy: -585.869 Base-Backbone interact. energy: -6.768 local terms energy: -660.539658 where: bonds (distance) C4'-P energy: -132.932 bonds (distance) P-C4' energy: -116.981 flat angles C4'-P-C4' energy: -142.779 flat angles P-C4'-P energy: -84.868 tors. eta vs tors. theta energy: -182.979 Dist. restrs. and SS energy: 8.105 (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: 136 Temperature: 1.100000 Total energy: -1900.688046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.688046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.690744 (E_RNA) where: Base-Base interactions energy: -1255.293 where: short stacking energy: -558.694 Base-Backbone interact. energy: 2.052 local terms energy: -649.449523 where: bonds (distance) C4'-P energy: -136.541 bonds (distance) P-C4' energy: -120.974 flat angles C4'-P-C4' energy: -142.246 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -154.782 Dist. restrs. and SS energy: 2.003 (S_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: -1749.943191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.943191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.926998 (E_RNA) where: Base-Base interactions energy: -1137.192 where: short stacking energy: -483.860 Base-Backbone interact. energy: -0.472 local terms energy: -618.263054 where: bonds (distance) C4'-P energy: -132.020 bonds (distance) P-C4' energy: -133.350 flat angles C4'-P-C4' energy: -131.162 flat angles P-C4'-P energy: -80.844 tors. eta vs tors. theta energy: -140.886 Dist. restrs. and SS energy: 5.984 (S_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: 136 Temperature: 1.200000 Total energy: -1601.708486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.708486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.870889 (E_RNA) where: Base-Base interactions energy: -1041.923 where: short stacking energy: -441.403 Base-Backbone interact. energy: -0.012 local terms energy: -565.936338 where: bonds (distance) C4'-P energy: -119.342 bonds (distance) P-C4' energy: -114.764 flat angles C4'-P-C4' energy: -133.837 flat angles P-C4'-P energy: -82.891 tors. eta vs tors. theta energy: -115.102 Dist. restrs. and SS energy: 6.162 (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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1513.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.274247 (E_RNA) where: Base-Base interactions energy: -973.119 where: short stacking energy: -413.926 Base-Backbone interact. energy: 0.637 local terms energy: -545.792549 where: bonds (distance) C4'-P energy: -110.236 bonds (distance) P-C4' energy: -129.868 flat angles C4'-P-C4' energy: -124.932 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -102.132 Dist. restrs. and SS energy: 4.381 (S_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: 136 Temperature: 1.300000 Total energy: -1222.449059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.449059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.369758 (E_RNA) where: Base-Base interactions energy: -794.709 where: short stacking energy: -360.325 Base-Backbone interact. energy: -3.983 local terms energy: -437.677729 where: bonds (distance) C4'-P energy: -92.426 bonds (distance) P-C4' energy: -103.931 flat angles C4'-P-C4' energy: -100.586 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1272.951875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.951875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.720157 (E_RNA) where: Base-Base interactions energy: -814.395 where: short stacking energy: -373.441 Base-Backbone interact. energy: -0.989 local terms energy: -473.336119 where: bonds (distance) C4'-P energy: -97.041 bonds (distance) P-C4' energy: -97.361 flat angles C4'-P-C4' energy: -120.907 flat angles P-C4'-P energy: -78.443 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 15.768 (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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2398.660189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.660189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.602872 (E_RNA) where: Base-Base interactions energy: -1610.304 where: short stacking energy: -716.262 Base-Backbone interact. energy: -2.234 local terms energy: -790.064566 where: bonds (distance) C4'-P energy: -141.797 bonds (distance) P-C4' energy: -140.283 flat angles C4'-P-C4' energy: -162.082 flat angles P-C4'-P energy: -112.799 tors. eta vs tors. theta energy: -233.104 Dist. restrs. and SS energy: 3.943 (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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2273.617389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.617389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.921116 (E_RNA) where: Base-Base interactions energy: -1557.131 where: short stacking energy: -667.956 Base-Backbone interact. energy: -4.142 local terms energy: -722.648303 where: bonds (distance) C4'-P energy: -144.629 bonds (distance) P-C4' energy: -129.990 flat angles C4'-P-C4' energy: -153.214 flat angles P-C4'-P energy: -95.014 tors. eta vs tors. theta energy: -199.802 Dist. restrs. and SS energy: 10.304 (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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2125.443848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.443848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.253272 (E_RNA) where: Base-Base interactions energy: -1433.488 where: short stacking energy: -620.669 Base-Backbone interact. energy: 0.308 local terms energy: -699.073051 where: bonds (distance) C4'-P energy: -137.338 bonds (distance) P-C4' energy: -134.246 flat angles C4'-P-C4' energy: -155.907 flat angles P-C4'-P energy: -84.164 tors. eta vs tors. theta energy: -187.418 Dist. restrs. and SS energy: 6.809 (S_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: 137 Temperature: 1.050000 Total energy: -2021.437563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.437563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.922602 (E_RNA) where: Base-Base interactions energy: -1364.294 where: short stacking energy: -582.711 Base-Backbone interact. energy: -3.408 local terms energy: -661.220958 where: bonds (distance) C4'-P energy: -132.204 bonds (distance) P-C4' energy: -119.918 flat angles C4'-P-C4' energy: -150.073 flat angles P-C4'-P energy: -88.759 tors. eta vs tors. theta energy: -170.268 Dist. restrs. and SS energy: 7.485 (S_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: -1910.430678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.430678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.680395 (E_RNA) where: Base-Base interactions energy: -1263.215 where: short stacking energy: -539.374 Base-Backbone interact. energy: -6.919 local terms energy: -641.546980 where: bonds (distance) C4'-P energy: -120.301 bonds (distance) P-C4' energy: -122.815 flat angles C4'-P-C4' energy: -151.552 flat angles P-C4'-P energy: -90.190 tors. eta vs tors. theta energy: -156.689 Dist. restrs. and SS energy: 1.250 (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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1725.479459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.479459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.915267 (E_RNA) where: Base-Base interactions energy: -1155.129 where: short stacking energy: -487.805 Base-Backbone interact. energy: -3.145 local terms energy: -571.640319 where: bonds (distance) C4'-P energy: -115.377 bonds (distance) P-C4' energy: -115.605 flat angles C4'-P-C4' energy: -121.997 flat angles P-C4'-P energy: -83.433 tors. eta vs tors. theta energy: -135.228 Dist. restrs. and SS energy: 4.436 (S_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: 137 Temperature: 1.200000 Total energy: -1698.503061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.503061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.633733 (E_RNA) where: Base-Base interactions energy: -1081.786 where: short stacking energy: -513.257 Base-Backbone interact. energy: -1.278 local terms energy: -623.569122 where: bonds (distance) C4'-P energy: -107.453 bonds (distance) P-C4' energy: -146.516 flat angles C4'-P-C4' energy: -132.362 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -150.234 Dist. restrs. and SS energy: 8.131 (S_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: 137 Temperature: 1.250000 Total energy: -1456.873232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.873232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.539477 (E_RNA) where: Base-Base interactions energy: -944.991 where: short stacking energy: -393.802 Base-Backbone interact. energy: -7.240 local terms energy: -508.308795 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -108.045 flat angles C4'-P-C4' energy: -130.870 flat angles P-C4'-P energy: -83.033 tors. eta vs tors. theta energy: -89.763 Dist. restrs. and SS energy: 3.666 (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: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1231.588954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.588954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.599413 (E_RNA) where: Base-Base interactions energy: -776.504 where: short stacking energy: -343.776 Base-Backbone interact. energy: 0.802 local terms energy: -480.897416 where: bonds (distance) C4'-P energy: -117.821 bonds (distance) P-C4' energy: -105.684 flat angles C4'-P-C4' energy: -114.289 flat angles P-C4'-P energy: -74.675 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 25.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1250.654563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.654563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.034047 (E_RNA) where: Base-Base interactions energy: -814.337 where: short stacking energy: -328.701 Base-Backbone interact. energy: -1.846 local terms energy: -442.851308 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -110.007 flat angles C4'-P-C4' energy: -111.143 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 8.379 (S_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: 138 Temperature: 0.900000 Total energy: -2373.135909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.135909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.019635 (E_RNA) where: Base-Base interactions energy: -1603.423 where: short stacking energy: -677.136 Base-Backbone interact. energy: -3.447 local terms energy: -776.149124 where: bonds (distance) C4'-P energy: -146.966 bonds (distance) P-C4' energy: -144.699 flat angles C4'-P-C4' energy: -157.563 flat angles P-C4'-P energy: -107.690 tors. eta vs tors. theta energy: -219.231 Dist. restrs. and SS energy: 9.884 (S_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: 138 Temperature: 0.950000 Total energy: -2337.933805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.933805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.182333 (E_RNA) where: Base-Base interactions energy: -1561.925 where: short stacking energy: -681.138 Base-Backbone interact. energy: -2.675 local terms energy: -777.582655 where: bonds (distance) C4'-P energy: -136.286 bonds (distance) P-C4' energy: -146.520 flat angles C4'-P-C4' energy: -162.218 flat angles P-C4'-P energy: -118.169 tors. eta vs tors. theta energy: -214.390 Dist. restrs. and SS energy: 4.249 (S_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: 138 Temperature: 1.000000 Total energy: -2163.266966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.266966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.786387 (E_RNA) where: Base-Base interactions energy: -1461.149 where: short stacking energy: -640.349 Base-Backbone interact. energy: -3.610 local terms energy: -707.027496 where: bonds (distance) C4'-P energy: -128.719 bonds (distance) P-C4' energy: -132.372 flat angles C4'-P-C4' energy: -159.740 flat angles P-C4'-P energy: -95.514 tors. eta vs tors. theta energy: -190.682 Dist. restrs. and SS energy: 8.519 (S_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: 138 Temperature: 1.050000 Total energy: -2066.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.172581 (E_RNA) where: Base-Base interactions energy: -1370.726 where: short stacking energy: -576.567 Base-Backbone interact. energy: -2.605 local terms energy: -695.841584 where: bonds (distance) C4'-P energy: -125.900 bonds (distance) P-C4' energy: -136.108 flat angles C4'-P-C4' energy: -148.826 flat angles P-C4'-P energy: -115.713 tors. eta vs tors. theta energy: -169.294 Dist. restrs. and SS energy: 2.856 (S_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: -1890.011036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.011036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.438701 (E_RNA) where: Base-Base interactions energy: -1271.306 where: short stacking energy: -528.424 Base-Backbone interact. energy: -5.940 local terms energy: -614.192463 where: bonds (distance) C4'-P energy: -117.393 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -134.575 flat angles P-C4'-P energy: -80.039 tors. eta vs tors. theta energy: -159.060 Dist. restrs. and SS energy: 1.428 (S_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: -1694.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.641057 (E_RNA) where: Base-Base interactions energy: -1143.114 where: short stacking energy: -459.446 Base-Backbone interact. energy: -1.525 local terms energy: -554.002607 where: bonds (distance) C4'-P energy: -106.197 bonds (distance) P-C4' energy: -121.852 flat angles C4'-P-C4' energy: -133.430 flat angles P-C4'-P energy: -85.313 tors. eta vs tors. theta energy: -107.210 Dist. restrs. and SS energy: 4.410 (S_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: 138 Temperature: 1.200000 Total energy: -1626.147575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.147575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.052450 (E_RNA) where: Base-Base interactions energy: -1071.487 where: short stacking energy: -456.636 Base-Backbone interact. energy: -0.595 local terms energy: -555.971234 where: bonds (distance) C4'-P energy: -117.934 bonds (distance) P-C4' energy: -104.658 flat angles C4'-P-C4' energy: -116.176 flat angles P-C4'-P energy: -79.162 tors. eta vs tors. theta energy: -138.041 Dist. restrs. and SS energy: 1.905 (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: 138 Temperature: 1.250000 Total energy: -1502.326107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.326107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.664388 (E_RNA) where: Base-Base interactions energy: -993.038 where: short stacking energy: -412.941 Base-Backbone interact. energy: 0.689 local terms energy: -512.316254 where: bonds (distance) C4'-P energy: -118.664 bonds (distance) P-C4' energy: -101.339 flat angles C4'-P-C4' energy: -128.491 flat angles P-C4'-P energy: -67.137 tors. eta vs tors. theta energy: -96.686 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1278.996032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.996032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.736689 (E_RNA) where: Base-Base interactions energy: -847.432 where: short stacking energy: -378.703 Base-Backbone interact. energy: 0.361 local terms energy: -448.665150 where: bonds (distance) C4'-P energy: -72.419 bonds (distance) P-C4' energy: -116.664 flat angles C4'-P-C4' energy: -107.260 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -86.924 Dist. restrs. and SS energy: 16.741 (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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1171.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.124121 (E_RNA) where: Base-Base interactions energy: -729.438 where: short stacking energy: -326.699 Base-Backbone interact. energy: 5.362 local terms energy: -469.047435 where: bonds (distance) C4'-P energy: -99.874 bonds (distance) P-C4' energy: -111.387 flat angles C4'-P-C4' energy: -121.090 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 22.085 (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: 139 Temperature: 0.900000 Total energy: -2355.193787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.193787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.141660 (E_RNA) where: Base-Base interactions energy: -1631.215 where: short stacking energy: -699.913 Base-Backbone interact. energy: -7.357 local terms energy: -725.569938 where: bonds (distance) C4'-P energy: -133.314 bonds (distance) P-C4' energy: -127.518 flat angles C4'-P-C4' energy: -150.251 flat angles P-C4'-P energy: -101.358 tors. eta vs tors. theta energy: -213.128 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2320.382947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.382947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.819515 (E_RNA) where: Base-Base interactions energy: -1588.777 where: short stacking energy: -716.132 Base-Backbone interact. energy: -6.738 local terms energy: -728.305202 where: bonds (distance) C4'-P energy: -125.752 bonds (distance) P-C4' energy: -138.964 flat angles C4'-P-C4' energy: -150.419 flat angles P-C4'-P energy: -92.020 tors. eta vs tors. theta energy: -221.150 Dist. restrs. and SS energy: 3.437 (S_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: 139 Temperature: 1.000000 Total energy: -2158.898917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.898917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.220602 (E_RNA) where: Base-Base interactions energy: -1438.597 where: short stacking energy: -620.533 Base-Backbone interact. energy: -3.239 local terms energy: -725.384106 where: bonds (distance) C4'-P energy: -135.352 bonds (distance) P-C4' energy: -137.665 flat angles C4'-P-C4' energy: -159.979 flat angles P-C4'-P energy: -105.198 tors. eta vs tors. theta energy: -187.190 Dist. restrs. and SS energy: 8.322 (S_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: 139 Temperature: 1.050000 Total energy: -2037.948833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.948833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.751974 (E_RNA) where: Base-Base interactions energy: -1392.345 where: short stacking energy: -567.927 Base-Backbone interact. energy: -5.315 local terms energy: -644.091424 where: bonds (distance) C4'-P energy: -130.127 bonds (distance) P-C4' energy: -143.696 flat angles C4'-P-C4' energy: -115.647 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -168.671 Dist. restrs. and SS energy: 3.803 (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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1899.561070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.561070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.130767 (E_RNA) where: Base-Base interactions energy: -1278.434 where: short stacking energy: -551.773 Base-Backbone interact. energy: -1.052 local terms energy: -621.644396 where: bonds (distance) C4'-P energy: -132.314 bonds (distance) P-C4' energy: -110.112 flat angles C4'-P-C4' energy: -148.460 flat angles P-C4'-P energy: -83.757 tors. eta vs tors. theta energy: -147.002 Dist. restrs. and SS energy: 1.570 (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: 139 Temperature: 1.150000 Total energy: -1723.933014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.933014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.072959 (E_RNA) where: Base-Base interactions energy: -1127.954 where: short stacking energy: -469.351 Base-Backbone interact. energy: -2.465 local terms energy: -598.653901 where: bonds (distance) C4'-P energy: -116.809 bonds (distance) P-C4' energy: -131.173 flat angles C4'-P-C4' energy: -135.790 flat angles P-C4'-P energy: -74.516 tors. eta vs tors. theta energy: -140.366 Dist. restrs. and SS energy: 5.140 (S_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: 139 Temperature: 1.200000 Total energy: -1656.710270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.710270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.789994 (E_RNA) where: Base-Base interactions energy: -1085.775 where: short stacking energy: -478.316 Base-Backbone interact. energy: 5.638 local terms energy: -580.653541 where: bonds (distance) C4'-P energy: -118.800 bonds (distance) P-C4' energy: -110.442 flat angles C4'-P-C4' energy: -127.728 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -131.151 Dist. restrs. and SS energy: 4.080 (S_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: 139 Temperature: 1.250000 Total energy: -1521.517038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.517038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.166249 (E_RNA) where: Base-Base interactions energy: -980.215 where: short stacking energy: -429.532 Base-Backbone interact. energy: 1.866 local terms energy: -547.817245 where: bonds (distance) C4'-P energy: -116.402 bonds (distance) P-C4' energy: -117.930 flat angles C4'-P-C4' energy: -137.771 flat angles P-C4'-P energy: -76.885 tors. eta vs tors. theta energy: -98.829 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1258.873927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.873927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.762710 (E_RNA) where: Base-Base interactions energy: -789.330 where: short stacking energy: -332.559 Base-Backbone interact. energy: 0.336 local terms energy: -486.768942 where: bonds (distance) C4'-P energy: -128.124 bonds (distance) P-C4' energy: -129.879 flat angles C4'-P-C4' energy: -110.393 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 16.889 (S_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: 139 Temperature: 1.350000 Total energy: -1194.074585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.074585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.832795 (E_RNA) where: Base-Base interactions energy: -759.013 where: short stacking energy: -326.888 Base-Backbone interact. energy: -0.510 local terms energy: -450.310013 where: bonds (distance) C4'-P energy: -109.013 bonds (distance) P-C4' energy: -94.890 flat angles C4'-P-C4' energy: -125.583 flat angles P-C4'-P energy: -74.265 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 15.758 (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: 140 Temperature: 0.900000 Total energy: -2405.424831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.424831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.432489 (E_RNA) where: Base-Base interactions energy: -1631.948 where: short stacking energy: -742.124 Base-Backbone interact. energy: -3.443 local terms energy: -775.041228 where: bonds (distance) C4'-P energy: -137.846 bonds (distance) P-C4' energy: -129.111 flat angles C4'-P-C4' energy: -168.656 flat angles P-C4'-P energy: -101.815 tors. eta vs tors. theta energy: -237.614 Dist. restrs. and SS energy: 5.008 (S_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: 140 Temperature: 0.950000 Total energy: -2314.625642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.625642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.838536 (E_RNA) where: Base-Base interactions energy: -1548.034 where: short stacking energy: -685.448 Base-Backbone interact. energy: -4.663 local terms energy: -768.142101 where: bonds (distance) C4'-P energy: -149.396 bonds (distance) P-C4' energy: -138.822 flat angles C4'-P-C4' energy: -161.678 flat angles P-C4'-P energy: -103.862 tors. eta vs tors. theta energy: -214.384 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2154.236740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.236740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.992960 (E_RNA) where: Base-Base interactions energy: -1452.131 where: short stacking energy: -621.198 Base-Backbone interact. energy: -3.728 local terms energy: -706.133779 where: bonds (distance) C4'-P energy: -133.683 bonds (distance) P-C4' energy: -132.367 flat angles C4'-P-C4' energy: -149.301 flat angles P-C4'-P energy: -99.367 tors. eta vs tors. theta energy: -191.415 Dist. restrs. and SS energy: 7.756 (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: 140 Temperature: 1.050000 Total energy: -2066.785692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.785692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.525862 (E_RNA) where: Base-Base interactions energy: -1413.157 where: short stacking energy: -586.109 Base-Backbone interact. energy: -6.202 local terms energy: -650.167110 where: bonds (distance) C4'-P energy: -112.105 bonds (distance) P-C4' energy: -134.144 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -95.621 tors. eta vs tors. theta energy: -166.708 Dist. restrs. and SS energy: 2.740 (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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1982.405598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.405598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.254145 (E_RNA) where: Base-Base interactions energy: -1348.711 where: short stacking energy: -575.570 Base-Backbone interact. energy: 9.450 local terms energy: -644.993484 where: bonds (distance) C4'-P energy: -112.060 bonds (distance) P-C4' energy: -131.997 flat angles C4'-P-C4' energy: -150.173 flat angles P-C4'-P energy: -99.459 tors. eta vs tors. theta energy: -151.305 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1739.783594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.783594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.443828 (E_RNA) where: Base-Base interactions energy: -1209.510 where: short stacking energy: -503.437 Base-Backbone interact. energy: -0.568 local terms energy: -534.365925 where: bonds (distance) C4'-P energy: -97.830 bonds (distance) P-C4' energy: -107.217 flat angles C4'-P-C4' energy: -139.741 flat angles P-C4'-P energy: -74.952 tors. eta vs tors. theta energy: -114.625 Dist. restrs. and SS energy: 4.660 (S_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: 140 Temperature: 1.200000 Total energy: -1651.694109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.694109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.286177 (E_RNA) where: Base-Base interactions energy: -1058.286 where: short stacking energy: -474.193 Base-Backbone interact. energy: 3.201 local terms energy: -602.201362 where: bonds (distance) C4'-P energy: -121.675 bonds (distance) P-C4' energy: -126.515 flat angles C4'-P-C4' energy: -143.780 flat angles P-C4'-P energy: -89.266 tors. eta vs tors. theta energy: -120.966 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1505.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.986006 (E_RNA) where: Base-Base interactions energy: -968.122 where: short stacking energy: -423.582 Base-Backbone interact. energy: 1.642 local terms energy: -543.506229 where: bonds (distance) C4'-P energy: -103.313 bonds (distance) P-C4' energy: -129.910 flat angles C4'-P-C4' energy: -127.417 flat angles P-C4'-P energy: -68.778 tors. eta vs tors. theta energy: -114.088 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: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1320.466293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.466293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.624338 (E_RNA) where: Base-Base interactions energy: -878.346 where: short stacking energy: -379.599 Base-Backbone interact. energy: 4.853 local terms energy: -459.130979 where: bonds (distance) C4'-P energy: -110.973 bonds (distance) P-C4' energy: -103.723 flat angles C4'-P-C4' energy: -120.194 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 12.158 (S_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: 140 Temperature: 1.350000 Total energy: -1182.495062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.495062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.069116 (E_RNA) where: Base-Base interactions energy: -757.743 where: short stacking energy: -345.340 Base-Backbone interact. energy: 2.748 local terms energy: -447.074097 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -119.486 flat angles C4'-P-C4' energy: -109.898 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 19.574 (S_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: -2395.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.498745 (E_RNA) where: Base-Base interactions energy: -1616.930 where: short stacking energy: -716.255 Base-Backbone interact. energy: -4.304 local terms energy: -779.265359 where: bonds (distance) C4'-P energy: -133.403 bonds (distance) P-C4' energy: -151.645 flat angles C4'-P-C4' energy: -161.882 flat angles P-C4'-P energy: -112.046 tors. eta vs tors. theta energy: -220.289 Dist. restrs. and SS energy: 5.254 (S_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: 141 Temperature: 0.950000 Total energy: -2293.413583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.413583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.137720 (E_RNA) where: Base-Base interactions energy: -1568.472 where: short stacking energy: -645.064 Base-Backbone interact. energy: -3.817 local terms energy: -727.848849 where: bonds (distance) C4'-P energy: -136.243 bonds (distance) P-C4' energy: -136.366 flat angles C4'-P-C4' energy: -146.772 flat angles P-C4'-P energy: -98.108 tors. eta vs tors. theta energy: -210.361 Dist. restrs. and SS energy: 6.724 (S_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: 141 Temperature: 1.000000 Total energy: -2151.397043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.397043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.831081 (E_RNA) where: Base-Base interactions energy: -1439.762 where: short stacking energy: -628.510 Base-Backbone interact. energy: -3.562 local terms energy: -715.507302 where: bonds (distance) C4'-P energy: -124.780 bonds (distance) P-C4' energy: -128.449 flat angles C4'-P-C4' energy: -162.013 flat angles P-C4'-P energy: -114.392 tors. eta vs tors. theta energy: -185.874 Dist. restrs. and SS energy: 7.434 (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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2064.044854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.044854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.503314 (E_RNA) where: Base-Base interactions energy: -1417.657 where: short stacking energy: -607.937 Base-Backbone interact. energy: -3.397 local terms energy: -645.449180 where: bonds (distance) C4'-P energy: -127.149 bonds (distance) P-C4' energy: -122.044 flat angles C4'-P-C4' energy: -144.098 flat angles P-C4'-P energy: -87.208 tors. eta vs tors. theta energy: -164.950 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1891.345670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.345670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.525862 (E_RNA) where: Base-Base interactions energy: -1272.837 where: short stacking energy: -528.037 Base-Backbone interact. energy: -5.329 local terms energy: -615.359680 where: bonds (distance) C4'-P energy: -117.479 bonds (distance) P-C4' energy: -134.982 flat angles C4'-P-C4' energy: -142.868 flat angles P-C4'-P energy: -83.681 tors. eta vs tors. theta energy: -136.349 Dist. restrs. and SS energy: 2.180 (S_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: -1745.188303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.188303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.164805 (E_RNA) where: Base-Base interactions energy: -1162.623 where: short stacking energy: -483.178 Base-Backbone interact. energy: 0.767 local terms energy: -594.308646 where: bonds (distance) C4'-P energy: -133.719 bonds (distance) P-C4' energy: -130.611 flat angles C4'-P-C4' energy: -126.378 flat angles P-C4'-P energy: -83.363 tors. eta vs tors. theta energy: -120.237 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1646.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.300449 (E_RNA) where: Base-Base interactions energy: -1052.961 where: short stacking energy: -461.281 Base-Backbone interact. energy: -2.392 local terms energy: -593.947505 where: bonds (distance) C4'-P energy: -130.276 bonds (distance) P-C4' energy: -122.499 flat angles C4'-P-C4' energy: -125.871 flat angles P-C4'-P energy: -89.133 tors. eta vs tors. theta energy: -126.169 Dist. restrs. and SS energy: 2.633 (S_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: 141 Temperature: 1.250000 Total energy: -1472.514530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.514530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.387669 (E_RNA) where: Base-Base interactions energy: -943.216 where: short stacking energy: -396.124 Base-Backbone interact. energy: -2.636 local terms energy: -532.536154 where: bonds (distance) C4'-P energy: -113.618 bonds (distance) P-C4' energy: -112.593 flat angles C4'-P-C4' energy: -127.058 flat angles P-C4'-P energy: -85.341 tors. eta vs tors. theta energy: -93.926 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1355.592325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.592325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.937815 (E_RNA) where: Base-Base interactions energy: -882.144 where: short stacking energy: -366.450 Base-Backbone interact. energy: -4.770 local terms energy: -480.023764 where: bonds (distance) C4'-P energy: -115.038 bonds (distance) P-C4' energy: -116.222 flat angles C4'-P-C4' energy: -118.893 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 11.345 (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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1212.437333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.437333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.438143 (E_RNA) where: Base-Base interactions energy: -773.702 where: short stacking energy: -342.412 Base-Backbone interact. energy: -4.666 local terms energy: -452.070136 where: bonds (distance) C4'-P energy: -81.602 bonds (distance) P-C4' energy: -109.195 flat angles C4'-P-C4' energy: -110.802 flat angles P-C4'-P energy: -85.731 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 18.001 (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: 142 Temperature: 0.900000 Total energy: -2385.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.047319 (E_RNA) where: Base-Base interactions energy: -1621.399 where: short stacking energy: -710.032 Base-Backbone interact. energy: -0.886 local terms energy: -766.762914 where: bonds (distance) C4'-P energy: -142.705 bonds (distance) P-C4' energy: -140.457 flat angles C4'-P-C4' energy: -161.241 flat angles P-C4'-P energy: -100.653 tors. eta vs tors. theta energy: -221.707 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2272.760586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.760586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.996123 (E_RNA) where: Base-Base interactions energy: -1540.902 where: short stacking energy: -669.845 Base-Backbone interact. energy: -2.345 local terms energy: -736.748388 where: bonds (distance) C4'-P energy: -144.916 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -160.210 flat angles P-C4'-P energy: -92.370 tors. eta vs tors. theta energy: -209.827 Dist. restrs. and SS energy: 7.236 (S_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: 142 Temperature: 1.000000 Total energy: -2069.969282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.969282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.923340 (E_RNA) where: Base-Base interactions energy: -1407.474 where: short stacking energy: -611.247 Base-Backbone interact. energy: -5.503 local terms energy: -659.946814 where: bonds (distance) C4'-P energy: -120.736 bonds (distance) P-C4' energy: -123.877 flat angles C4'-P-C4' energy: -142.769 flat angles P-C4'-P energy: -104.122 tors. eta vs tors. theta energy: -168.443 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2051.181611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.181611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.569538 (E_RNA) where: Base-Base interactions energy: -1373.004 where: short stacking energy: -586.667 Base-Backbone interact. energy: -3.488 local terms energy: -678.076903 where: bonds (distance) C4'-P energy: -125.717 bonds (distance) P-C4' energy: -148.112 flat angles C4'-P-C4' energy: -128.702 flat angles P-C4'-P energy: -92.977 tors. eta vs tors. theta energy: -182.568 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1909.659820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.659820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.379180 (E_RNA) where: Base-Base interactions energy: -1271.511 where: short stacking energy: -552.110 Base-Backbone interact. energy: -0.010 local terms energy: -639.858529 where: bonds (distance) C4'-P energy: -118.788 bonds (distance) P-C4' energy: -122.526 flat angles C4'-P-C4' energy: -130.962 flat angles P-C4'-P energy: -83.673 tors. eta vs tors. theta energy: -183.910 Dist. restrs. and SS energy: 1.719 (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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1685.696150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.696150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.918625 (E_RNA) where: Base-Base interactions energy: -1121.708 where: short stacking energy: -495.476 Base-Backbone interact. energy: 4.193 local terms energy: -573.403339 where: bonds (distance) C4'-P energy: -121.107 bonds (distance) P-C4' energy: -123.540 flat angles C4'-P-C4' energy: -125.446 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -121.925 Dist. restrs. and SS energy: 5.222 (S_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: 142 Temperature: 1.200000 Total energy: -1630.806368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.806368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.059334 (E_RNA) where: Base-Base interactions energy: -1055.093 where: short stacking energy: -456.665 Base-Backbone interact. energy: 0.691 local terms energy: -579.657517 where: bonds (distance) C4'-P energy: -118.345 bonds (distance) P-C4' energy: -125.248 flat angles C4'-P-C4' energy: -151.539 flat angles P-C4'-P energy: -63.291 tors. eta vs tors. theta energy: -121.235 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: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1536.942186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.942186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.030365 (E_RNA) where: Base-Base interactions energy: -998.515 where: short stacking energy: -445.195 Base-Backbone interact. energy: 0.986 local terms energy: -548.501500 where: bonds (distance) C4'-P energy: -104.020 bonds (distance) P-C4' energy: -117.887 flat angles C4'-P-C4' energy: -124.031 flat angles P-C4'-P energy: -79.340 tors. eta vs tors. theta energy: -123.223 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1428.091995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.091995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.816937 (E_RNA) where: Base-Base interactions energy: -944.364 where: short stacking energy: -431.647 Base-Backbone interact. energy: -0.197 local terms energy: -502.255479 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -121.844 flat angles P-C4'-P energy: -67.883 tors. eta vs tors. theta energy: -104.193 Dist. restrs. and SS energy: 18.725 (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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1228.507456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.507456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.428925 (E_RNA) where: Base-Base interactions energy: -816.044 where: short stacking energy: -350.058 Base-Backbone interact. energy: 0.274 local terms energy: -419.658365 where: bonds (distance) C4'-P energy: -94.227 bonds (distance) P-C4' energy: -101.226 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -72.646 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 6.921 (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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2404.508467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.508467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.456253 (E_RNA) where: Base-Base interactions energy: -1613.449 where: short stacking energy: -721.517 Base-Backbone interact. energy: -1.437 local terms energy: -793.570055 where: bonds (distance) C4'-P energy: -132.956 bonds (distance) P-C4' energy: -139.775 flat angles C4'-P-C4' energy: -167.789 flat angles P-C4'-P energy: -122.594 tors. eta vs tors. theta energy: -230.456 Dist. restrs. and SS energy: 3.948 (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: 143 Temperature: 0.950000 Total energy: -2270.225375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.225375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.861163 (E_RNA) where: Base-Base interactions energy: -1558.906 where: short stacking energy: -694.725 Base-Backbone interact. energy: -4.759 local terms energy: -715.196218 where: bonds (distance) C4'-P energy: -117.216 bonds (distance) P-C4' energy: -132.124 flat angles C4'-P-C4' energy: -153.481 flat angles P-C4'-P energy: -99.784 tors. eta vs tors. theta energy: -212.592 Dist. restrs. and SS energy: 8.636 (S_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: 143 Temperature: 1.000000 Total energy: -2111.790384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.790384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.032812 (E_RNA) where: Base-Base interactions energy: -1443.782 where: short stacking energy: -633.940 Base-Backbone interact. energy: -1.140 local terms energy: -669.110551 where: bonds (distance) C4'-P energy: -127.037 bonds (distance) P-C4' energy: -123.987 flat angles C4'-P-C4' energy: -158.700 flat angles P-C4'-P energy: -77.059 tors. eta vs tors. theta energy: -182.328 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2022.876215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.876215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.860400 (E_RNA) where: Base-Base interactions energy: -1377.206 where: short stacking energy: -587.118 Base-Backbone interact. energy: 3.886 local terms energy: -653.540676 where: bonds (distance) C4'-P energy: -103.596 bonds (distance) P-C4' energy: -126.381 flat angles C4'-P-C4' energy: -144.492 flat angles P-C4'-P energy: -96.654 tors. eta vs tors. theta energy: -182.417 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1948.563443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.563443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.056849 (E_RNA) where: Base-Base interactions energy: -1304.018 where: short stacking energy: -582.175 Base-Backbone interact. energy: -4.858 local terms energy: -641.180396 where: bonds (distance) C4'-P energy: -116.043 bonds (distance) P-C4' energy: -132.997 flat angles C4'-P-C4' energy: -142.794 flat angles P-C4'-P energy: -84.440 tors. eta vs tors. theta energy: -164.908 Dist. restrs. and SS energy: 1.493 (S_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: -1683.150168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.150168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.302830 (E_RNA) where: Base-Base interactions energy: -1118.579 where: short stacking energy: -450.587 Base-Backbone interact. energy: 3.516 local terms energy: -579.240344 where: bonds (distance) C4'-P energy: -123.451 bonds (distance) P-C4' energy: -125.895 flat angles C4'-P-C4' energy: -132.596 flat angles P-C4'-P energy: -77.763 tors. eta vs tors. theta energy: -119.535 Dist. restrs. and SS energy: 11.153 (S_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: 143 Temperature: 1.200000 Total energy: -1669.034575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.034575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.402314 (E_RNA) where: Base-Base interactions energy: -1080.273 where: short stacking energy: -480.524 Base-Backbone interact. energy: -3.752 local terms energy: -587.377277 where: bonds (distance) C4'-P energy: -102.460 bonds (distance) P-C4' energy: -133.957 flat angles C4'-P-C4' energy: -138.153 flat angles P-C4'-P energy: -84.572 tors. eta vs tors. theta energy: -128.235 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1512.950696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.950696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.881788 (E_RNA) where: Base-Base interactions energy: -1011.518 where: short stacking energy: -407.464 Base-Backbone interact. energy: -3.120 local terms energy: -505.243097 where: bonds (distance) C4'-P energy: -107.871 bonds (distance) P-C4' energy: -130.622 flat angles C4'-P-C4' energy: -101.981 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -104.781 Dist. restrs. and SS energy: 6.931 (S_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: -1412.382962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.382962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.470187 (E_RNA) where: Base-Base interactions energy: -915.983 where: short stacking energy: -405.657 Base-Backbone interact. energy: -2.965 local terms energy: -497.521790 where: bonds (distance) C4'-P energy: -107.791 bonds (distance) P-C4' energy: -101.578 flat angles C4'-P-C4' energy: -113.059 flat angles P-C4'-P energy: -70.485 tors. eta vs tors. theta energy: -104.608 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1250.301176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.301176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.035313 (E_RNA) where: Base-Base interactions energy: -836.912 where: short stacking energy: -332.529 Base-Backbone interact. energy: -2.586 local terms energy: -428.536421 where: bonds (distance) C4'-P energy: -101.749 bonds (distance) P-C4' energy: -127.136 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -65.327 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 17.734 (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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2392.857439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.857439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.855464 (E_RNA) where: Base-Base interactions energy: -1614.103 where: short stacking energy: -696.956 Base-Backbone interact. energy: -3.527 local terms energy: -779.225210 where: bonds (distance) C4'-P energy: -126.270 bonds (distance) P-C4' energy: -146.946 flat angles C4'-P-C4' energy: -164.481 flat angles P-C4'-P energy: -121.478 tors. eta vs tors. theta energy: -220.050 Dist. restrs. and SS energy: 3.998 (S_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: 144 Temperature: 0.950000 Total energy: -2248.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.719582 (E_RNA) where: Base-Base interactions energy: -1536.463 where: short stacking energy: -657.446 Base-Backbone interact. energy: -6.051 local terms energy: -713.205702 where: bonds (distance) C4'-P energy: -120.036 bonds (distance) P-C4' energy: -138.531 flat angles C4'-P-C4' energy: -144.743 flat angles P-C4'-P energy: -102.675 tors. eta vs tors. theta energy: -207.221 Dist. restrs. and SS energy: 7.523 (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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2115.303075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.303075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.812915 (E_RNA) where: Base-Base interactions energy: -1442.477 where: short stacking energy: -609.837 Base-Backbone interact. energy: -2.821 local terms energy: -674.514432 where: bonds (distance) C4'-P energy: -133.225 bonds (distance) P-C4' energy: -123.003 flat angles C4'-P-C4' energy: -149.546 flat angles P-C4'-P energy: -87.972 tors. eta vs tors. theta energy: -180.767 Dist. restrs. and SS energy: 4.510 (S_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: 144 Temperature: 1.050000 Total energy: -2015.179941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.179941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.748131 (E_RNA) where: Base-Base interactions energy: -1365.171 where: short stacking energy: -606.572 Base-Backbone interact. energy: 0.144 local terms energy: -655.721270 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -121.736 flat angles C4'-P-C4' energy: -153.877 flat angles P-C4'-P energy: -76.363 tors. eta vs tors. theta energy: -175.936 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1949.135998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.135998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.618153 (E_RNA) where: Base-Base interactions energy: -1330.782 where: short stacking energy: -566.467 Base-Backbone interact. energy: 2.236 local terms energy: -622.072069 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -107.462 flat angles C4'-P-C4' energy: -142.780 flat angles P-C4'-P energy: -89.361 tors. eta vs tors. theta energy: -165.612 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1744.657997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.657997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.271535 (E_RNA) where: Base-Base interactions energy: -1165.546 where: short stacking energy: -517.356 Base-Backbone interact. energy: 3.568 local terms energy: -594.293767 where: bonds (distance) C4'-P energy: -118.126 bonds (distance) P-C4' energy: -118.415 flat angles C4'-P-C4' energy: -139.821 flat angles P-C4'-P energy: -81.352 tors. eta vs tors. theta energy: -136.580 Dist. restrs. and SS energy: 11.614 (S_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: 144 Temperature: 1.200000 Total energy: -1616.789760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.789760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.000527 (E_RNA) where: Base-Base interactions energy: -1031.755 where: short stacking energy: -460.855 Base-Backbone interact. energy: 4.826 local terms energy: -595.071123 where: bonds (distance) C4'-P energy: -124.706 bonds (distance) P-C4' energy: -130.312 flat angles C4'-P-C4' energy: -142.598 flat angles P-C4'-P energy: -75.418 tors. eta vs tors. theta energy: -122.037 Dist. restrs. and SS energy: 5.211 (S_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: 144 Temperature: 1.250000 Total energy: -1545.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.511468 (E_RNA) where: Base-Base interactions energy: -989.234 where: short stacking energy: -404.212 Base-Backbone interact. energy: -0.822 local terms energy: -567.455633 where: bonds (distance) C4'-P energy: -129.927 bonds (distance) P-C4' energy: -126.288 flat angles C4'-P-C4' energy: -120.298 flat angles P-C4'-P energy: -81.703 tors. eta vs tors. theta energy: -109.239 Dist. restrs. and SS energy: 12.309 (S_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: -1403.350850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.631530 (E_RNA) where: Base-Base interactions energy: -916.675 where: short stacking energy: -358.514 Base-Backbone interact. energy: -2.742 local terms energy: -492.215036 where: bonds (distance) C4'-P energy: -90.657 bonds (distance) P-C4' energy: -117.107 flat angles C4'-P-C4' energy: -129.827 flat angles P-C4'-P energy: -79.880 tors. eta vs tors. theta energy: -74.744 Dist. restrs. and SS energy: 8.281 (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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1251.605502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.605502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.180241 (E_RNA) where: Base-Base interactions energy: -796.258 where: short stacking energy: -333.825 Base-Backbone interact. energy: -4.331 local terms energy: -461.591154 where: bonds (distance) C4'-P energy: -97.310 bonds (distance) P-C4' energy: -113.018 flat angles C4'-P-C4' energy: -119.285 flat angles P-C4'-P energy: -64.348 tors. eta vs tors. theta energy: -67.631 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: 145 Temperature: 0.900000 Total energy: -2369.150370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.150370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.024925 (E_RNA) where: Base-Base interactions energy: -1587.864 where: short stacking energy: -684.974 Base-Backbone interact. energy: -3.246 local terms energy: -781.915485 where: bonds (distance) C4'-P energy: -141.439 bonds (distance) P-C4' energy: -142.886 flat angles C4'-P-C4' energy: -156.952 flat angles P-C4'-P energy: -118.908 tors. eta vs tors. theta energy: -221.731 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2259.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.701168 (E_RNA) where: Base-Base interactions energy: -1558.698 where: short stacking energy: -652.794 Base-Backbone interact. energy: -1.333 local terms energy: -707.669301 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -130.386 flat angles C4'-P-C4' energy: -153.660 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -203.932 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2105.156347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.156347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.295100 (E_RNA) where: Base-Base interactions energy: -1420.941 where: short stacking energy: -611.060 Base-Backbone interact. energy: -3.682 local terms energy: -682.672890 where: bonds (distance) C4'-P energy: -122.920 bonds (distance) P-C4' energy: -134.392 flat angles C4'-P-C4' energy: -150.295 flat angles P-C4'-P energy: -100.731 tors. eta vs tors. theta energy: -174.336 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2005.771017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.051989 (E_RNA) where: Base-Base interactions energy: -1339.618 where: short stacking energy: -599.343 Base-Backbone interact. energy: -2.307 local terms energy: -666.127581 where: bonds (distance) C4'-P energy: -128.601 bonds (distance) P-C4' energy: -125.438 flat angles C4'-P-C4' energy: -139.150 flat angles P-C4'-P energy: -95.650 tors. eta vs tors. theta energy: -177.288 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1902.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.101943 (E_RNA) where: Base-Base interactions energy: -1290.498 where: short stacking energy: -533.858 Base-Backbone interact. energy: -3.123 local terms energy: -610.480574 where: bonds (distance) C4'-P energy: -122.772 bonds (distance) P-C4' energy: -125.550 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -88.334 tors. eta vs tors. theta energy: -143.949 Dist. restrs. and SS energy: 1.164 (S_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: -1773.007043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.007043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.488402 (E_RNA) where: Base-Base interactions energy: -1152.929 where: short stacking energy: -492.794 Base-Backbone interact. energy: -4.245 local terms energy: -622.313996 where: bonds (distance) C4'-P energy: -128.199 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -137.492 flat angles P-C4'-P energy: -89.728 tors. eta vs tors. theta energy: -135.453 Dist. restrs. and SS energy: 6.481 (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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1587.473466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.473466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.709559 (E_RNA) where: Base-Base interactions energy: -1033.608 where: short stacking energy: -458.628 Base-Backbone interact. energy: 1.249 local terms energy: -557.350565 where: bonds (distance) C4'-P energy: -110.323 bonds (distance) P-C4' energy: -112.600 flat angles C4'-P-C4' energy: -140.709 flat angles P-C4'-P energy: -83.859 tors. eta vs tors. theta energy: -109.859 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1458.568658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.568658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.854780 (E_RNA) where: Base-Base interactions energy: -951.592 where: short stacking energy: -385.955 Base-Backbone interact. energy: -2.320 local terms energy: -512.942596 where: bonds (distance) C4'-P energy: -113.413 bonds (distance) P-C4' energy: -112.369 flat angles C4'-P-C4' energy: -116.136 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -88.256 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1351.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.598647 (E_RNA) where: Base-Base interactions energy: -891.617 where: short stacking energy: -381.304 Base-Backbone interact. energy: -0.577 local terms energy: -472.403798 where: bonds (distance) C4'-P energy: -105.011 bonds (distance) P-C4' energy: -111.554 flat angles C4'-P-C4' energy: -117.110 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 13.255 (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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1229.899088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.899088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.523356 (E_RNA) where: Base-Base interactions energy: -814.674 where: short stacking energy: -331.947 Base-Backbone interact. energy: -2.726 local terms energy: -428.124117 where: bonds (distance) C4'-P energy: -89.045 bonds (distance) P-C4' energy: -113.675 flat angles C4'-P-C4' energy: -102.624 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -69.019 Dist. restrs. and SS energy: 15.624 (S_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: -2381.426661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.426661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.809455 (E_RNA) where: Base-Base interactions energy: -1633.774 where: short stacking energy: -710.758 Base-Backbone interact. energy: -6.891 local terms energy: -744.144993 where: bonds (distance) C4'-P energy: -140.954 bonds (distance) P-C4' energy: -130.362 flat angles C4'-P-C4' energy: -164.070 flat angles P-C4'-P energy: -91.338 tors. eta vs tors. theta energy: -217.421 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2247.276001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.276001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.671462 (E_RNA) where: Base-Base interactions energy: -1509.281 where: short stacking energy: -658.584 Base-Backbone interact. energy: -5.966 local terms energy: -736.424837 where: bonds (distance) C4'-P energy: -138.953 bonds (distance) P-C4' energy: -139.394 flat angles C4'-P-C4' energy: -143.555 flat angles P-C4'-P energy: -109.800 tors. eta vs tors. theta energy: -204.723 Dist. restrs. and SS energy: 4.395 (S_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: 146 Temperature: 1.000000 Total energy: -2136.028084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.028084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.715242 (E_RNA) where: Base-Base interactions energy: -1408.026 where: short stacking energy: -617.188 Base-Backbone interact. energy: -2.998 local terms energy: -726.691063 where: bonds (distance) C4'-P energy: -140.793 bonds (distance) P-C4' energy: -135.491 flat angles C4'-P-C4' energy: -156.647 flat angles P-C4'-P energy: -101.855 tors. eta vs tors. theta energy: -191.905 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2027.209996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.209996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.083354 (E_RNA) where: Base-Base interactions energy: -1381.717 where: short stacking energy: -603.990 Base-Backbone interact. energy: -5.491 local terms energy: -644.875242 where: bonds (distance) C4'-P energy: -125.174 bonds (distance) P-C4' energy: -131.111 flat angles C4'-P-C4' energy: -140.235 flat angles P-C4'-P energy: -77.602 tors. eta vs tors. theta energy: -170.754 Dist. restrs. and SS energy: 4.873 (S_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: -1934.539442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.539442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.479644 (E_RNA) where: Base-Base interactions energy: -1303.152 where: short stacking energy: -564.078 Base-Backbone interact. energy: -1.049 local terms energy: -631.278815 where: bonds (distance) C4'-P energy: -124.508 bonds (distance) P-C4' energy: -129.910 flat angles C4'-P-C4' energy: -136.966 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -155.584 Dist. restrs. and SS energy: 0.940 (S_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: -1784.437102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.437102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.639464 (E_RNA) where: Base-Base interactions energy: -1222.927 where: short stacking energy: -489.697 Base-Backbone interact. energy: -2.158 local terms energy: -564.554335 where: bonds (distance) C4'-P energy: -111.337 bonds (distance) P-C4' energy: -104.996 flat angles C4'-P-C4' energy: -134.632 flat angles P-C4'-P energy: -77.954 tors. eta vs tors. theta energy: -135.634 Dist. restrs. and SS energy: 5.202 (S_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: 146 Temperature: 1.200000 Total energy: -1543.973975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.973975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.410561 (E_RNA) where: Base-Base interactions energy: -1004.977 where: short stacking energy: -423.212 Base-Backbone interact. energy: 0.009 local terms energy: -547.442307 where: bonds (distance) C4'-P energy: -118.843 bonds (distance) P-C4' energy: -114.980 flat angles C4'-P-C4' energy: -124.414 flat angles P-C4'-P energy: -89.623 tors. eta vs tors. theta energy: -99.583 Dist. restrs. and SS energy: 8.437 (S_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: 146 Temperature: 1.250000 Total energy: -1481.750562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.832499 (E_RNA) where: Base-Base interactions energy: -954.390 where: short stacking energy: -385.346 Base-Backbone interact. energy: -2.472 local terms energy: -525.970639 where: bonds (distance) C4'-P energy: -102.074 bonds (distance) P-C4' energy: -133.231 flat angles C4'-P-C4' energy: -114.952 flat angles P-C4'-P energy: -74.535 tors. eta vs tors. theta energy: -101.179 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1364.423966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.423966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.030846 (E_RNA) where: Base-Base interactions energy: -894.788 where: short stacking energy: -345.339 Base-Backbone interact. energy: 0.028 local terms energy: -476.270348 where: bonds (distance) C4'-P energy: -94.865 bonds (distance) P-C4' energy: -133.895 flat angles C4'-P-C4' energy: -119.397 flat angles P-C4'-P energy: -62.256 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 6.607 (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: 146 Temperature: 1.350000 Total energy: -1171.688166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.688166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.756530 (E_RNA) where: Base-Base interactions energy: -744.871 where: short stacking energy: -313.777 Base-Backbone interact. energy: -3.301 local terms energy: -441.584808 where: bonds (distance) C4'-P energy: -120.849 bonds (distance) P-C4' energy: -85.640 flat angles C4'-P-C4' energy: -92.552 flat angles P-C4'-P energy: -77.647 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 18.068 (S_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: -2377.750868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.750868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.960064 (E_RNA) where: Base-Base interactions energy: -1622.150 where: short stacking energy: -703.875 Base-Backbone interact. energy: -3.210 local terms energy: -756.599941 where: bonds (distance) C4'-P energy: -143.114 bonds (distance) P-C4' energy: -136.074 flat angles C4'-P-C4' energy: -157.773 flat angles P-C4'-P energy: -107.132 tors. eta vs tors. theta energy: -212.508 Dist. restrs. and SS energy: 4.209 (S_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: 147 Temperature: 0.950000 Total energy: -2293.967971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.967971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.986528 (E_RNA) where: Base-Base interactions energy: -1545.987 where: short stacking energy: -678.499 Base-Backbone interact. energy: -5.755 local terms energy: -747.244812 where: bonds (distance) C4'-P energy: -132.791 bonds (distance) P-C4' energy: -141.246 flat angles C4'-P-C4' energy: -159.514 flat angles P-C4'-P energy: -108.670 tors. eta vs tors. theta energy: -205.025 Dist. restrs. and SS energy: 5.019 (S_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: 147 Temperature: 1.000000 Total energy: -2094.210008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.210008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.599078 (E_RNA) where: Base-Base interactions energy: -1419.195 where: short stacking energy: -619.322 Base-Backbone interact. energy: 1.769 local terms energy: -678.172861 where: bonds (distance) C4'-P energy: -125.801 bonds (distance) P-C4' energy: -127.838 flat angles C4'-P-C4' energy: -144.884 flat angles P-C4'-P energy: -95.902 tors. eta vs tors. theta energy: -183.748 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2051.999773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.999773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.504766 (E_RNA) where: Base-Base interactions energy: -1378.530 where: short stacking energy: -602.026 Base-Backbone interact. energy: -1.811 local terms energy: -677.163364 where: bonds (distance) C4'-P energy: -135.484 bonds (distance) P-C4' energy: -129.213 flat angles C4'-P-C4' energy: -131.387 flat angles P-C4'-P energy: -93.861 tors. eta vs tors. theta energy: -187.218 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2037.646822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.646822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.669021 (E_RNA) where: Base-Base interactions energy: -1387.744 where: short stacking energy: -634.627 Base-Backbone interact. energy: -2.055 local terms energy: -649.869710 where: bonds (distance) C4'-P energy: -123.703 bonds (distance) P-C4' energy: -114.695 flat angles C4'-P-C4' energy: -150.962 flat angles P-C4'-P energy: -86.928 tors. eta vs tors. theta energy: -173.582 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: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1753.266112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.266112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.893437 (E_RNA) where: Base-Base interactions energy: -1152.857 where: short stacking energy: -475.133 Base-Backbone interact. energy: 0.022 local terms energy: -607.057968 where: bonds (distance) C4'-P energy: -124.601 bonds (distance) P-C4' energy: -129.755 flat angles C4'-P-C4' energy: -141.928 flat angles P-C4'-P energy: -84.923 tors. eta vs tors. theta energy: -125.851 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1603.314896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.314896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.382387 (E_RNA) where: Base-Base interactions energy: -1073.407 where: short stacking energy: -441.350 Base-Backbone interact. energy: -0.980 local terms energy: -530.995656 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -125.277 flat angles C4'-P-C4' energy: -123.517 flat angles P-C4'-P energy: -79.878 tors. eta vs tors. theta energy: -103.247 Dist. restrs. and SS energy: 2.067 (S_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: 147 Temperature: 1.250000 Total energy: -1478.977959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.977959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.523044 (E_RNA) where: Base-Base interactions energy: -954.214 where: short stacking energy: -413.322 Base-Backbone interact. energy: 3.826 local terms energy: -532.135153 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -120.224 flat angles C4'-P-C4' energy: -113.995 flat angles P-C4'-P energy: -75.941 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: 3.545 (S_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: -1378.351447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.351447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.522390 (E_RNA) where: Base-Base interactions energy: -891.716 where: short stacking energy: -384.204 Base-Backbone interact. energy: 4.001 local terms energy: -502.806990 where: bonds (distance) C4'-P energy: -106.912 bonds (distance) P-C4' energy: -105.746 flat angles C4'-P-C4' energy: -127.600 flat angles P-C4'-P energy: -80.029 tors. eta vs tors. theta energy: -82.521 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1188.426333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.426333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.662263 (E_RNA) where: Base-Base interactions energy: -769.420 where: short stacking energy: -329.621 Base-Backbone interact. energy: -1.640 local terms energy: -431.602442 where: bonds (distance) C4'-P energy: -114.517 bonds (distance) P-C4' energy: -95.040 flat angles C4'-P-C4' energy: -100.453 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 14.236 (S_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: -2374.114461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.114461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.865800 (E_RNA) where: Base-Base interactions energy: -1595.638 where: short stacking energy: -700.775 Base-Backbone interact. energy: -0.694 local terms energy: -781.533223 where: bonds (distance) C4'-P energy: -126.016 bonds (distance) P-C4' energy: -151.375 flat angles C4'-P-C4' energy: -167.691 flat angles P-C4'-P energy: -113.319 tors. eta vs tors. theta energy: -223.132 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: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2334.125202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.125202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.103575 (E_RNA) where: Base-Base interactions energy: -1587.041 where: short stacking energy: -699.855 Base-Backbone interact. energy: -5.522 local terms energy: -744.540005 where: bonds (distance) C4'-P energy: -137.392 bonds (distance) P-C4' energy: -141.532 flat angles C4'-P-C4' energy: -158.939 flat angles P-C4'-P energy: -85.620 tors. eta vs tors. theta energy: -221.057 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2102.191259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.191259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.369191 (E_RNA) where: Base-Base interactions energy: -1420.977 where: short stacking energy: -584.921 Base-Backbone interact. energy: -1.586 local terms energy: -681.806598 where: bonds (distance) C4'-P energy: -135.726 bonds (distance) P-C4' energy: -129.141 flat angles C4'-P-C4' energy: -156.835 flat angles P-C4'-P energy: -93.116 tors. eta vs tors. theta energy: -166.989 Dist. restrs. and SS energy: 2.178 (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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2028.635763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.635763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.728571 (E_RNA) where: Base-Base interactions energy: -1358.286 where: short stacking energy: -572.400 Base-Backbone interact. energy: -2.704 local terms energy: -677.738590 where: bonds (distance) C4'-P energy: -126.360 bonds (distance) P-C4' energy: -127.393 flat angles C4'-P-C4' energy: -158.489 flat angles P-C4'-P energy: -101.291 tors. eta vs tors. theta energy: -164.206 Dist. restrs. and SS energy: 10.093 (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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1937.285842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.285842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.664307 (E_RNA) where: Base-Base interactions energy: -1292.976 where: short stacking energy: -555.558 Base-Backbone interact. energy: -1.690 local terms energy: -643.998432 where: bonds (distance) C4'-P energy: -121.189 bonds (distance) P-C4' energy: -128.123 flat angles C4'-P-C4' energy: -134.108 flat angles P-C4'-P energy: -96.753 tors. eta vs tors. theta energy: -163.826 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1723.301002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.301002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.901433 (E_RNA) where: Base-Base interactions energy: -1183.737 where: short stacking energy: -486.840 Base-Backbone interact. energy: 0.409 local terms energy: -542.573001 where: bonds (distance) C4'-P energy: -99.281 bonds (distance) P-C4' energy: -122.399 flat angles C4'-P-C4' energy: -123.030 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -130.307 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1612.777971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.777971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.947132 (E_RNA) where: Base-Base interactions energy: -1068.853 where: short stacking energy: -452.494 Base-Backbone interact. energy: -2.321 local terms energy: -544.773031 where: bonds (distance) C4'-P energy: -108.965 bonds (distance) P-C4' energy: -123.843 flat angles C4'-P-C4' energy: -133.217 flat angles P-C4'-P energy: -63.194 tors. eta vs tors. theta energy: -115.554 Dist. restrs. and SS energy: 3.169 (S_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: 148 Temperature: 1.250000 Total energy: -1449.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.784348 (E_RNA) where: Base-Base interactions energy: -897.653 where: short stacking energy: -381.947 Base-Backbone interact. energy: -4.106 local terms energy: -550.025177 where: bonds (distance) C4'-P energy: -121.825 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -115.746 flat angles P-C4'-P energy: -91.197 tors. eta vs tors. theta energy: -97.900 Dist. restrs. and SS energy: 2.747 (S_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: -1408.771064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.771064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.125086 (E_RNA) where: Base-Base interactions energy: -926.090 where: short stacking energy: -412.045 Base-Backbone interact. energy: -3.023 local terms energy: -487.012234 where: bonds (distance) C4'-P energy: -108.828 bonds (distance) P-C4' energy: -119.458 flat angles C4'-P-C4' energy: -107.554 flat angles P-C4'-P energy: -67.843 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 7.354 (S_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: 148 Temperature: 1.350000 Total energy: -1241.634579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.634579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.784623 (E_RNA) where: Base-Base interactions energy: -768.410 where: short stacking energy: -315.271 Base-Backbone interact. energy: -2.350 local terms energy: -488.024225 where: bonds (distance) C4'-P energy: -113.754 bonds (distance) P-C4' energy: -104.580 flat angles C4'-P-C4' energy: -120.589 flat angles P-C4'-P energy: -89.370 tors. eta vs tors. theta energy: -59.731 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2401.468638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.468638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.851249 (E_RNA) where: Base-Base interactions energy: -1621.509 where: short stacking energy: -680.730 Base-Backbone interact. energy: -5.583 local terms energy: -778.759281 where: bonds (distance) C4'-P energy: -142.884 bonds (distance) P-C4' energy: -140.995 flat angles C4'-P-C4' energy: -155.221 flat angles P-C4'-P energy: -118.556 tors. eta vs tors. theta energy: -221.104 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2300.669571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.669571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.668868 (E_RNA) where: Base-Base interactions energy: -1546.527 where: short stacking energy: -647.106 Base-Backbone interact. energy: -0.360 local terms energy: -755.781695 where: bonds (distance) C4'-P energy: -145.380 bonds (distance) P-C4' energy: -145.817 flat angles C4'-P-C4' energy: -147.764 flat angles P-C4'-P energy: -103.121 tors. eta vs tors. theta energy: -213.700 Dist. restrs. and SS energy: 1.999 (S_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: 149 Temperature: 1.000000 Total energy: -2093.293598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.293598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.185307 (E_RNA) where: Base-Base interactions energy: -1406.782 where: short stacking energy: -578.803 Base-Backbone interact. energy: -5.007 local terms energy: -685.396668 where: bonds (distance) C4'-P energy: -124.156 bonds (distance) P-C4' energy: -142.495 flat angles C4'-P-C4' energy: -150.673 flat angles P-C4'-P energy: -100.218 tors. eta vs tors. theta energy: -167.854 Dist. restrs. and SS energy: 3.892 (S_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: 149 Temperature: 1.050000 Total energy: -2031.512634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.512634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.883704 (E_RNA) where: Base-Base interactions energy: -1366.920 where: short stacking energy: -585.410 Base-Backbone interact. energy: 2.889 local terms energy: -672.852883 where: bonds (distance) C4'-P energy: -129.778 bonds (distance) P-C4' energy: -126.124 flat angles C4'-P-C4' energy: -141.744 flat angles P-C4'-P energy: -92.563 tors. eta vs tors. theta energy: -182.644 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1930.139558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.139558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.716027 (E_RNA) where: Base-Base interactions energy: -1270.608 where: short stacking energy: -541.445 Base-Backbone interact. energy: -3.182 local terms energy: -657.925229 where: bonds (distance) C4'-P energy: -132.676 bonds (distance) P-C4' energy: -136.102 flat angles C4'-P-C4' energy: -139.997 flat angles P-C4'-P energy: -83.362 tors. eta vs tors. theta energy: -165.787 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1698.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.729067 (E_RNA) where: Base-Base interactions energy: -1123.494 where: short stacking energy: -463.711 Base-Backbone interact. energy: -3.956 local terms energy: -575.279185 where: bonds (distance) C4'-P energy: -105.653 bonds (distance) P-C4' energy: -127.054 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -86.977 tors. eta vs tors. theta energy: -124.183 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1541.870918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.870918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.469185 (E_RNA) where: Base-Base interactions energy: -973.174 where: short stacking energy: -429.127 Base-Backbone interact. energy: 0.288 local terms energy: -572.583129 where: bonds (distance) C4'-P energy: -115.694 bonds (distance) P-C4' energy: -119.597 flat angles C4'-P-C4' energy: -135.360 flat angles P-C4'-P energy: -86.989 tors. eta vs tors. theta energy: -114.944 Dist. restrs. and SS energy: 3.598 (S_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: 149 Temperature: 1.250000 Total energy: -1496.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.063416 (E_RNA) where: Base-Base interactions energy: -1001.505 where: short stacking energy: -420.210 Base-Backbone interact. energy: -0.946 local terms energy: -496.612452 where: bonds (distance) C4'-P energy: -101.558 bonds (distance) P-C4' energy: -117.010 flat angles C4'-P-C4' energy: -116.046 flat angles P-C4'-P energy: -81.862 tors. eta vs tors. theta energy: -80.137 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1365.824598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.824598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.741167 (E_RNA) where: Base-Base interactions energy: -878.349 where: short stacking energy: -377.241 Base-Backbone interact. energy: -1.157 local terms energy: -497.234606 where: bonds (distance) C4'-P energy: -113.732 bonds (distance) P-C4' energy: -125.050 flat angles C4'-P-C4' energy: -100.472 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -80.410 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1265.677652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.677652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.081329 (E_RNA) where: Base-Base interactions energy: -825.397 where: short stacking energy: -332.585 Base-Backbone interact. energy: -2.028 local terms energy: -447.656614 where: bonds (distance) C4'-P energy: -103.574 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -102.244 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: -69.324 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2397.847397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.847397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.848215 (E_RNA) where: Base-Base interactions energy: -1617.501 where: short stacking energy: -715.140 Base-Backbone interact. energy: -4.091 local terms energy: -780.256397 where: bonds (distance) C4'-P energy: -134.666 bonds (distance) P-C4' energy: -143.420 flat angles C4'-P-C4' energy: -165.996 flat angles P-C4'-P energy: -112.053 tors. eta vs tors. theta energy: -224.121 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2285.348390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.348390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.386653 (E_RNA) where: Base-Base interactions energy: -1535.549 where: short stacking energy: -662.469 Base-Backbone interact. energy: -6.773 local terms energy: -748.064269 where: bonds (distance) C4'-P energy: -135.851 bonds (distance) P-C4' energy: -133.176 flat angles C4'-P-C4' energy: -158.404 flat angles P-C4'-P energy: -113.506 tors. eta vs tors. theta energy: -207.127 Dist. restrs. and SS energy: 5.038 (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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2114.067993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.067993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.616958 (E_RNA) where: Base-Base interactions energy: -1435.870 where: short stacking energy: -589.980 Base-Backbone interact. energy: -5.287 local terms energy: -675.460051 where: bonds (distance) C4'-P energy: -119.475 bonds (distance) P-C4' energy: -124.552 flat angles C4'-P-C4' energy: -153.230 flat angles P-C4'-P energy: -103.930 tors. eta vs tors. theta energy: -174.272 Dist. restrs. and SS energy: 2.549 (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: 150 Temperature: 1.050000 Total energy: -2038.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.527691 (E_RNA) where: Base-Base interactions energy: -1389.757 where: short stacking energy: -589.477 Base-Backbone interact. energy: -2.170 local terms energy: -654.600900 where: bonds (distance) C4'-P energy: -123.022 bonds (distance) P-C4' energy: -136.937 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -74.281 tors. eta vs tors. theta energy: -185.535 Dist. restrs. and SS energy: 8.016 (S_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: -1900.416173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.416173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.189861 (E_RNA) where: Base-Base interactions energy: -1279.992 where: short stacking energy: -530.655 Base-Backbone interact. energy: -2.840 local terms energy: -619.357266 where: bonds (distance) C4'-P energy: -118.306 bonds (distance) P-C4' energy: -118.124 flat angles C4'-P-C4' energy: -130.024 flat angles P-C4'-P energy: -95.250 tors. eta vs tors. theta energy: -157.654 Dist. restrs. and SS energy: 1.774 (S_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: -1730.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.969705 (E_RNA) where: Base-Base interactions energy: -1157.544 where: short stacking energy: -485.941 Base-Backbone interact. energy: -3.276 local terms energy: -578.150250 where: bonds (distance) C4'-P energy: -121.357 bonds (distance) P-C4' energy: -129.149 flat angles C4'-P-C4' energy: -127.056 flat angles P-C4'-P energy: -73.442 tors. eta vs tors. theta energy: -127.146 Dist. restrs. and SS energy: 8.640 (S_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: 150 Temperature: 1.200000 Total energy: -1504.416536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.416536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.882998 (E_RNA) where: Base-Base interactions energy: -983.339 where: short stacking energy: -426.209 Base-Backbone interact. energy: -3.153 local terms energy: -534.391569 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -132.225 flat angles C4'-P-C4' energy: -124.257 flat angles P-C4'-P energy: -77.507 tors. eta vs tors. theta energy: -92.960 Dist. restrs. and SS energy: 16.466 (S_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: 150 Temperature: 1.250000 Total energy: -1509.812813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.812813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.068112 (E_RNA) where: Base-Base interactions energy: -1011.085 where: short stacking energy: -426.495 Base-Backbone interact. energy: -0.522 local terms energy: -509.460730 where: bonds (distance) C4'-P energy: -111.290 bonds (distance) P-C4' energy: -95.362 flat angles C4'-P-C4' energy: -130.871 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -104.741 Dist. restrs. and SS energy: 11.255 (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: 150 Temperature: 1.300000 Total energy: -1317.531725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.531725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.277869 (E_RNA) where: Base-Base interactions energy: -855.167 where: short stacking energy: -369.047 Base-Backbone interact. energy: -2.844 local terms energy: -464.266481 where: bonds (distance) C4'-P energy: -101.588 bonds (distance) P-C4' energy: -115.954 flat angles C4'-P-C4' energy: -111.293 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -79.278 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1188.689749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.689749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.880073 (E_RNA) where: Base-Base interactions energy: -737.207 where: short stacking energy: -298.401 Base-Backbone interact. energy: -0.568 local terms energy: -469.105854 where: bonds (distance) C4'-P energy: -106.910 bonds (distance) P-C4' energy: -126.437 flat angles C4'-P-C4' energy: -111.528 flat angles P-C4'-P energy: -60.414 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: 18.190 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2387.200440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.200440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.265781 (E_RNA) where: Base-Base interactions energy: -1608.177 where: short stacking energy: -712.262 Base-Backbone interact. energy: -6.469 local terms energy: -777.619426 where: bonds (distance) C4'-P energy: -136.820 bonds (distance) P-C4' energy: -145.993 flat angles C4'-P-C4' energy: -160.626 flat angles P-C4'-P energy: -108.945 tors. eta vs tors. theta energy: -225.235 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: 151 Temperature: 0.950000 Total energy: -2302.584473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.584473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.074580 (E_RNA) where: Base-Base interactions energy: -1555.699 where: short stacking energy: -664.826 Base-Backbone interact. energy: -5.268 local terms energy: -746.107595 where: bonds (distance) C4'-P energy: -133.123 bonds (distance) P-C4' energy: -143.457 flat angles C4'-P-C4' energy: -153.922 flat angles P-C4'-P energy: -104.124 tors. eta vs tors. theta energy: -211.482 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2139.922169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.922169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.765596 (E_RNA) where: Base-Base interactions energy: -1456.255 where: short stacking energy: -619.518 Base-Backbone interact. energy: -1.051 local terms energy: -684.459985 where: bonds (distance) C4'-P energy: -132.519 bonds (distance) P-C4' energy: -137.571 flat angles C4'-P-C4' energy: -151.702 flat angles P-C4'-P energy: -86.125 tors. eta vs tors. theta energy: -176.542 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2079.326322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.326322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.535444 (E_RNA) where: Base-Base interactions energy: -1431.135 where: short stacking energy: -643.572 Base-Backbone interact. energy: 3.643 local terms energy: -658.044125 where: bonds (distance) C4'-P energy: -120.159 bonds (distance) P-C4' energy: -123.149 flat angles C4'-P-C4' energy: -146.080 flat angles P-C4'-P energy: -77.115 tors. eta vs tors. theta energy: -191.541 Dist. restrs. and SS energy: 6.209 (S_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: 151 Temperature: 1.100000 Total energy: -1880.367270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.367270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.042882 (E_RNA) where: Base-Base interactions energy: -1243.025 where: short stacking energy: -535.516 Base-Backbone interact. energy: -3.626 local terms energy: -636.391952 where: bonds (distance) C4'-P energy: -130.379 bonds (distance) P-C4' energy: -134.575 flat angles C4'-P-C4' energy: -140.229 flat angles P-C4'-P energy: -71.972 tors. eta vs tors. theta energy: -159.238 Dist. restrs. and SS energy: 2.676 (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: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1705.091835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.091835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.087744 (E_RNA) where: Base-Base interactions energy: -1135.367 where: short stacking energy: -471.464 Base-Backbone interact. energy: -3.122 local terms energy: -569.598324 where: bonds (distance) C4'-P energy: -110.258 bonds (distance) P-C4' energy: -126.165 flat angles C4'-P-C4' energy: -124.447 flat angles P-C4'-P energy: -85.816 tors. eta vs tors. theta energy: -122.912 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1574.057924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.057924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.845243 (E_RNA) where: Base-Base interactions energy: -1025.869 where: short stacking energy: -449.506 Base-Backbone interact. energy: -1.750 local terms energy: -548.226172 where: bonds (distance) C4'-P energy: -118.138 bonds (distance) P-C4' energy: -123.864 flat angles C4'-P-C4' energy: -120.435 flat angles P-C4'-P energy: -72.005 tors. eta vs tors. theta energy: -113.784 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1550.230998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.230998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.470221 (E_RNA) where: Base-Base interactions energy: -1055.885 where: short stacking energy: -446.682 Base-Backbone interact. energy: -0.197 local terms energy: -503.388278 where: bonds (distance) C4'-P energy: -122.464 bonds (distance) P-C4' energy: -110.295 flat angles C4'-P-C4' energy: -102.662 flat angles P-C4'-P energy: -71.579 tors. eta vs tors. theta energy: -96.388 Dist. restrs. and SS energy: 9.239 (S_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: 151 Temperature: 1.300000 Total energy: -1331.085616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.085616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.076879 (E_RNA) where: Base-Base interactions energy: -861.790 where: short stacking energy: -377.557 Base-Backbone interact. energy: -2.460 local terms energy: -481.827433 where: bonds (distance) C4'-P energy: -116.390 bonds (distance) P-C4' energy: -108.025 flat angles C4'-P-C4' energy: -109.234 flat angles P-C4'-P energy: -64.980 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: 14.991 (S_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: 151 Temperature: 1.350000 Total energy: -1190.509244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.509244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.980414 (E_RNA) where: Base-Base interactions energy: -757.703 where: short stacking energy: -308.315 Base-Backbone interact. energy: -2.767 local terms energy: -440.509860 where: bonds (distance) C4'-P energy: -110.641 bonds (distance) P-C4' energy: -110.497 flat angles C4'-P-C4' energy: -106.531 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 10.471 (S_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: -2406.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.614816 (E_RNA) where: Base-Base interactions energy: -1640.222 where: short stacking energy: -711.430 Base-Backbone interact. energy: -2.858 local terms energy: -767.534155 where: bonds (distance) C4'-P energy: -141.317 bonds (distance) P-C4' energy: -137.207 flat angles C4'-P-C4' energy: -166.324 flat angles P-C4'-P energy: -103.596 tors. eta vs tors. theta energy: -219.090 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2308.617993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.617993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.471996 (E_RNA) where: Base-Base interactions energy: -1554.810 where: short stacking energy: -690.298 Base-Backbone interact. energy: -4.618 local terms energy: -751.043400 where: bonds (distance) C4'-P energy: -131.708 bonds (distance) P-C4' energy: -139.244 flat angles C4'-P-C4' energy: -161.088 flat angles P-C4'-P energy: -108.691 tors. eta vs tors. theta energy: -210.313 Dist. restrs. and SS energy: 1.854 (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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2148.407507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.407507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.006849 (E_RNA) where: Base-Base interactions energy: -1463.361 where: short stacking energy: -624.074 Base-Backbone interact. energy: 1.020 local terms energy: -688.666086 where: bonds (distance) C4'-P energy: -128.681 bonds (distance) P-C4' energy: -149.863 flat angles C4'-P-C4' energy: -138.454 flat angles P-C4'-P energy: -100.055 tors. eta vs tors. theta energy: -171.612 Dist. restrs. and SS energy: 2.599 (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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2096.198373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.198373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.638394 (E_RNA) where: Base-Base interactions energy: -1429.604 where: short stacking energy: -590.150 Base-Backbone interact. energy: -2.315 local terms energy: -667.718581 where: bonds (distance) C4'-P energy: -109.275 bonds (distance) P-C4' energy: -142.519 flat angles C4'-P-C4' energy: -140.228 flat angles P-C4'-P energy: -103.009 tors. eta vs tors. theta energy: -172.688 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1918.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.940855 (E_RNA) where: Base-Base interactions energy: -1305.120 where: short stacking energy: -545.785 Base-Backbone interact. energy: 2.450 local terms energy: -618.271299 where: bonds (distance) C4'-P energy: -101.629 bonds (distance) P-C4' energy: -117.451 flat angles C4'-P-C4' energy: -134.839 flat angles P-C4'-P energy: -103.141 tors. eta vs tors. theta energy: -161.211 Dist. restrs. and SS energy: 2.597 (S_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: -1742.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.402252 (E_RNA) where: Base-Base interactions energy: -1141.353 where: short stacking energy: -485.441 Base-Backbone interact. energy: -0.774 local terms energy: -606.275467 where: bonds (distance) C4'-P energy: -114.664 bonds (distance) P-C4' energy: -120.194 flat angles C4'-P-C4' energy: -136.320 flat angles P-C4'-P energy: -102.551 tors. eta vs tors. theta energy: -132.547 Dist. restrs. and SS energy: 6.055 (S_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: 152 Temperature: 1.200000 Total energy: -1576.786869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.786869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.294814 (E_RNA) where: Base-Base interactions energy: -1043.719 where: short stacking energy: -447.365 Base-Backbone interact. energy: -1.448 local terms energy: -538.128134 where: bonds (distance) C4'-P energy: -101.669 bonds (distance) P-C4' energy: -125.308 flat angles C4'-P-C4' energy: -130.459 flat angles P-C4'-P energy: -72.308 tors. eta vs tors. theta energy: -108.384 Dist. restrs. and SS energy: 6.508 (S_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: 152 Temperature: 1.250000 Total energy: -1522.284114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.284114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.744670 (E_RNA) where: Base-Base interactions energy: -1022.786 where: short stacking energy: -452.069 Base-Backbone interact. energy: 5.095 local terms energy: -512.053778 where: bonds (distance) C4'-P energy: -112.130 bonds (distance) P-C4' energy: -107.791 flat angles C4'-P-C4' energy: -120.853 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -96.252 Dist. restrs. and SS energy: 7.461 (S_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: 152 Temperature: 1.300000 Total energy: -1410.382692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.382692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.487900 (E_RNA) where: Base-Base interactions energy: -907.774 where: short stacking energy: -366.020 Base-Backbone interact. energy: -1.265 local terms energy: -508.449393 where: bonds (distance) C4'-P energy: -128.501 bonds (distance) P-C4' energy: -105.754 flat angles C4'-P-C4' energy: -112.826 flat angles P-C4'-P energy: -78.940 tors. eta vs tors. theta energy: -82.428 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1161.596992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.596992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.687788 (E_RNA) where: Base-Base interactions energy: -762.123 where: short stacking energy: -295.120 Base-Backbone interact. energy: -0.582 local terms energy: -415.982830 where: bonds (distance) C4'-P energy: -88.104 bonds (distance) P-C4' energy: -98.411 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -71.030 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 17.091 (S_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: -2386.757426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.757426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.999725 (E_RNA) where: Base-Base interactions energy: -1622.597 where: short stacking energy: -689.588 Base-Backbone interact. energy: -4.050 local terms energy: -764.353546 where: bonds (distance) C4'-P energy: -148.381 bonds (distance) P-C4' energy: -146.586 flat angles C4'-P-C4' energy: -142.292 flat angles P-C4'-P energy: -112.195 tors. eta vs tors. theta energy: -214.899 Dist. restrs. and SS energy: 4.242 (S_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: -2316.469396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.469396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.255162 (E_RNA) where: Base-Base interactions energy: -1564.705 where: short stacking energy: -677.929 Base-Backbone interact. energy: -3.864 local terms energy: -749.686272 where: bonds (distance) C4'-P energy: -122.134 bonds (distance) P-C4' energy: -142.707 flat angles C4'-P-C4' energy: -165.946 flat angles P-C4'-P energy: -107.562 tors. eta vs tors. theta energy: -211.338 Dist. restrs. and SS energy: 1.786 (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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2093.601811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.601811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.619483 (E_RNA) where: Base-Base interactions energy: -1405.988 where: short stacking energy: -586.994 Base-Backbone interact. energy: -4.933 local terms energy: -685.698275 where: bonds (distance) C4'-P energy: -131.329 bonds (distance) P-C4' energy: -142.441 flat angles C4'-P-C4' energy: -140.679 flat angles P-C4'-P energy: -95.951 tors. eta vs tors. theta energy: -175.299 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2080.633608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.633608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.181498 (E_RNA) where: Base-Base interactions energy: -1396.320 where: short stacking energy: -613.087 Base-Backbone interact. energy: -5.229 local terms energy: -681.632368 where: bonds (distance) C4'-P energy: -128.399 bonds (distance) P-C4' energy: -135.456 flat angles C4'-P-C4' energy: -146.038 flat angles P-C4'-P energy: -77.033 tors. eta vs tors. theta energy: -194.706 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1915.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.833320 (E_RNA) where: Base-Base interactions energy: -1269.621 where: short stacking energy: -556.158 Base-Backbone interact. energy: -5.385 local terms energy: -642.826775 where: bonds (distance) C4'-P energy: -135.226 bonds (distance) P-C4' energy: -134.176 flat angles C4'-P-C4' energy: -139.727 flat angles P-C4'-P energy: -76.193 tors. eta vs tors. theta energy: -157.505 Dist. restrs. and SS energy: 2.145 (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: 153 Temperature: 1.150000 Total energy: -1729.119270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.119270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.590991 (E_RNA) where: Base-Base interactions energy: -1124.442 where: short stacking energy: -472.920 Base-Backbone interact. energy: -5.967 local terms energy: -604.182548 where: bonds (distance) C4'-P energy: -129.870 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -143.742 flat angles P-C4'-P energy: -89.755 tors. eta vs tors. theta energy: -127.634 Dist. restrs. and SS energy: 5.472 (S_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: 153 Temperature: 1.200000 Total energy: -1605.200357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.200357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.128812 (E_RNA) where: Base-Base interactions energy: -1075.565 where: short stacking energy: -482.413 Base-Backbone interact. energy: -1.025 local terms energy: -531.539001 where: bonds (distance) C4'-P energy: -108.546 bonds (distance) P-C4' energy: -104.549 flat angles C4'-P-C4' energy: -125.645 flat angles P-C4'-P energy: -70.291 tors. eta vs tors. theta energy: -122.507 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1511.238456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.238456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.295929 (E_RNA) where: Base-Base interactions energy: -986.182 where: short stacking energy: -426.483 Base-Backbone interact. energy: 0.710 local terms energy: -532.824231 where: bonds (distance) C4'-P energy: -103.550 bonds (distance) P-C4' energy: -112.988 flat angles C4'-P-C4' energy: -126.654 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -116.696 Dist. restrs. and SS energy: 7.057 (S_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: 153 Temperature: 1.300000 Total energy: -1345.317036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.317036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.552146 (E_RNA) where: Base-Base interactions energy: -860.030 where: short stacking energy: -346.964 Base-Backbone interact. energy: -2.913 local terms energy: -491.609328 where: bonds (distance) C4'-P energy: -105.144 bonds (distance) P-C4' energy: -109.453 flat angles C4'-P-C4' energy: -112.713 flat angles P-C4'-P energy: -78.999 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: 9.235 (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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1188.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.008711 (E_RNA) where: Base-Base interactions energy: -749.672 where: short stacking energy: -325.697 Base-Backbone interact. energy: -1.440 local terms energy: -453.896604 where: bonds (distance) C4'-P energy: -94.907 bonds (distance) P-C4' energy: -141.637 flat angles C4'-P-C4' energy: -112.440 flat angles P-C4'-P energy: -67.263 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 16.936 (S_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: -2420.750656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.750656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.776937 (E_RNA) where: Base-Base interactions energy: -1626.101 where: short stacking energy: -717.395 Base-Backbone interact. energy: -3.745 local terms energy: -793.931182 where: bonds (distance) C4'-P energy: -152.483 bonds (distance) P-C4' energy: -139.285 flat angles C4'-P-C4' energy: -161.773 flat angles P-C4'-P energy: -110.696 tors. eta vs tors. theta energy: -229.694 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2277.164105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.164105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.080653 (E_RNA) where: Base-Base interactions energy: -1556.387 where: short stacking energy: -670.648 Base-Backbone interact. energy: -4.935 local terms energy: -717.759127 where: bonds (distance) C4'-P energy: -125.511 bonds (distance) P-C4' energy: -134.094 flat angles C4'-P-C4' energy: -144.207 flat angles P-C4'-P energy: -113.408 tors. eta vs tors. theta energy: -200.540 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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2110.665994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.665994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.086891 (E_RNA) where: Base-Base interactions energy: -1430.824 where: short stacking energy: -584.054 Base-Backbone interact. energy: -1.979 local terms energy: -682.283408 where: bonds (distance) C4'-P energy: -131.263 bonds (distance) P-C4' energy: -129.222 flat angles C4'-P-C4' energy: -149.519 flat angles P-C4'-P energy: -104.985 tors. eta vs tors. theta energy: -167.295 Dist. restrs. and SS energy: 4.421 (S_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: 154 Temperature: 1.050000 Total energy: -2086.277754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.277754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.937416 (E_RNA) where: Base-Base interactions energy: -1365.255 where: short stacking energy: -622.992 Base-Backbone interact. energy: -3.097 local terms energy: -721.585269 where: bonds (distance) C4'-P energy: -131.127 bonds (distance) P-C4' energy: -139.121 flat angles C4'-P-C4' energy: -149.084 flat angles P-C4'-P energy: -97.141 tors. eta vs tors. theta energy: -205.113 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1920.750338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.750338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.211963 (E_RNA) where: Base-Base interactions energy: -1314.137 where: short stacking energy: -560.707 Base-Backbone interact. energy: -3.449 local terms energy: -604.626303 where: bonds (distance) C4'-P energy: -113.392 bonds (distance) P-C4' energy: -132.110 flat angles C4'-P-C4' energy: -120.617 flat angles P-C4'-P energy: -76.994 tors. eta vs tors. theta energy: -161.513 Dist. restrs. and SS energy: 1.462 (S_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: -1716.883197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.883197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.512566 (E_RNA) where: Base-Base interactions energy: -1168.496 where: short stacking energy: -469.702 Base-Backbone interact. energy: -3.692 local terms energy: -551.324879 where: bonds (distance) C4'-P energy: -108.115 bonds (distance) P-C4' energy: -116.904 flat angles C4'-P-C4' energy: -131.189 flat angles P-C4'-P energy: -78.261 tors. eta vs tors. theta energy: -116.857 Dist. restrs. and SS energy: 6.629 (S_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: 154 Temperature: 1.200000 Total energy: -1576.759916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.759916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.814239 (E_RNA) where: Base-Base interactions energy: -1021.498 where: short stacking energy: -408.611 Base-Backbone interact. energy: -4.341 local terms energy: -552.975651 where: bonds (distance) C4'-P energy: -102.752 bonds (distance) P-C4' energy: -129.533 flat angles C4'-P-C4' energy: -130.989 flat angles P-C4'-P energy: -89.567 tors. eta vs tors. theta energy: -100.134 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1500.952681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.952681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.824021 (E_RNA) where: Base-Base interactions energy: -976.339 where: short stacking energy: -432.583 Base-Backbone interact. energy: -1.703 local terms energy: -529.781801 where: bonds (distance) C4'-P energy: -114.553 bonds (distance) P-C4' energy: -121.861 flat angles C4'-P-C4' energy: -136.291 flat angles P-C4'-P energy: -58.505 tors. eta vs tors. theta energy: -98.572 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1356.971536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.971536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.476611 (E_RNA) where: Base-Base interactions energy: -876.871 where: short stacking energy: -381.584 Base-Backbone interact. energy: -0.100 local terms energy: -491.505642 where: bonds (distance) C4'-P energy: -95.562 bonds (distance) P-C4' energy: -118.732 flat angles C4'-P-C4' energy: -110.868 flat angles P-C4'-P energy: -87.053 tors. eta vs tors. theta energy: -79.291 Dist. restrs. and SS energy: 11.505 (S_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: 154 Temperature: 1.350000 Total energy: -1242.325400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.325400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.849111 (E_RNA) where: Base-Base interactions energy: -813.280 where: short stacking energy: -340.451 Base-Backbone interact. energy: -1.519 local terms energy: -451.050034 where: bonds (distance) C4'-P energy: -107.546 bonds (distance) P-C4' energy: -104.211 flat angles C4'-P-C4' energy: -115.593 flat angles P-C4'-P energy: -50.612 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: 23.524 (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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2394.161213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.161213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.983078 (E_RNA) where: Base-Base interactions energy: -1624.480 where: short stacking energy: -735.516 Base-Backbone interact. energy: -1.301 local terms energy: -772.202062 where: bonds (distance) C4'-P energy: -140.593 bonds (distance) P-C4' energy: -136.553 flat angles C4'-P-C4' energy: -161.403 flat angles P-C4'-P energy: -103.396 tors. eta vs tors. theta energy: -230.257 Dist. restrs. and SS energy: 3.822 (S_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: -2278.425275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.425275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.246388 (E_RNA) where: Base-Base interactions energy: -1543.396 where: short stacking energy: -673.625 Base-Backbone interact. energy: 1.907 local terms energy: -738.758087 where: bonds (distance) C4'-P energy: -137.426 bonds (distance) P-C4' energy: -135.040 flat angles C4'-P-C4' energy: -159.941 flat angles P-C4'-P energy: -98.085 tors. eta vs tors. theta energy: -208.267 Dist. restrs. and SS energy: 1.821 (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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2077.086617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.205583 (E_RNA) where: Base-Base interactions energy: -1391.704 where: short stacking energy: -624.678 Base-Backbone interact. energy: -5.011 local terms energy: -682.490255 where: bonds (distance) C4'-P energy: -127.291 bonds (distance) P-C4' energy: -149.330 flat angles C4'-P-C4' energy: -144.297 flat angles P-C4'-P energy: -93.976 tors. eta vs tors. theta energy: -167.596 Dist. restrs. and SS energy: 2.119 (S_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: 155 Temperature: 1.050000 Total energy: -2090.679609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.679609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.955481 (E_RNA) where: Base-Base interactions energy: -1409.345 where: short stacking energy: -613.225 Base-Backbone interact. energy: 5.135 local terms energy: -693.745035 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -133.294 flat angles C4'-P-C4' energy: -142.594 flat angles P-C4'-P energy: -96.874 tors. eta vs tors. theta energy: -197.625 Dist. restrs. and SS energy: 7.276 (S_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: 155 Temperature: 1.100000 Total energy: -1924.930674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.930674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.063924 (E_RNA) where: Base-Base interactions energy: -1296.104 where: short stacking energy: -556.686 Base-Backbone interact. energy: -2.018 local terms energy: -628.941736 where: bonds (distance) C4'-P energy: -117.213 bonds (distance) P-C4' energy: -122.370 flat angles C4'-P-C4' energy: -141.407 flat angles P-C4'-P energy: -86.587 tors. eta vs tors. theta energy: -161.365 Dist. restrs. and SS energy: 2.133 (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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1760.464003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.464003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.154234 (E_RNA) where: Base-Base interactions energy: -1183.022 where: short stacking energy: -505.885 Base-Backbone interact. energy: -3.917 local terms energy: -580.214448 where: bonds (distance) C4'-P energy: -111.771 bonds (distance) P-C4' energy: -115.853 flat angles C4'-P-C4' energy: -134.339 flat angles P-C4'-P energy: -84.326 tors. eta vs tors. theta energy: -133.926 Dist. restrs. and SS energy: 6.690 (S_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: 155 Temperature: 1.200000 Total energy: -1603.397680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.397680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.564589 (E_RNA) where: Base-Base interactions energy: -1063.156 where: short stacking energy: -456.252 Base-Backbone interact. energy: -0.052 local terms energy: -542.355860 where: bonds (distance) C4'-P energy: -114.274 bonds (distance) P-C4' energy: -125.670 flat angles C4'-P-C4' energy: -136.653 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -112.670 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1493.952742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.952742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.896415 (E_RNA) where: Base-Base interactions energy: -948.981 where: short stacking energy: -404.949 Base-Backbone interact. energy: 1.028 local terms energy: -548.943555 where: bonds (distance) C4'-P energy: -115.853 bonds (distance) P-C4' energy: -127.001 flat angles C4'-P-C4' energy: -118.221 flat angles P-C4'-P energy: -84.992 tors. eta vs tors. theta energy: -102.877 Dist. restrs. and SS energy: 2.944 (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: 155 Temperature: 1.300000 Total energy: -1337.193849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.193849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.968778 (E_RNA) where: Base-Base interactions energy: -846.756 where: short stacking energy: -369.686 Base-Backbone interact. energy: 2.323 local terms energy: -504.536440 where: bonds (distance) C4'-P energy: -106.203 bonds (distance) P-C4' energy: -125.386 flat angles C4'-P-C4' energy: -118.642 flat angles P-C4'-P energy: -71.616 tors. eta vs tors. theta energy: -82.690 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1251.310444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.310444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.668220 (E_RNA) where: Base-Base interactions energy: -825.484 where: short stacking energy: -329.065 Base-Backbone interact. energy: -4.652 local terms energy: -437.531474 where: bonds (distance) C4'-P energy: -111.965 bonds (distance) P-C4' energy: -109.009 flat angles C4'-P-C4' energy: -109.400 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 16.358 (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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2406.434871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.434871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.109305 (E_RNA) where: Base-Base interactions energy: -1622.161 where: short stacking energy: -705.013 Base-Backbone interact. energy: -3.492 local terms energy: -785.456007 where: bonds (distance) C4'-P energy: -145.454 bonds (distance) P-C4' energy: -147.376 flat angles C4'-P-C4' energy: -164.361 flat angles P-C4'-P energy: -113.775 tors. eta vs tors. theta energy: -214.490 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2285.999204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.999204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.385473 (E_RNA) where: Base-Base interactions energy: -1552.326 where: short stacking energy: -668.907 Base-Backbone interact. energy: -3.874 local terms energy: -731.186091 where: bonds (distance) C4'-P energy: -135.664 bonds (distance) P-C4' energy: -125.823 flat angles C4'-P-C4' energy: -155.215 flat angles P-C4'-P energy: -107.983 tors. eta vs tors. theta energy: -206.501 Dist. restrs. and SS energy: 1.386 (S_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: 156 Temperature: 1.000000 Total energy: -2169.695534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.695534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.229981 (E_RNA) where: Base-Base interactions energy: -1437.563 where: short stacking energy: -659.268 Base-Backbone interact. energy: -1.036 local terms energy: -735.630339 where: bonds (distance) C4'-P energy: -129.961 bonds (distance) P-C4' energy: -142.823 flat angles C4'-P-C4' energy: -154.507 flat angles P-C4'-P energy: -107.680 tors. eta vs tors. theta energy: -200.659 Dist. restrs. and SS energy: 4.534 (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: 156 Temperature: 1.050000 Total energy: -2027.446235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.446235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.802451 (E_RNA) where: Base-Base interactions energy: -1406.722 where: short stacking energy: -551.835 Base-Backbone interact. energy: -0.966 local terms energy: -621.114252 where: bonds (distance) C4'-P energy: -121.133 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -145.147 flat angles P-C4'-P energy: -84.048 tors. eta vs tors. theta energy: -153.398 Dist. restrs. and SS energy: 1.356 (S_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: 156 Temperature: 1.100000 Total energy: -1901.939825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.939825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.818918 (E_RNA) where: Base-Base interactions energy: -1287.053 where: short stacking energy: -546.635 Base-Backbone interact. energy: 3.925 local terms energy: -620.690948 where: bonds (distance) C4'-P energy: -122.016 bonds (distance) P-C4' energy: -118.169 flat angles C4'-P-C4' energy: -147.941 flat angles P-C4'-P energy: -89.509 tors. eta vs tors. theta energy: -143.056 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1711.518010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.518010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.324891 (E_RNA) where: Base-Base interactions energy: -1110.619 where: short stacking energy: -473.423 Base-Backbone interact. energy: -1.875 local terms energy: -606.831290 where: bonds (distance) C4'-P energy: -126.927 bonds (distance) P-C4' energy: -125.981 flat angles C4'-P-C4' energy: -138.956 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -136.327 Dist. restrs. and SS energy: 7.807 (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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1581.173780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.173780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.264017 (E_RNA) where: Base-Base interactions energy: -1026.992 where: short stacking energy: -434.617 Base-Backbone interact. energy: -1.485 local terms energy: -556.787180 where: bonds (distance) C4'-P energy: -124.192 bonds (distance) P-C4' energy: -119.278 flat angles C4'-P-C4' energy: -119.865 flat angles P-C4'-P energy: -76.651 tors. eta vs tors. theta energy: -116.801 Dist. restrs. and SS energy: 4.090 (S_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: 156 Temperature: 1.250000 Total energy: -1490.059909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.059909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.905790 (E_RNA) where: Base-Base interactions energy: -990.960 where: short stacking energy: -459.791 Base-Backbone interact. energy: -0.572 local terms energy: -505.373849 where: bonds (distance) C4'-P energy: -95.875 bonds (distance) P-C4' energy: -107.096 flat angles C4'-P-C4' energy: -121.063 flat angles P-C4'-P energy: -71.176 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: 6.846 (S_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: 156 Temperature: 1.300000 Total energy: -1337.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.322483 (E_RNA) where: Base-Base interactions energy: -859.144 where: short stacking energy: -392.740 Base-Backbone interact. energy: 0.910 local terms energy: -491.087854 where: bonds (distance) C4'-P energy: -100.552 bonds (distance) P-C4' energy: -115.531 flat angles C4'-P-C4' energy: -101.568 flat angles P-C4'-P energy: -69.260 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 12.012 (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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1301.626890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.626890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.564884 (E_RNA) where: Base-Base interactions energy: -865.572 where: short stacking energy: -360.431 Base-Backbone interact. energy: -0.740 local terms energy: -440.253514 where: bonds (distance) C4'-P energy: -86.994 bonds (distance) P-C4' energy: -93.585 flat angles C4'-P-C4' energy: -98.507 flat angles P-C4'-P energy: -60.618 tors. eta vs tors. theta energy: -100.550 Dist. restrs. and SS energy: 4.938 (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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2397.745602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.745602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.741031 (E_RNA) where: Base-Base interactions energy: -1609.592 where: short stacking energy: -713.391 Base-Backbone interact. energy: -6.821 local terms energy: -785.328245 where: bonds (distance) C4'-P energy: -128.258 bonds (distance) P-C4' energy: -144.825 flat angles C4'-P-C4' energy: -152.871 flat angles P-C4'-P energy: -123.390 tors. eta vs tors. theta energy: -235.984 Dist. restrs. and SS energy: 3.995 (S_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: 157 Temperature: 0.950000 Total energy: -2288.174793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.174793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.594719 (E_RNA) where: Base-Base interactions energy: -1547.532 where: short stacking energy: -678.563 Base-Backbone interact. energy: -5.023 local terms energy: -737.039730 where: bonds (distance) C4'-P energy: -132.748 bonds (distance) P-C4' energy: -136.054 flat angles C4'-P-C4' energy: -153.597 flat angles P-C4'-P energy: -97.739 tors. eta vs tors. theta energy: -216.901 Dist. restrs. and SS energy: 1.420 (S_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: 157 Temperature: 1.000000 Total energy: -2161.521175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.521175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.353392 (E_RNA) where: Base-Base interactions energy: -1439.709 where: short stacking energy: -655.147 Base-Backbone interact. energy: 0.818 local terms energy: -726.462258 where: bonds (distance) C4'-P energy: -133.074 bonds (distance) P-C4' energy: -114.893 flat angles C4'-P-C4' energy: -151.767 flat angles P-C4'-P energy: -115.164 tors. eta vs tors. theta energy: -211.563 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2034.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.483014 (E_RNA) where: Base-Base interactions energy: -1375.031 where: short stacking energy: -547.057 Base-Backbone interact. energy: -0.115 local terms energy: -661.337752 where: bonds (distance) C4'-P energy: -125.348 bonds (distance) P-C4' energy: -133.752 flat angles C4'-P-C4' energy: -146.447 flat angles P-C4'-P energy: -97.465 tors. eta vs tors. theta energy: -158.326 Dist. restrs. and SS energy: 1.595 (S_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: 157 Temperature: 1.100000 Total energy: -1914.038355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.038355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.993550 (E_RNA) where: Base-Base interactions energy: -1297.886 where: short stacking energy: -529.408 Base-Backbone interact. energy: -1.712 local terms energy: -621.396036 where: bonds (distance) C4'-P energy: -137.297 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -131.327 flat angles P-C4'-P energy: -84.015 tors. eta vs tors. theta energy: -147.488 Dist. restrs. and SS energy: 6.955 (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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1756.648573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.648573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.361813 (E_RNA) where: Base-Base interactions energy: -1193.360 where: short stacking energy: -504.595 Base-Backbone interact. energy: -1.862 local terms energy: -571.139926 where: bonds (distance) C4'-P energy: -112.298 bonds (distance) P-C4' energy: -120.276 flat angles C4'-P-C4' energy: -128.799 flat angles P-C4'-P energy: -88.172 tors. eta vs tors. theta energy: -121.595 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1550.233397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.233397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.046038 (E_RNA) where: Base-Base interactions energy: -1002.620 where: short stacking energy: -434.022 Base-Backbone interact. energy: -0.155 local terms energy: -550.271671 where: bonds (distance) C4'-P energy: -117.645 bonds (distance) P-C4' energy: -126.646 flat angles C4'-P-C4' energy: -120.048 flat angles P-C4'-P energy: -76.519 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 2.813 (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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1514.947325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.947325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.715771 (E_RNA) where: Base-Base interactions energy: -985.412 where: short stacking energy: -430.348 Base-Backbone interact. energy: 1.269 local terms energy: -535.573026 where: bonds (distance) C4'-P energy: -121.600 bonds (distance) P-C4' energy: -106.552 flat angles C4'-P-C4' energy: -119.369 flat angles P-C4'-P energy: -79.118 tors. eta vs tors. theta energy: -108.934 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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1372.360689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.360689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.744382 (E_RNA) where: Base-Base interactions energy: -896.222 where: short stacking energy: -382.788 Base-Backbone interact. energy: -0.468 local terms energy: -486.054019 where: bonds (distance) C4'-P energy: -109.117 bonds (distance) P-C4' energy: -121.478 flat angles C4'-P-C4' energy: -107.813 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 10.384 (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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1314.835366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.835366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.051389 (E_RNA) where: Base-Base interactions energy: -847.162 where: short stacking energy: -346.958 Base-Backbone interact. energy: -6.292 local terms energy: -465.597681 where: bonds (distance) C4'-P energy: -91.296 bonds (distance) P-C4' energy: -109.332 flat angles C4'-P-C4' energy: -120.179 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: 4.216 (S_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: -2358.391761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.391761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.843381 (E_RNA) where: Base-Base interactions energy: -1592.947 where: short stacking energy: -700.294 Base-Backbone interact. energy: -4.283 local terms energy: -765.613191 where: bonds (distance) C4'-P energy: -124.992 bonds (distance) P-C4' energy: -156.721 flat angles C4'-P-C4' energy: -157.742 flat angles P-C4'-P energy: -112.714 tors. eta vs tors. theta energy: -213.446 Dist. restrs. and SS energy: 4.452 (S_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: 158 Temperature: 0.950000 Total energy: -2303.118331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.118331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.707055 (E_RNA) where: Base-Base interactions energy: -1570.839 where: short stacking energy: -678.347 Base-Backbone interact. energy: -6.590 local terms energy: -727.278426 where: bonds (distance) C4'-P energy: -141.390 bonds (distance) P-C4' energy: -144.238 flat angles C4'-P-C4' energy: -138.930 flat angles P-C4'-P energy: -100.759 tors. eta vs tors. theta energy: -201.961 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2177.509549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.509549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.898282 (E_RNA) where: Base-Base interactions energy: -1454.069 where: short stacking energy: -639.408 Base-Backbone interact. energy: -4.828 local terms energy: -723.000941 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -135.990 flat angles C4'-P-C4' energy: -149.754 flat angles P-C4'-P energy: -102.869 tors. eta vs tors. theta energy: -197.591 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2032.182638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.182638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.643443 (E_RNA) where: Base-Base interactions energy: -1385.907 where: short stacking energy: -548.586 Base-Backbone interact. energy: -2.693 local terms energy: -646.043172 where: bonds (distance) C4'-P energy: -137.155 bonds (distance) P-C4' energy: -114.908 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -100.689 tors. eta vs tors. theta energy: -151.032 Dist. restrs. and SS energy: 2.461 (S_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: 158 Temperature: 1.100000 Total energy: -1940.999171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.999171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.900075 (E_RNA) where: Base-Base interactions energy: -1310.815 where: short stacking energy: -550.021 Base-Backbone interact. energy: -1.645 local terms energy: -630.440932 where: bonds (distance) C4'-P energy: -126.331 bonds (distance) P-C4' energy: -119.980 flat angles C4'-P-C4' energy: -144.345 flat angles P-C4'-P energy: -83.220 tors. eta vs tors. theta energy: -156.564 Dist. restrs. and SS energy: 1.901 (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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1778.317426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.317426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.940381 (E_RNA) where: Base-Base interactions energy: -1191.917 where: short stacking energy: -498.215 Base-Backbone interact. energy: 3.182 local terms energy: -598.205601 where: bonds (distance) C4'-P energy: -94.864 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -141.591 flat angles P-C4'-P energy: -96.156 tors. eta vs tors. theta energy: -133.859 Dist. restrs. and SS energy: 8.623 (S_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: 158 Temperature: 1.200000 Total energy: -1579.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.325646 (E_RNA) where: Base-Base interactions energy: -1037.516 where: short stacking energy: -460.000 Base-Backbone interact. energy: -4.138 local terms energy: -539.671709 where: bonds (distance) C4'-P energy: -129.917 bonds (distance) P-C4' energy: -113.730 flat angles C4'-P-C4' energy: -114.460 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -122.531 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1593.359527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.359527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.075273 (E_RNA) where: Base-Base interactions energy: -1064.828 where: short stacking energy: -450.502 Base-Backbone interact. energy: 2.966 local terms energy: -533.212621 where: bonds (distance) C4'-P energy: -114.050 bonds (distance) P-C4' energy: -101.586 flat angles C4'-P-C4' energy: -141.347 flat angles P-C4'-P energy: -69.670 tors. eta vs tors. theta energy: -106.559 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1382.600899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.600899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.594247 (E_RNA) where: Base-Base interactions energy: -881.847 where: short stacking energy: -369.258 Base-Backbone interact. energy: -2.371 local terms energy: -504.376862 where: bonds (distance) C4'-P energy: -109.264 bonds (distance) P-C4' energy: -119.643 flat angles C4'-P-C4' energy: -128.470 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -89.890 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1318.226799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.226799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.545325 (E_RNA) where: Base-Base interactions energy: -859.663 where: short stacking energy: -330.731 Base-Backbone interact. energy: -1.528 local terms energy: -468.353668 where: bonds (distance) C4'-P energy: -104.934 bonds (distance) P-C4' energy: -111.984 flat angles C4'-P-C4' energy: -123.565 flat angles P-C4'-P energy: -66.807 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 11.319 (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: 159 Temperature: 0.900000 Total energy: -2369.645470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.645470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.656223 (E_RNA) where: Base-Base interactions energy: -1618.416 where: short stacking energy: -710.669 Base-Backbone interact. energy: -5.218 local terms energy: -750.022286 where: bonds (distance) C4'-P energy: -135.552 bonds (distance) P-C4' energy: -134.663 flat angles C4'-P-C4' energy: -156.445 flat angles P-C4'-P energy: -106.273 tors. eta vs tors. theta energy: -217.090 Dist. restrs. and SS energy: 4.011 (S_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: 159 Temperature: 0.950000 Total energy: -2282.261011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.261011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.030397 (E_RNA) where: Base-Base interactions energy: -1553.979 where: short stacking energy: -663.582 Base-Backbone interact. energy: -1.984 local terms energy: -727.067680 where: bonds (distance) C4'-P energy: -123.207 bonds (distance) P-C4' energy: -124.751 flat angles C4'-P-C4' energy: -156.865 flat angles P-C4'-P energy: -109.754 tors. eta vs tors. theta energy: -212.490 Dist. restrs. and SS energy: 0.769 (S_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: 159 Temperature: 1.000000 Total energy: -2128.773765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.773765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.824950 (E_RNA) where: Base-Base interactions energy: -1409.914 where: short stacking energy: -608.039 Base-Backbone interact. energy: -3.677 local terms energy: -717.233799 where: bonds (distance) C4'-P energy: -137.334 bonds (distance) P-C4' energy: -145.166 flat angles C4'-P-C4' energy: -152.368 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -184.438 Dist. restrs. and SS energy: 2.051 (S_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: -2034.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.616648 (E_RNA) where: Base-Base interactions energy: -1359.129 where: short stacking energy: -579.878 Base-Backbone interact. energy: -6.981 local terms energy: -668.507171 where: bonds (distance) C4'-P energy: -131.211 bonds (distance) P-C4' energy: -126.830 flat angles C4'-P-C4' energy: -147.301 flat angles P-C4'-P energy: -98.419 tors. eta vs tors. theta energy: -164.747 Dist. restrs. and SS energy: 0.548 (S_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: 159 Temperature: 1.100000 Total energy: -1901.213277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.213277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.116205 (E_RNA) where: Base-Base interactions energy: -1312.093 where: short stacking energy: -530.893 Base-Backbone interact. energy: 0.806 local terms energy: -592.828920 where: bonds (distance) C4'-P energy: -121.240 bonds (distance) P-C4' energy: -120.179 flat angles C4'-P-C4' energy: -120.537 flat angles P-C4'-P energy: -92.313 tors. eta vs tors. theta energy: -138.561 Dist. restrs. and SS energy: 2.903 (S_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: -1804.077334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.077334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.838343 (E_RNA) where: Base-Base interactions energy: -1193.186 where: short stacking energy: -488.417 Base-Backbone interact. energy: -1.745 local terms energy: -610.907850 where: bonds (distance) C4'-P energy: -109.233 bonds (distance) P-C4' energy: -133.197 flat angles C4'-P-C4' energy: -136.321 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -146.952 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1603.169249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.169249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.447335 (E_RNA) where: Base-Base interactions energy: -1050.858 where: short stacking energy: -449.953 Base-Backbone interact. energy: -1.402 local terms energy: -553.187942 where: bonds (distance) C4'-P energy: -113.451 bonds (distance) P-C4' energy: -138.460 flat angles C4'-P-C4' energy: -108.852 flat angles P-C4'-P energy: -78.377 tors. eta vs tors. theta energy: -114.047 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1561.450639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.450639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.734885 (E_RNA) where: Base-Base interactions energy: -1012.774 where: short stacking energy: -448.267 Base-Backbone interact. energy: 0.948 local terms energy: -551.908573 where: bonds (distance) C4'-P energy: -113.197 bonds (distance) P-C4' energy: -115.652 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -89.347 tors. eta vs tors. theta energy: -112.424 Dist. restrs. and SS energy: 2.284 (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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1419.111950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.111950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.743067 (E_RNA) where: Base-Base interactions energy: -958.469 where: short stacking energy: -418.736 Base-Backbone interact. energy: 3.920 local terms energy: -476.194614 where: bonds (distance) C4'-P energy: -107.243 bonds (distance) P-C4' energy: -93.719 flat angles C4'-P-C4' energy: -111.471 flat angles P-C4'-P energy: -68.790 tors. eta vs tors. theta energy: -94.972 Dist. restrs. and SS energy: 11.631 (S_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: 159 Temperature: 1.350000 Total energy: -1348.315624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.315624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.562999 (E_RNA) where: Base-Base interactions energy: -893.699 where: short stacking energy: -383.669 Base-Backbone interact. energy: -2.815 local terms energy: -462.048775 where: bonds (distance) C4'-P energy: -96.425 bonds (distance) P-C4' energy: -111.504 flat angles C4'-P-C4' energy: -102.277 flat angles P-C4'-P energy: -73.946 tors. eta vs tors. theta energy: -77.897 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2395.525350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.525350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.598015 (E_RNA) where: Base-Base interactions energy: -1642.273 where: short stacking energy: -732.458 Base-Backbone interact. energy: -2.499 local terms energy: -754.825717 where: bonds (distance) C4'-P energy: -138.070 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -153.322 flat angles P-C4'-P energy: -100.206 tors. eta vs tors. theta energy: -228.339 Dist. restrs. and SS energy: 4.073 (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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2286.700896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.700896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.463421 (E_RNA) where: Base-Base interactions energy: -1548.706 where: short stacking energy: -648.576 Base-Backbone interact. energy: -0.678 local terms energy: -738.079679 where: bonds (distance) C4'-P energy: -140.392 bonds (distance) P-C4' energy: -126.029 flat angles C4'-P-C4' energy: -150.975 flat angles P-C4'-P energy: -117.916 tors. eta vs tors. theta energy: -202.767 Dist. restrs. and SS energy: 0.763 (S_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: 160 Temperature: 1.000000 Total energy: -2155.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.110099 (E_RNA) where: Base-Base interactions energy: -1437.762 where: short stacking energy: -634.267 Base-Backbone interact. energy: -0.228 local terms energy: -720.120666 where: bonds (distance) C4'-P energy: -144.979 bonds (distance) P-C4' energy: -138.980 flat angles C4'-P-C4' energy: -144.471 flat angles P-C4'-P energy: -92.855 tors. eta vs tors. theta energy: -198.836 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: 160 Temperature: 1.050000 Total energy: -2016.745730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.745730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.714525 (E_RNA) where: Base-Base interactions energy: -1342.152 where: short stacking energy: -557.951 Base-Backbone interact. energy: 1.445 local terms energy: -677.007408 where: bonds (distance) C4'-P energy: -134.447 bonds (distance) P-C4' energy: -142.281 flat angles C4'-P-C4' energy: -146.618 flat angles P-C4'-P energy: -90.364 tors. eta vs tors. theta energy: -163.297 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1901.914605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.914605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.310941 (E_RNA) where: Base-Base interactions energy: -1256.367 where: short stacking energy: -523.394 Base-Backbone interact. energy: -0.912 local terms energy: -647.032223 where: bonds (distance) C4'-P energy: -127.317 bonds (distance) P-C4' energy: -124.601 flat angles C4'-P-C4' energy: -147.032 flat angles P-C4'-P energy: -95.779 tors. eta vs tors. theta energy: -152.304 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1740.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.095227 (E_RNA) where: Base-Base interactions energy: -1153.771 where: short stacking energy: -516.833 Base-Backbone interact. energy: 10.832 local terms energy: -601.156147 where: bonds (distance) C4'-P energy: -120.175 bonds (distance) P-C4' energy: -131.370 flat angles C4'-P-C4' energy: -108.491 flat angles P-C4'-P energy: -84.762 tors. eta vs tors. theta energy: -156.358 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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1585.166164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.166164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.545330 (E_RNA) where: Base-Base interactions energy: -1057.169 where: short stacking energy: -458.787 Base-Backbone interact. energy: -2.402 local terms energy: -527.974625 where: bonds (distance) C4'-P energy: -115.248 bonds (distance) P-C4' energy: -82.433 flat angles C4'-P-C4' energy: -126.830 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -120.490 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1555.588798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.588798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.569084 (E_RNA) where: Base-Base interactions energy: -1049.080 where: short stacking energy: -439.455 Base-Backbone interact. energy: -0.769 local terms energy: -511.720821 where: bonds (distance) C4'-P energy: -109.807 bonds (distance) P-C4' energy: -114.870 flat angles C4'-P-C4' energy: -124.115 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -107.081 Dist. restrs. and SS energy: 5.980 (S_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: 160 Temperature: 1.300000 Total energy: -1413.512098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.512098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.886347 (E_RNA) where: Base-Base interactions energy: -921.175 where: short stacking energy: -371.978 Base-Backbone interact. energy: -2.495 local terms energy: -498.217014 where: bonds (distance) C4'-P energy: -119.210 bonds (distance) P-C4' energy: -108.696 flat angles C4'-P-C4' energy: -99.995 flat angles P-C4'-P energy: -76.956 tors. eta vs tors. theta energy: -93.361 Dist. restrs. and SS energy: 8.374 (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: 160 Temperature: 1.350000 Total energy: -1327.319883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.319883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.095478 (E_RNA) where: Base-Base interactions energy: -870.624 where: short stacking energy: -375.440 Base-Backbone interact. energy: -1.689 local terms energy: -464.782121 where: bonds (distance) C4'-P energy: -118.079 bonds (distance) P-C4' energy: -100.772 flat angles C4'-P-C4' energy: -116.617 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: 9.776 (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: 161 Temperature: 0.900000 Total energy: -2431.244189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.244189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.589652 (E_RNA) where: Base-Base interactions energy: -1654.007 where: short stacking energy: -734.482 Base-Backbone interact. energy: -4.377 local terms energy: -777.206374 where: bonds (distance) C4'-P energy: -134.950 bonds (distance) P-C4' energy: -132.724 flat angles C4'-P-C4' energy: -161.349 flat angles P-C4'-P energy: -114.645 tors. eta vs tors. theta energy: -233.539 Dist. restrs. and SS energy: 4.345 (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: 161 Temperature: 0.950000 Total energy: -2270.129134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.129134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.177667 (E_RNA) where: Base-Base interactions energy: -1516.776 where: short stacking energy: -644.961 Base-Backbone interact. energy: -4.843 local terms energy: -749.558020 where: bonds (distance) C4'-P energy: -128.969 bonds (distance) P-C4' energy: -150.452 flat angles C4'-P-C4' energy: -154.558 flat angles P-C4'-P energy: -116.051 tors. eta vs tors. theta energy: -199.528 Dist. restrs. and SS energy: 1.049 (S_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: 161 Temperature: 1.000000 Total energy: -2180.999914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.983779 (E_RNA) where: Base-Base interactions energy: -1484.274 where: short stacking energy: -650.046 Base-Backbone interact. energy: -3.245 local terms energy: -698.464754 where: bonds (distance) C4'-P energy: -136.618 bonds (distance) P-C4' energy: -125.076 flat angles C4'-P-C4' energy: -153.745 flat angles P-C4'-P energy: -91.829 tors. eta vs tors. theta energy: -191.197 Dist. restrs. and SS energy: 4.984 (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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2007.376959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.376959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.760647 (E_RNA) where: Base-Base interactions energy: -1361.832 where: short stacking energy: -595.526 Base-Backbone interact. energy: -1.952 local terms energy: -645.976685 where: bonds (distance) C4'-P energy: -98.773 bonds (distance) P-C4' energy: -135.495 flat angles C4'-P-C4' energy: -141.938 flat angles P-C4'-P energy: -93.803 tors. eta vs tors. theta energy: -175.967 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1845.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.388845 (E_RNA) where: Base-Base interactions energy: -1247.388 where: short stacking energy: -533.188 Base-Backbone interact. energy: -4.609 local terms energy: -597.392106 where: bonds (distance) C4'-P energy: -118.325 bonds (distance) P-C4' energy: -133.843 flat angles C4'-P-C4' energy: -133.928 flat angles P-C4'-P energy: -77.523 tors. eta vs tors. theta energy: -133.774 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1736.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.315383 (E_RNA) where: Base-Base interactions energy: -1121.624 where: short stacking energy: -501.988 Base-Backbone interact. energy: 0.198 local terms energy: -623.889661 where: bonds (distance) C4'-P energy: -122.959 bonds (distance) P-C4' energy: -122.869 flat angles C4'-P-C4' energy: -138.087 flat angles P-C4'-P energy: -97.742 tors. eta vs tors. theta energy: -142.233 Dist. restrs. and SS energy: 8.742 (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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1567.677013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.677013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.984592 (E_RNA) where: Base-Base interactions energy: -1002.695 where: short stacking energy: -425.540 Base-Backbone interact. energy: 3.734 local terms energy: -572.023591 where: bonds (distance) C4'-P energy: -114.541 bonds (distance) P-C4' energy: -124.695 flat angles C4'-P-C4' energy: -126.194 flat angles P-C4'-P energy: -92.134 tors. eta vs tors. theta energy: -114.460 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1499.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.599373 (E_RNA) where: Base-Base interactions energy: -968.299 where: short stacking energy: -376.710 Base-Backbone interact. energy: 2.347 local terms energy: -535.647844 where: bonds (distance) C4'-P energy: -108.801 bonds (distance) P-C4' energy: -118.833 flat angles C4'-P-C4' energy: -126.674 flat angles P-C4'-P energy: -85.457 tors. eta vs tors. theta energy: -95.882 Dist. restrs. and SS energy: 2.197 (S_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: 161 Temperature: 1.300000 Total energy: -1324.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.409898 (E_RNA) where: Base-Base interactions energy: -839.490 where: short stacking energy: -351.538 Base-Backbone interact. energy: -2.368 local terms energy: -490.551382 where: bonds (distance) C4'-P energy: -111.619 bonds (distance) P-C4' energy: -121.649 flat angles C4'-P-C4' energy: -111.053 flat angles P-C4'-P energy: -73.211 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: 8.391 (S_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: 161 Temperature: 1.350000 Total energy: -1346.756280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.756280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.262344 (E_RNA) where: Base-Base interactions energy: -885.218 where: short stacking energy: -356.295 Base-Backbone interact. energy: -1.392 local terms energy: -475.652104 where: bonds (distance) C4'-P energy: -101.533 bonds (distance) P-C4' energy: -116.756 flat angles C4'-P-C4' energy: -131.411 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 15.506 (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: 162 Temperature: 0.900000 Total energy: -2409.694212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.694212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.729047 (E_RNA) where: Base-Base interactions energy: -1649.075 where: short stacking energy: -725.159 Base-Backbone interact. energy: -0.800 local terms energy: -763.854124 where: bonds (distance) C4'-P energy: -113.350 bonds (distance) P-C4' energy: -149.933 flat angles C4'-P-C4' energy: -164.320 flat angles P-C4'-P energy: -101.990 tors. eta vs tors. theta energy: -234.261 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2232.401756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.401756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.340072 (E_RNA) where: Base-Base interactions energy: -1502.379 where: short stacking energy: -635.213 Base-Backbone interact. energy: -6.492 local terms energy: -724.469481 where: bonds (distance) C4'-P energy: -138.955 bonds (distance) P-C4' energy: -135.816 flat angles C4'-P-C4' energy: -158.952 flat angles P-C4'-P energy: -102.239 tors. eta vs tors. theta energy: -188.508 Dist. restrs. and SS energy: 0.938 (S_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: 162 Temperature: 1.000000 Total energy: -2115.934087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.934087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.228417 (E_RNA) where: Base-Base interactions energy: -1426.008 where: short stacking energy: -616.915 Base-Backbone interact. energy: -3.307 local terms energy: -689.914043 where: bonds (distance) C4'-P energy: -140.041 bonds (distance) P-C4' energy: -138.819 flat angles C4'-P-C4' energy: -141.453 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -184.235 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2032.761682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.761682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.932782 (E_RNA) where: Base-Base interactions energy: -1370.183 where: short stacking energy: -583.574 Base-Backbone interact. energy: -0.070 local terms energy: -663.680178 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -129.350 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -93.478 tors. eta vs tors. theta energy: -181.324 Dist. restrs. and SS energy: 1.171 (S_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: 162 Temperature: 1.100000 Total energy: -1840.127430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.127430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.873467 (E_RNA) where: Base-Base interactions energy: -1242.961 where: short stacking energy: -491.687 Base-Backbone interact. energy: -2.576 local terms energy: -597.336867 where: bonds (distance) C4'-P energy: -137.318 bonds (distance) P-C4' energy: -128.001 flat angles C4'-P-C4' energy: -123.927 flat angles P-C4'-P energy: -76.566 tors. eta vs tors. theta energy: -131.525 Dist. restrs. and SS energy: 2.746 (S_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: -1786.967272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.967272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.691123 (E_RNA) where: Base-Base interactions energy: -1212.541 where: short stacking energy: -525.638 Base-Backbone interact. energy: -0.308 local terms energy: -587.842942 where: bonds (distance) C4'-P energy: -104.699 bonds (distance) P-C4' energy: -130.089 flat angles C4'-P-C4' energy: -117.804 flat angles P-C4'-P energy: -79.330 tors. eta vs tors. theta energy: -155.920 Dist. restrs. and SS energy: 13.724 (S_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: 162 Temperature: 1.200000 Total energy: -1595.984664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.358099 (E_RNA) where: Base-Base interactions energy: -1046.165 where: short stacking energy: -445.694 Base-Backbone interact. energy: -2.608 local terms energy: -549.584467 where: bonds (distance) C4'-P energy: -114.027 bonds (distance) P-C4' energy: -124.151 flat angles C4'-P-C4' energy: -133.165 flat angles P-C4'-P energy: -76.772 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: 2.373 (S_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: 162 Temperature: 1.250000 Total energy: -1526.349160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.349160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.677982 (E_RNA) where: Base-Base interactions energy: -1022.007 where: short stacking energy: -431.983 Base-Backbone interact. energy: -0.682 local terms energy: -510.989155 where: bonds (distance) C4'-P energy: -121.851 bonds (distance) P-C4' energy: -121.894 flat angles C4'-P-C4' energy: -105.948 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: 7.329 (S_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: 162 Temperature: 1.300000 Total energy: -1366.671646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.671646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.135259 (E_RNA) where: Base-Base interactions energy: -848.864 where: short stacking energy: -373.317 Base-Backbone interact. energy: -0.176 local terms energy: -532.094610 where: bonds (distance) C4'-P energy: -113.026 bonds (distance) P-C4' energy: -131.174 flat angles C4'-P-C4' energy: -112.987 flat angles P-C4'-P energy: -88.809 tors. eta vs tors. theta energy: -86.099 Dist. restrs. and SS energy: 14.464 (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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1348.570121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.570121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.335924 (E_RNA) where: Base-Base interactions energy: -876.565 where: short stacking energy: -373.542 Base-Backbone interact. energy: -0.788 local terms energy: -482.983202 where: bonds (distance) C4'-P energy: -104.785 bonds (distance) P-C4' energy: -113.302 flat angles C4'-P-C4' energy: -107.246 flat angles P-C4'-P energy: -69.889 tors. eta vs tors. theta energy: -87.761 Dist. restrs. and SS energy: 11.766 (S_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: -2413.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.911219 (E_RNA) where: Base-Base interactions energy: -1617.998 where: short stacking energy: -730.793 Base-Backbone interact. energy: -1.542 local terms energy: -796.371220 where: bonds (distance) C4'-P energy: -141.196 bonds (distance) P-C4' energy: -130.911 flat angles C4'-P-C4' energy: -166.916 flat angles P-C4'-P energy: -107.621 tors. eta vs tors. theta energy: -249.727 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2284.373338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.373338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.665094 (E_RNA) where: Base-Base interactions energy: -1550.157 where: short stacking energy: -642.660 Base-Backbone interact. energy: -4.727 local terms energy: -730.781079 where: bonds (distance) C4'-P energy: -130.908 bonds (distance) P-C4' energy: -144.312 flat angles C4'-P-C4' energy: -159.272 flat angles P-C4'-P energy: -88.759 tors. eta vs tors. theta energy: -207.529 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2205.766741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.766741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.880073 (E_RNA) where: Base-Base interactions energy: -1506.762 where: short stacking energy: -639.776 Base-Backbone interact. energy: 0.490 local terms energy: -701.608720 where: bonds (distance) C4'-P energy: -138.357 bonds (distance) P-C4' energy: -123.856 flat angles C4'-P-C4' energy: -151.126 flat angles P-C4'-P energy: -90.505 tors. eta vs tors. theta energy: -197.764 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2039.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.856707 (E_RNA) where: Base-Base interactions energy: -1382.821 where: short stacking energy: -621.748 Base-Backbone interact. energy: 7.801 local terms energy: -665.836855 where: bonds (distance) C4'-P energy: -120.142 bonds (distance) P-C4' energy: -117.330 flat angles C4'-P-C4' energy: -157.307 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -173.446 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1830.328029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.328029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.963032 (E_RNA) where: Base-Base interactions energy: -1223.760 where: short stacking energy: -520.871 Base-Backbone interact. energy: -2.012 local terms energy: -608.191083 where: bonds (distance) C4'-P energy: -107.926 bonds (distance) P-C4' energy: -124.165 flat angles C4'-P-C4' energy: -134.750 flat angles P-C4'-P energy: -101.866 tors. eta vs tors. theta energy: -139.484 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1737.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.148100 (E_RNA) where: Base-Base interactions energy: -1166.670 where: short stacking energy: -502.239 Base-Backbone interact. energy: -0.839 local terms energy: -586.639827 where: bonds (distance) C4'-P energy: -107.415 bonds (distance) P-C4' energy: -122.493 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -90.194 tors. eta vs tors. theta energy: -136.615 Dist. restrs. and SS energy: 16.834 (S_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: 163 Temperature: 1.200000 Total energy: -1594.058467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.058467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.325955 (E_RNA) where: Base-Base interactions energy: -1047.798 where: short stacking energy: -452.248 Base-Backbone interact. energy: -1.824 local terms energy: -545.703930 where: bonds (distance) C4'-P energy: -111.806 bonds (distance) P-C4' energy: -129.598 flat angles C4'-P-C4' energy: -127.862 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -107.401 Dist. restrs. and SS energy: 1.267 (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: 163 Temperature: 1.250000 Total energy: -1366.276180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.276180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.338380 (E_RNA) where: Base-Base interactions energy: -847.860 where: short stacking energy: -362.844 Base-Backbone interact. energy: -0.194 local terms energy: -529.284597 where: bonds (distance) C4'-P energy: -120.571 bonds (distance) P-C4' energy: -129.712 flat angles C4'-P-C4' energy: -113.368 flat angles P-C4'-P energy: -96.308 tors. eta vs tors. theta energy: -69.326 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1450.391570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.391570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.113941 (E_RNA) where: Base-Base interactions energy: -937.467 where: short stacking energy: -405.859 Base-Backbone interact. energy: 1.659 local terms energy: -519.306504 where: bonds (distance) C4'-P energy: -109.316 bonds (distance) P-C4' energy: -122.616 flat angles C4'-P-C4' energy: -124.438 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -91.914 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1328.948220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.948220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.958640 (E_RNA) where: Base-Base interactions energy: -893.117 where: short stacking energy: -384.658 Base-Backbone interact. energy: 1.627 local terms energy: -446.468698 where: bonds (distance) C4'-P energy: -100.832 bonds (distance) P-C4' energy: -105.125 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -70.318 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 9.010 (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: 164 Temperature: 0.900000 Total energy: -2424.113535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.113535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.809050 (E_RNA) where: Base-Base interactions energy: -1647.431 where: short stacking energy: -726.524 Base-Backbone interact. energy: -0.714 local terms energy: -780.664312 where: bonds (distance) C4'-P energy: -123.743 bonds (distance) P-C4' energy: -144.471 flat angles C4'-P-C4' energy: -169.565 flat angles P-C4'-P energy: -107.013 tors. eta vs tors. theta energy: -235.872 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2272.274390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.274390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.620099 (E_RNA) where: Base-Base interactions energy: -1552.219 where: short stacking energy: -644.955 Base-Backbone interact. energy: 0.076 local terms energy: -721.477066 where: bonds (distance) C4'-P energy: -148.682 bonds (distance) P-C4' energy: -120.812 flat angles C4'-P-C4' energy: -148.933 flat angles P-C4'-P energy: -97.870 tors. eta vs tors. theta energy: -205.181 Dist. restrs. and SS energy: 1.346 (S_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: 164 Temperature: 1.000000 Total energy: -2177.636726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.636726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.965763 (E_RNA) where: Base-Base interactions energy: -1461.257 where: short stacking energy: -634.593 Base-Backbone interact. energy: 2.684 local terms energy: -720.392492 where: bonds (distance) C4'-P energy: -140.931 bonds (distance) P-C4' energy: -120.928 flat angles C4'-P-C4' energy: -160.428 flat angles P-C4'-P energy: -106.047 tors. eta vs tors. theta energy: -192.058 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2048.408237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.408237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.803091 (E_RNA) where: Base-Base interactions energy: -1384.923 where: short stacking energy: -593.013 Base-Backbone interact. energy: -1.067 local terms energy: -664.813765 where: bonds (distance) C4'-P energy: -119.056 bonds (distance) P-C4' energy: -127.502 flat angles C4'-P-C4' energy: -143.845 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -179.996 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: 164 Temperature: 1.100000 Total energy: -1810.089301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.089301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.114930 (E_RNA) where: Base-Base interactions energy: -1221.420 where: short stacking energy: -500.100 Base-Backbone interact. energy: 3.399 local terms energy: -597.093907 where: bonds (distance) C4'-P energy: -113.469 bonds (distance) P-C4' energy: -123.736 flat angles C4'-P-C4' energy: -135.449 flat angles P-C4'-P energy: -92.794 tors. eta vs tors. theta energy: -131.646 Dist. restrs. and SS energy: 5.026 (S_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: -1728.627790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.627790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.459876 (E_RNA) where: Base-Base interactions energy: -1149.159 where: short stacking energy: -489.689 Base-Backbone interact. energy: 1.610 local terms energy: -598.911058 where: bonds (distance) C4'-P energy: -113.353 bonds (distance) P-C4' energy: -140.590 flat angles C4'-P-C4' energy: -117.062 flat angles P-C4'-P energy: -84.151 tors. eta vs tors. theta energy: -143.756 Dist. restrs. and SS energy: 17.832 (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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1598.522612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.522612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.483730 (E_RNA) where: Base-Base interactions energy: -1062.388 where: short stacking energy: -444.111 Base-Backbone interact. energy: -1.797 local terms energy: -537.299009 where: bonds (distance) C4'-P energy: -125.093 bonds (distance) P-C4' energy: -128.237 flat angles C4'-P-C4' energy: -112.586 flat angles P-C4'-P energy: -66.755 tors. eta vs tors. theta energy: -104.628 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1363.393866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.393866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.945983 (E_RNA) where: Base-Base interactions energy: -875.444 where: short stacking energy: -376.643 Base-Backbone interact. energy: 4.692 local terms energy: -500.194542 where: bonds (distance) C4'-P energy: -104.439 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -120.783 flat angles P-C4'-P energy: -71.732 tors. eta vs tors. theta energy: -75.946 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1404.613882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.613882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.032004 (E_RNA) where: Base-Base interactions energy: -920.313 where: short stacking energy: -397.232 Base-Backbone interact. energy: -2.718 local terms energy: -488.001293 where: bonds (distance) C4'-P energy: -100.541 bonds (distance) P-C4' energy: -108.716 flat angles C4'-P-C4' energy: -119.245 flat angles P-C4'-P energy: -76.667 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: 6.418 (S_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: 164 Temperature: 1.350000 Total energy: -1330.531062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.531062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.983668 (E_RNA) where: Base-Base interactions energy: -871.407 where: short stacking energy: -392.981 Base-Backbone interact. energy: -1.344 local terms energy: -471.232360 where: bonds (distance) C4'-P energy: -92.435 bonds (distance) P-C4' energy: -127.705 flat angles C4'-P-C4' energy: -116.500 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: 13.453 (S_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: -2411.366970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.366970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.362235 (E_RNA) where: Base-Base interactions energy: -1615.857 where: short stacking energy: -721.619 Base-Backbone interact. energy: -5.353 local terms energy: -795.151719 where: bonds (distance) C4'-P energy: -135.520 bonds (distance) P-C4' energy: -144.281 flat angles C4'-P-C4' energy: -162.486 flat angles P-C4'-P energy: -120.801 tors. eta vs tors. theta energy: -232.064 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2303.867108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.867108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.145825 (E_RNA) where: Base-Base interactions energy: -1549.845 where: short stacking energy: -652.458 Base-Backbone interact. energy: -6.728 local terms energy: -748.573261 where: bonds (distance) C4'-P energy: -134.458 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -159.531 flat angles P-C4'-P energy: -103.970 tors. eta vs tors. theta energy: -208.448 Dist. restrs. and SS energy: 1.279 (S_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: 165 Temperature: 1.000000 Total energy: -2167.648466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.648466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.677038 (E_RNA) where: Base-Base interactions energy: -1465.704 where: short stacking energy: -623.766 Base-Backbone interact. energy: -4.674 local terms energy: -699.298673 where: bonds (distance) C4'-P energy: -127.140 bonds (distance) P-C4' energy: -133.779 flat angles C4'-P-C4' energy: -150.106 flat angles P-C4'-P energy: -94.185 tors. eta vs tors. theta energy: -194.088 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1994.943400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.943400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.049580 (E_RNA) where: Base-Base interactions energy: -1355.206 where: short stacking energy: -578.528 Base-Backbone interact. energy: 0.535 local terms energy: -641.379253 where: bonds (distance) C4'-P energy: -115.275 bonds (distance) P-C4' energy: -134.846 flat angles C4'-P-C4' energy: -131.169 flat angles P-C4'-P energy: -93.378 tors. eta vs tors. theta energy: -166.711 Dist. restrs. and SS energy: 1.106 (S_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: 165 Temperature: 1.100000 Total energy: -1876.486401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.486401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.399554 (E_RNA) where: Base-Base interactions energy: -1258.468 where: short stacking energy: -552.527 Base-Backbone interact. energy: -2.571 local terms energy: -624.361098 where: bonds (distance) C4'-P energy: -140.313 bonds (distance) P-C4' energy: -120.396 flat angles C4'-P-C4' energy: -126.637 flat angles P-C4'-P energy: -90.483 tors. eta vs tors. theta energy: -146.532 Dist. restrs. and SS energy: 8.913 (S_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: -1746.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.808261 (E_RNA) where: Base-Base interactions energy: -1172.930 where: short stacking energy: -517.552 Base-Backbone interact. energy: -0.126 local terms energy: -594.752566 where: bonds (distance) C4'-P energy: -111.551 bonds (distance) P-C4' energy: -136.807 flat angles C4'-P-C4' energy: -121.812 flat angles P-C4'-P energy: -83.667 tors. eta vs tors. theta energy: -140.916 Dist. restrs. and SS energy: 20.867 (S_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: 165 Temperature: 1.200000 Total energy: -1630.299655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.299655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.971013 (E_RNA) where: Base-Base interactions energy: -1095.519 where: short stacking energy: -464.614 Base-Backbone interact. energy: 0.664 local terms energy: -537.115887 where: bonds (distance) C4'-P energy: -119.018 bonds (distance) P-C4' energy: -107.398 flat angles C4'-P-C4' energy: -127.424 flat angles P-C4'-P energy: -71.204 tors. eta vs tors. theta energy: -112.073 Dist. restrs. and SS energy: 1.671 (S_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: 165 Temperature: 1.250000 Total energy: -1435.634892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.634892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.988928 (E_RNA) where: Base-Base interactions energy: -928.792 where: short stacking energy: -379.503 Base-Backbone interact. energy: 1.113 local terms energy: -517.310007 where: bonds (distance) C4'-P energy: -125.255 bonds (distance) P-C4' energy: -110.915 flat angles C4'-P-C4' energy: -127.591 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -83.991 Dist. restrs. and SS energy: 9.354 (S_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: 165 Temperature: 1.300000 Total energy: -1482.305901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.305901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.481585 (E_RNA) where: Base-Base interactions energy: -964.164 where: short stacking energy: -378.895 Base-Backbone interact. energy: 0.456 local terms energy: -524.774491 where: bonds (distance) C4'-P energy: -117.052 bonds (distance) P-C4' energy: -122.104 flat angles C4'-P-C4' energy: -133.904 flat angles P-C4'-P energy: -63.271 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: 6.176 (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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1320.175936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.175936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.763134 (E_RNA) where: Base-Base interactions energy: -873.163 where: short stacking energy: -345.909 Base-Backbone interact. energy: -0.197 local terms energy: -452.403402 where: bonds (distance) C4'-P energy: -124.990 bonds (distance) P-C4' energy: -95.488 flat angles C4'-P-C4' energy: -96.158 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -83.339 Dist. restrs. and SS energy: 5.587 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2391.098091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.098091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.107741 (E_RNA) where: Base-Base interactions energy: -1601.822 where: short stacking energy: -737.228 Base-Backbone interact. energy: -3.660 local terms energy: -790.625639 where: bonds (distance) C4'-P energy: -139.952 bonds (distance) P-C4' energy: -138.519 flat angles C4'-P-C4' energy: -162.467 flat angles P-C4'-P energy: -119.513 tors. eta vs tors. theta energy: -230.175 Dist. restrs. and SS energy: 5.010 (S_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: -2256.374994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.108240 (E_RNA) where: Base-Base interactions energy: -1533.053 where: short stacking energy: -652.223 Base-Backbone interact. energy: -6.268 local terms energy: -721.787319 where: bonds (distance) C4'-P energy: -140.111 bonds (distance) P-C4' energy: -128.777 flat angles C4'-P-C4' energy: -152.927 flat angles P-C4'-P energy: -95.771 tors. eta vs tors. theta energy: -204.202 Dist. restrs. and SS energy: 4.733 (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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2135.205487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.205487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.050234 (E_RNA) where: Base-Base interactions energy: -1454.777 where: short stacking energy: -651.023 Base-Backbone interact. energy: 4.242 local terms energy: -686.515190 where: bonds (distance) C4'-P energy: -118.558 bonds (distance) P-C4' energy: -130.772 flat angles C4'-P-C4' energy: -155.776 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -202.273 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2001.568451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.568451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.543435 (E_RNA) where: Base-Base interactions energy: -1360.816 where: short stacking energy: -581.316 Base-Backbone interact. energy: 1.199 local terms energy: -642.925911 where: bonds (distance) C4'-P energy: -111.680 bonds (distance) P-C4' energy: -137.766 flat angles C4'-P-C4' energy: -136.472 flat angles P-C4'-P energy: -92.116 tors. eta vs tors. theta energy: -164.892 Dist. restrs. and SS energy: 0.975 (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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1860.718976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.718976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.444950 (E_RNA) where: Base-Base interactions energy: -1238.253 where: short stacking energy: -511.968 Base-Backbone interact. energy: -3.384 local terms energy: -621.808210 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -140.972 flat angles C4'-P-C4' energy: -136.479 flat angles P-C4'-P energy: -80.108 tors. eta vs tors. theta energy: -147.479 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1689.864481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.864481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.849075 (E_RNA) where: Base-Base interactions energy: -1136.829 where: short stacking energy: -475.096 Base-Backbone interact. energy: 0.495 local terms energy: -575.515554 where: bonds (distance) C4'-P energy: -113.537 bonds (distance) P-C4' energy: -116.174 flat angles C4'-P-C4' energy: -128.153 flat angles P-C4'-P energy: -83.764 tors. eta vs tors. theta energy: -133.887 Dist. restrs. and SS energy: 21.985 (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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1608.725541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.725541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.542229 (E_RNA) where: Base-Base interactions energy: -1018.887 where: short stacking energy: -464.526 Base-Backbone interact. energy: -3.701 local terms energy: -588.954192 where: bonds (distance) C4'-P energy: -122.637 bonds (distance) P-C4' energy: -132.060 flat angles C4'-P-C4' energy: -131.759 flat angles P-C4'-P energy: -92.772 tors. eta vs tors. theta energy: -109.726 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1492.469047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.469047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.469623 (E_RNA) where: Base-Base interactions energy: -1003.664 where: short stacking energy: -419.680 Base-Backbone interact. energy: -3.106 local terms energy: -489.699681 where: bonds (distance) C4'-P energy: -109.792 bonds (distance) P-C4' energy: -104.793 flat angles C4'-P-C4' energy: -99.405 flat angles P-C4'-P energy: -83.212 tors. eta vs tors. theta energy: -92.497 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1430.173253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.173253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.044629 (E_RNA) where: Base-Base interactions energy: -908.396 where: short stacking energy: -386.909 Base-Backbone interact. energy: -4.154 local terms energy: -525.494703 where: bonds (distance) C4'-P energy: -122.037 bonds (distance) P-C4' energy: -111.152 flat angles C4'-P-C4' energy: -109.691 flat angles P-C4'-P energy: -83.969 tors. eta vs tors. theta energy: -98.646 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1328.735480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.735480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.520804 (E_RNA) where: Base-Base interactions energy: -884.443 where: short stacking energy: -351.518 Base-Backbone interact. energy: 1.114 local terms energy: -455.191531 where: bonds (distance) C4'-P energy: -101.984 bonds (distance) P-C4' energy: -110.767 flat angles C4'-P-C4' energy: -104.504 flat angles P-C4'-P energy: -69.940 tors. eta vs tors. theta energy: -67.997 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2386.354052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.354052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.626424 (E_RNA) where: Base-Base interactions energy: -1615.414 where: short stacking energy: -720.610 Base-Backbone interact. energy: -7.124 local terms energy: -767.088991 where: bonds (distance) C4'-P energy: -133.223 bonds (distance) P-C4' energy: -146.745 flat angles C4'-P-C4' energy: -149.672 flat angles P-C4'-P energy: -112.261 tors. eta vs tors. theta energy: -225.188 Dist. restrs. and SS energy: 3.272 (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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2272.727941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.727941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.721767 (E_RNA) where: Base-Base interactions energy: -1550.555 where: short stacking energy: -632.924 Base-Backbone interact. energy: 0.697 local terms energy: -725.863257 where: bonds (distance) C4'-P energy: -134.389 bonds (distance) P-C4' energy: -127.988 flat angles C4'-P-C4' energy: -146.603 flat angles P-C4'-P energy: -109.236 tors. eta vs tors. theta energy: -207.647 Dist. restrs. and SS energy: 2.994 (S_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: 167 Temperature: 1.000000 Total energy: -2160.226308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.226308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.103549 (E_RNA) where: Base-Base interactions energy: -1440.043 where: short stacking energy: -647.161 Base-Backbone interact. energy: -0.000 local terms energy: -724.060071 where: bonds (distance) C4'-P energy: -134.310 bonds (distance) P-C4' energy: -141.100 flat angles C4'-P-C4' energy: -152.291 flat angles P-C4'-P energy: -106.414 tors. eta vs tors. theta energy: -189.945 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2039.242927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.242927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.872297 (E_RNA) where: Base-Base interactions energy: -1392.971 where: short stacking energy: -623.641 Base-Backbone interact. energy: -4.153 local terms energy: -642.747978 where: bonds (distance) C4'-P energy: -99.559 bonds (distance) P-C4' energy: -133.360 flat angles C4'-P-C4' energy: -144.700 flat angles P-C4'-P energy: -88.181 tors. eta vs tors. theta energy: -176.947 Dist. restrs. and SS energy: 0.629 (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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1912.316076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.316076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.565006 (E_RNA) where: Base-Base interactions energy: -1275.860 where: short stacking energy: -551.472 Base-Backbone interact. energy: -0.090 local terms energy: -638.615412 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -136.133 flat angles C4'-P-C4' energy: -134.876 flat angles P-C4'-P energy: -80.573 tors. eta vs tors. theta energy: -166.112 Dist. restrs. and SS energy: 2.249 (S_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: -1770.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.365289 (E_RNA) where: Base-Base interactions energy: -1193.035 where: short stacking energy: -497.130 Base-Backbone interact. energy: -1.590 local terms energy: -592.740114 where: bonds (distance) C4'-P energy: -135.062 bonds (distance) P-C4' energy: -109.721 flat angles C4'-P-C4' energy: -126.361 flat angles P-C4'-P energy: -83.685 tors. eta vs tors. theta energy: -137.910 Dist. restrs. and SS energy: 16.818 (S_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: 167 Temperature: 1.200000 Total energy: -1632.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.340472 (E_RNA) where: Base-Base interactions energy: -1067.795 where: short stacking energy: -467.123 Base-Backbone interact. energy: 3.887 local terms energy: -572.432209 where: bonds (distance) C4'-P energy: -115.439 bonds (distance) P-C4' energy: -128.328 flat angles C4'-P-C4' energy: -122.663 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -124.546 Dist. restrs. and SS energy: 3.994 (S_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: 167 Temperature: 1.250000 Total energy: -1480.763547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.763547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.443703 (E_RNA) where: Base-Base interactions energy: -961.510 where: short stacking energy: -401.291 Base-Backbone interact. energy: 0.276 local terms energy: -522.209721 where: bonds (distance) C4'-P energy: -91.401 bonds (distance) P-C4' energy: -117.671 flat angles C4'-P-C4' energy: -130.266 flat angles P-C4'-P energy: -90.064 tors. eta vs tors. theta energy: -92.807 Dist. restrs. and SS energy: 2.680 (S_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: 167 Temperature: 1.300000 Total energy: -1394.948724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.649902 (E_RNA) where: Base-Base interactions energy: -891.929 where: short stacking energy: -367.125 Base-Backbone interact. energy: -1.046 local terms energy: -509.674445 where: bonds (distance) C4'-P energy: -114.678 bonds (distance) P-C4' energy: -125.501 flat angles C4'-P-C4' energy: -107.068 flat angles P-C4'-P energy: -64.634 tors. eta vs tors. theta energy: -97.794 Dist. restrs. and SS energy: 7.701 (S_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: 167 Temperature: 1.350000 Total energy: -1256.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.294589 (E_RNA) where: Base-Base interactions energy: -834.208 where: short stacking energy: -348.015 Base-Backbone interact. energy: 4.013 local terms energy: -436.098919 where: bonds (distance) C4'-P energy: -89.847 bonds (distance) P-C4' energy: -116.877 flat angles C4'-P-C4' energy: -100.575 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -68.135 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2364.571648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.571648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.660223 (E_RNA) where: Base-Base interactions energy: -1607.410 where: short stacking energy: -703.804 Base-Backbone interact. energy: -3.632 local terms energy: -757.617875 where: bonds (distance) C4'-P energy: -128.119 bonds (distance) P-C4' energy: -144.359 flat angles C4'-P-C4' energy: -163.597 flat angles P-C4'-P energy: -100.428 tors. eta vs tors. theta energy: -221.115 Dist. restrs. and SS energy: 4.089 (S_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: 168 Temperature: 0.950000 Total energy: -2304.569287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.569287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.264786 (E_RNA) where: Base-Base interactions energy: -1559.000 where: short stacking energy: -666.215 Base-Backbone interact. energy: -6.689 local terms energy: -739.576023 where: bonds (distance) C4'-P energy: -127.070 bonds (distance) P-C4' energy: -156.288 flat angles C4'-P-C4' energy: -154.111 flat angles P-C4'-P energy: -99.334 tors. eta vs tors. theta energy: -202.773 Dist. restrs. and SS energy: 0.695 (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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2203.944029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.944029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.871028 (E_RNA) where: Base-Base interactions energy: -1485.197 where: short stacking energy: -651.345 Base-Backbone interact. energy: -0.036 local terms energy: -722.638485 where: bonds (distance) C4'-P energy: -133.069 bonds (distance) P-C4' energy: -136.502 flat angles C4'-P-C4' energy: -148.916 flat angles P-C4'-P energy: -91.902 tors. eta vs tors. theta energy: -212.250 Dist. restrs. and SS energy: 3.927 (S_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: -2033.631459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.150820 (E_RNA) where: Base-Base interactions energy: -1371.687 where: short stacking energy: -592.208 Base-Backbone interact. energy: -4.007 local terms energy: -659.456410 where: bonds (distance) C4'-P energy: -128.621 bonds (distance) P-C4' energy: -137.349 flat angles C4'-P-C4' energy: -143.903 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -172.864 Dist. restrs. and SS energy: 1.519 (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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1905.298102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.394460 (E_RNA) where: Base-Base interactions energy: -1265.854 where: short stacking energy: -538.181 Base-Backbone interact. energy: -5.233 local terms energy: -635.307074 where: bonds (distance) C4'-P energy: -112.142 bonds (distance) P-C4' energy: -134.096 flat angles C4'-P-C4' energy: -141.398 flat angles P-C4'-P energy: -96.947 tors. eta vs tors. theta energy: -150.724 Dist. restrs. and SS energy: 1.096 (S_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: -1750.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.318131 (E_RNA) where: Base-Base interactions energy: -1183.697 where: short stacking energy: -507.662 Base-Backbone interact. energy: -6.374 local terms energy: -572.247835 where: bonds (distance) C4'-P energy: -105.409 bonds (distance) P-C4' energy: -126.473 flat angles C4'-P-C4' energy: -132.368 flat angles P-C4'-P energy: -79.403 tors. eta vs tors. theta energy: -128.595 Dist. restrs. and SS energy: 11.810 (S_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: 168 Temperature: 1.200000 Total energy: -1626.986161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.986161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.073828 (E_RNA) where: Base-Base interactions energy: -1076.012 where: short stacking energy: -480.904 Base-Backbone interact. energy: -3.895 local terms energy: -549.166466 where: bonds (distance) C4'-P energy: -116.908 bonds (distance) P-C4' energy: -125.024 flat angles C4'-P-C4' energy: -126.872 flat angles P-C4'-P energy: -67.410 tors. eta vs tors. theta energy: -112.952 Dist. restrs. and SS energy: 2.088 (S_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: 168 Temperature: 1.250000 Total energy: -1528.565245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.565245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.151027 (E_RNA) where: Base-Base interactions energy: -987.575 where: short stacking energy: -421.934 Base-Backbone interact. energy: 2.650 local terms energy: -549.225827 where: bonds (distance) C4'-P energy: -122.632 bonds (distance) P-C4' energy: -114.919 flat angles C4'-P-C4' energy: -126.440 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -118.539 Dist. restrs. and SS energy: 5.586 (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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1432.339440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.339440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.351698 (E_RNA) where: Base-Base interactions energy: -946.752 where: short stacking energy: -408.396 Base-Backbone interact. energy: 12.126 local terms energy: -502.725691 where: bonds (distance) C4'-P energy: -100.442 bonds (distance) P-C4' energy: -113.686 flat angles C4'-P-C4' energy: -128.396 flat angles P-C4'-P energy: -63.913 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 5.012 (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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1268.572750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.572750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.736025 (E_RNA) where: Base-Base interactions energy: -859.834 where: short stacking energy: -329.694 Base-Backbone interact. energy: -3.117 local terms energy: -422.784906 where: bonds (distance) C4'-P energy: -90.775 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -124.412 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 17.163 (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: 169 Temperature: 0.900000 Total energy: -2391.235397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.235397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.060249 (E_RNA) where: Base-Base interactions energy: -1605.099 where: short stacking energy: -718.112 Base-Backbone interact. energy: -3.031 local terms energy: -786.930613 where: bonds (distance) C4'-P energy: -147.209 bonds (distance) P-C4' energy: -140.060 flat angles C4'-P-C4' energy: -156.535 flat angles P-C4'-P energy: -115.523 tors. eta vs tors. theta energy: -227.603 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2303.685620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.685620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.258272 (E_RNA) where: Base-Base interactions energy: -1563.492 where: short stacking energy: -660.366 Base-Backbone interact. energy: -6.237 local terms energy: -735.529928 where: bonds (distance) C4'-P energy: -125.543 bonds (distance) P-C4' energy: -140.828 flat angles C4'-P-C4' energy: -159.897 flat angles P-C4'-P energy: -102.307 tors. eta vs tors. theta energy: -206.955 Dist. restrs. and SS energy: 1.573 (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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2180.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.465901 (E_RNA) where: Base-Base interactions energy: -1477.728 where: short stacking energy: -657.335 Base-Backbone interact. energy: -0.660 local terms energy: -706.078274 where: bonds (distance) C4'-P energy: -117.865 bonds (distance) P-C4' energy: -133.883 flat angles C4'-P-C4' energy: -143.874 flat angles P-C4'-P energy: -109.012 tors. eta vs tors. theta energy: -201.444 Dist. restrs. and SS energy: 4.234 (S_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: -2085.506114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.506114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.399847 (E_RNA) where: Base-Base interactions energy: -1421.484 where: short stacking energy: -630.990 Base-Backbone interact. energy: -3.002 local terms energy: -663.914350 where: bonds (distance) C4'-P energy: -130.113 bonds (distance) P-C4' energy: -109.482 flat angles C4'-P-C4' energy: -146.025 flat angles P-C4'-P energy: -81.359 tors. eta vs tors. theta energy: -196.935 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1956.289038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.289038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.658221 (E_RNA) where: Base-Base interactions energy: -1294.410 where: short stacking energy: -566.456 Base-Backbone interact. energy: 1.182 local terms energy: -664.429878 where: bonds (distance) C4'-P energy: -119.043 bonds (distance) P-C4' energy: -135.951 flat angles C4'-P-C4' energy: -151.954 flat angles P-C4'-P energy: -90.559 tors. eta vs tors. theta energy: -166.923 Dist. restrs. and SS energy: 1.369 (S_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: -1727.361350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.361350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.380295 (E_RNA) where: Base-Base interactions energy: -1130.553 where: short stacking energy: -489.369 Base-Backbone interact. energy: -2.972 local terms energy: -603.855979 where: bonds (distance) C4'-P energy: -115.212 bonds (distance) P-C4' energy: -142.531 flat angles C4'-P-C4' energy: -129.920 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -148.733 Dist. restrs. and SS energy: 10.019 (S_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: 169 Temperature: 1.200000 Total energy: -1603.724911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.724911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.220722 (E_RNA) where: Base-Base interactions energy: -1049.277 where: short stacking energy: -455.935 Base-Backbone interact. energy: -2.012 local terms energy: -555.931344 where: bonds (distance) C4'-P energy: -120.091 bonds (distance) P-C4' energy: -115.556 flat angles C4'-P-C4' energy: -139.484 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -116.235 Dist. restrs. and SS energy: 3.496 (S_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: 169 Temperature: 1.250000 Total energy: -1459.398021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.398021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.488169 (E_RNA) where: Base-Base interactions energy: -946.172 where: short stacking energy: -389.160 Base-Backbone interact. energy: 0.038 local terms energy: -515.354689 where: bonds (distance) C4'-P energy: -114.632 bonds (distance) P-C4' energy: -132.558 flat angles C4'-P-C4' energy: -112.879 flat angles P-C4'-P energy: -58.418 tors. eta vs tors. theta energy: -96.868 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1416.413805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.413805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.451474 (E_RNA) where: Base-Base interactions energy: -910.590 where: short stacking energy: -378.608 Base-Backbone interact. energy: -4.902 local terms energy: -511.958825 where: bonds (distance) C4'-P energy: -115.160 bonds (distance) P-C4' energy: -103.213 flat angles C4'-P-C4' energy: -131.480 flat angles P-C4'-P energy: -83.442 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: 11.038 (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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1314.778875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.778875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.474752 (E_RNA) where: Base-Base interactions energy: -844.742 where: short stacking energy: -348.237 Base-Backbone interact. energy: 0.471 local terms energy: -483.204345 where: bonds (distance) C4'-P energy: -106.377 bonds (distance) P-C4' energy: -98.371 flat angles C4'-P-C4' energy: -115.861 flat angles P-C4'-P energy: -83.037 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: 12.696 (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: 170 Temperature: 0.900000 Total energy: -2391.116814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.116814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.432571 (E_RNA) where: Base-Base interactions energy: -1592.426 where: short stacking energy: -722.192 Base-Backbone interact. energy: -5.542 local terms energy: -797.464278 where: bonds (distance) C4'-P energy: -129.132 bonds (distance) P-C4' energy: -146.059 flat angles C4'-P-C4' energy: -173.492 flat angles P-C4'-P energy: -114.954 tors. eta vs tors. theta energy: -233.826 Dist. restrs. and SS energy: 4.316 (S_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: 170 Temperature: 0.950000 Total energy: -2279.562349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.393327 (E_RNA) where: Base-Base interactions energy: -1542.646 where: short stacking energy: -656.428 Base-Backbone interact. energy: -4.289 local terms energy: -734.458808 where: bonds (distance) C4'-P energy: -144.433 bonds (distance) P-C4' energy: -129.575 flat angles C4'-P-C4' energy: -157.515 flat angles P-C4'-P energy: -97.983 tors. eta vs tors. theta energy: -204.952 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2192.168185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.168185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.493404 (E_RNA) where: Base-Base interactions energy: -1479.294 where: short stacking energy: -673.300 Base-Backbone interact. energy: -2.015 local terms energy: -714.184629 where: bonds (distance) C4'-P energy: -136.046 bonds (distance) P-C4' energy: -131.026 flat angles C4'-P-C4' energy: -142.203 flat angles P-C4'-P energy: -99.047 tors. eta vs tors. theta energy: -205.862 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: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2054.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.407199 (E_RNA) where: Base-Base interactions energy: -1370.200 where: short stacking energy: -602.618 Base-Backbone interact. energy: -1.264 local terms energy: -683.943270 where: bonds (distance) C4'-P energy: -131.258 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -147.162 flat angles P-C4'-P energy: -97.497 tors. eta vs tors. theta energy: -177.860 Dist. restrs. and SS energy: 0.984 (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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1912.645358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.645358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.771100 (E_RNA) where: Base-Base interactions energy: -1267.304 where: short stacking energy: -545.472 Base-Backbone interact. energy: -1.610 local terms energy: -646.857256 where: bonds (distance) C4'-P energy: -128.622 bonds (distance) P-C4' energy: -119.458 flat angles C4'-P-C4' energy: -143.748 flat angles P-C4'-P energy: -88.276 tors. eta vs tors. theta energy: -166.753 Dist. restrs. and SS energy: 3.126 (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: 170 Temperature: 1.150000 Total energy: -1746.451385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.451385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.332048 (E_RNA) where: Base-Base interactions energy: -1183.215 where: short stacking energy: -504.850 Base-Backbone interact. energy: 1.999 local terms energy: -579.116586 where: bonds (distance) C4'-P energy: -117.990 bonds (distance) P-C4' energy: -115.855 flat angles C4'-P-C4' energy: -121.448 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -138.021 Dist. restrs. and SS energy: 13.881 (S_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: 170 Temperature: 1.200000 Total energy: -1562.101882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.101882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.812718 (E_RNA) where: Base-Base interactions energy: -1006.684 where: short stacking energy: -474.369 Base-Backbone interact. energy: 0.401 local terms energy: -557.530603 where: bonds (distance) C4'-P energy: -107.215 bonds (distance) P-C4' energy: -111.173 flat angles C4'-P-C4' energy: -135.924 flat angles P-C4'-P energy: -73.080 tors. eta vs tors. theta energy: -130.138 Dist. restrs. and SS energy: 1.711 (S_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: 170 Temperature: 1.250000 Total energy: -1472.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.881591 (E_RNA) where: Base-Base interactions energy: -948.801 where: short stacking energy: -399.399 Base-Backbone interact. energy: -0.828 local terms energy: -532.252269 where: bonds (distance) C4'-P energy: -124.396 bonds (distance) P-C4' energy: -121.521 flat angles C4'-P-C4' energy: -112.263 flat angles P-C4'-P energy: -80.611 tors. eta vs tors. theta energy: -93.461 Dist. restrs. and SS energy: 9.125 (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: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1414.795571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.795571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.523162 (E_RNA) where: Base-Base interactions energy: -924.910 where: short stacking energy: -371.555 Base-Backbone interact. energy: -3.701 local terms energy: -499.911736 where: bonds (distance) C4'-P energy: -111.630 bonds (distance) P-C4' energy: -116.425 flat angles C4'-P-C4' energy: -121.323 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -97.036 Dist. restrs. and SS energy: 13.728 (S_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: 170 Temperature: 1.350000 Total energy: -1342.324237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.324237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.271052 (E_RNA) where: Base-Base interactions energy: -889.895 where: short stacking energy: -356.558 Base-Backbone interact. energy: -2.021 local terms energy: -457.354224 where: bonds (distance) C4'-P energy: -106.976 bonds (distance) P-C4' energy: -98.312 flat angles C4'-P-C4' energy: -110.056 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 6.947 (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: 171 Temperature: 0.900000 Total energy: -2397.589845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.589845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.464199 (E_RNA) where: Base-Base interactions energy: -1638.036 where: short stacking energy: -734.252 Base-Backbone interact. energy: -1.035 local terms energy: -762.392749 where: bonds (distance) C4'-P energy: -129.182 bonds (distance) P-C4' energy: -138.513 flat angles C4'-P-C4' energy: -159.437 flat angles P-C4'-P energy: -99.893 tors. eta vs tors. theta energy: -235.368 Dist. restrs. and SS energy: 3.874 (S_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: 171 Temperature: 0.950000 Total energy: -2254.596485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.596485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.485830 (E_RNA) where: Base-Base interactions energy: -1538.855 where: short stacking energy: -671.881 Base-Backbone interact. energy: -3.928 local terms energy: -715.702704 where: bonds (distance) C4'-P energy: -122.075 bonds (distance) P-C4' energy: -132.483 flat angles C4'-P-C4' energy: -153.744 flat angles P-C4'-P energy: -104.036 tors. eta vs tors. theta energy: -203.365 Dist. restrs. and SS energy: 3.889 (S_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: 171 Temperature: 1.000000 Total energy: -2254.382160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.382160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.801976 (E_RNA) where: Base-Base interactions energy: -1542.573 where: short stacking energy: -647.364 Base-Backbone interact. energy: -6.366 local terms energy: -707.863153 where: bonds (distance) C4'-P energy: -121.298 bonds (distance) P-C4' energy: -133.349 flat angles C4'-P-C4' energy: -155.536 flat angles P-C4'-P energy: -94.764 tors. eta vs tors. theta energy: -202.917 Dist. restrs. and SS energy: 2.420 (S_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: -2052.241603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.241603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.121777 (E_RNA) where: Base-Base interactions energy: -1373.928 where: short stacking energy: -632.415 Base-Backbone interact. energy: -2.623 local terms energy: -677.570621 where: bonds (distance) C4'-P energy: -125.263 bonds (distance) P-C4' energy: -125.355 flat angles C4'-P-C4' energy: -148.528 flat angles P-C4'-P energy: -103.567 tors. eta vs tors. theta energy: -174.857 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1871.191812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.191812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.519681 (E_RNA) where: Base-Base interactions energy: -1247.113 where: short stacking energy: -502.244 Base-Backbone interact. energy: 1.151 local terms energy: -626.557889 where: bonds (distance) C4'-P energy: -116.844 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -137.700 flat angles P-C4'-P energy: -98.357 tors. eta vs tors. theta energy: -151.811 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1773.368931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.368931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.672973 (E_RNA) where: Base-Base interactions energy: -1202.206 where: short stacking energy: -507.224 Base-Backbone interact. energy: -1.513 local terms energy: -581.953670 where: bonds (distance) C4'-P energy: -112.892 bonds (distance) P-C4' energy: -117.524 flat angles C4'-P-C4' energy: -136.660 flat angles P-C4'-P energy: -86.532 tors. eta vs tors. theta energy: -128.345 Dist. restrs. and SS energy: 12.304 (S_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: 171 Temperature: 1.200000 Total energy: -1621.718337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.718337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.579103 (E_RNA) where: Base-Base interactions energy: -1077.383 where: short stacking energy: -465.227 Base-Backbone interact. energy: -0.658 local terms energy: -546.537407 where: bonds (distance) C4'-P energy: -117.849 bonds (distance) P-C4' energy: -104.911 flat angles C4'-P-C4' energy: -140.430 flat angles P-C4'-P energy: -65.648 tors. eta vs tors. theta energy: -117.700 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1473.729491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.729491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.436348 (E_RNA) where: Base-Base interactions energy: -950.757 where: short stacking energy: -399.651 Base-Backbone interact. energy: -1.303 local terms energy: -533.376225 where: bonds (distance) C4'-P energy: -103.619 bonds (distance) P-C4' energy: -126.522 flat angles C4'-P-C4' energy: -121.408 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -110.362 Dist. restrs. and SS energy: 11.707 (S_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: 171 Temperature: 1.300000 Total energy: -1423.184936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.184936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.756356 (E_RNA) where: Base-Base interactions energy: -913.318 where: short stacking energy: -406.395 Base-Backbone interact. energy: -0.195 local terms energy: -522.244001 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -109.282 flat angles C4'-P-C4' energy: -127.640 flat angles P-C4'-P energy: -70.518 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: 12.571 (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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1304.637884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.637884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.547038 (E_RNA) where: Base-Base interactions energy: -838.441 where: short stacking energy: -365.944 Base-Backbone interact. energy: -0.067 local terms energy: -479.039436 where: bonds (distance) C4'-P energy: -112.983 bonds (distance) P-C4' energy: -112.058 flat angles C4'-P-C4' energy: -119.979 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 12.909 (S_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: 172 Temperature: 0.900000 Total energy: -2408.612998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.612998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.795497 (E_RNA) where: Base-Base interactions energy: -1623.122 where: short stacking energy: -718.304 Base-Backbone interact. energy: -4.559 local terms energy: -785.114862 where: bonds (distance) C4'-P energy: -133.458 bonds (distance) P-C4' energy: -149.002 flat angles C4'-P-C4' energy: -161.187 flat angles P-C4'-P energy: -109.423 tors. eta vs tors. theta energy: -232.045 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2236.625033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.625033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.059036 (E_RNA) where: Base-Base interactions energy: -1526.095 where: short stacking energy: -652.875 Base-Backbone interact. energy: -3.550 local terms energy: -711.413572 where: bonds (distance) C4'-P energy: -133.992 bonds (distance) P-C4' energy: -127.201 flat angles C4'-P-C4' energy: -155.720 flat angles P-C4'-P energy: -99.732 tors. eta vs tors. theta energy: -194.769 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2209.337258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.337258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.470060 (E_RNA) where: Base-Base interactions energy: -1496.819 where: short stacking energy: -631.161 Base-Backbone interact. energy: -4.917 local terms energy: -710.733550 where: bonds (distance) C4'-P energy: -126.395 bonds (distance) P-C4' energy: -133.650 flat angles C4'-P-C4' energy: -152.169 flat angles P-C4'-P energy: -101.965 tors. eta vs tors. theta energy: -196.555 Dist. restrs. and SS energy: 3.133 (S_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: -2077.994834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.994834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.174432 (E_RNA) where: Base-Base interactions energy: -1410.229 where: short stacking energy: -635.904 Base-Backbone interact. energy: 0.761 local terms energy: -669.705710 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -134.968 flat angles C4'-P-C4' energy: -153.543 flat angles P-C4'-P energy: -77.444 tors. eta vs tors. theta energy: -177.388 Dist. restrs. and SS energy: 1.180 (S_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: 172 Temperature: 1.100000 Total energy: -1908.121949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.121949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.084207 (E_RNA) where: Base-Base interactions energy: -1286.906 where: short stacking energy: -558.923 Base-Backbone interact. energy: -0.545 local terms energy: -622.633295 where: bonds (distance) C4'-P energy: -106.168 bonds (distance) P-C4' energy: -118.780 flat angles C4'-P-C4' energy: -137.654 flat angles P-C4'-P energy: -97.042 tors. eta vs tors. theta energy: -162.989 Dist. restrs. and SS energy: 1.962 (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: 172 Temperature: 1.150000 Total energy: -1772.288741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.288741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.500864 (E_RNA) where: Base-Base interactions energy: -1220.906 where: short stacking energy: -506.486 Base-Backbone interact. energy: 3.616 local terms energy: -566.210702 where: bonds (distance) C4'-P energy: -121.323 bonds (distance) P-C4' energy: -107.295 flat angles C4'-P-C4' energy: -116.945 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -125.118 Dist. restrs. and SS energy: 11.212 (S_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: 172 Temperature: 1.200000 Total energy: -1671.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.790421 (E_RNA) where: Base-Base interactions energy: -1089.716 where: short stacking energy: -482.372 Base-Backbone interact. energy: -1.553 local terms energy: -582.521336 where: bonds (distance) C4'-P energy: -109.598 bonds (distance) P-C4' energy: -121.202 flat angles C4'-P-C4' energy: -141.362 flat angles P-C4'-P energy: -73.088 tors. eta vs tors. theta energy: -137.271 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1462.005101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.005101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.725008 (E_RNA) where: Base-Base interactions energy: -949.293 where: short stacking energy: -390.230 Base-Backbone interact. energy: 0.779 local terms energy: -519.210444 where: bonds (distance) C4'-P energy: -132.567 bonds (distance) P-C4' energy: -116.631 flat angles C4'-P-C4' energy: -103.653 flat angles P-C4'-P energy: -70.717 tors. eta vs tors. theta energy: -95.642 Dist. restrs. and SS energy: 5.720 (S_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: 172 Temperature: 1.300000 Total energy: -1431.848297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.848297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.693790 (E_RNA) where: Base-Base interactions energy: -924.005 where: short stacking energy: -381.699 Base-Backbone interact. energy: 0.592 local terms energy: -513.281370 where: bonds (distance) C4'-P energy: -110.492 bonds (distance) P-C4' energy: -113.510 flat angles C4'-P-C4' energy: -114.372 flat angles P-C4'-P energy: -73.284 tors. eta vs tors. theta energy: -101.623 Dist. restrs. and SS energy: 4.845 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1314.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.079076 (E_RNA) where: Base-Base interactions energy: -871.597 where: short stacking energy: -354.397 Base-Backbone interact. energy: -1.006 local terms energy: -446.476784 where: bonds (distance) C4'-P energy: -101.129 bonds (distance) P-C4' energy: -90.498 flat angles C4'-P-C4' energy: -106.786 flat angles P-C4'-P energy: -84.566 tors. eta vs tors. theta energy: -63.497 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2437.431818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.431818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.315306 (E_RNA) where: Base-Base interactions energy: -1634.590 where: short stacking energy: -726.914 Base-Backbone interact. energy: -0.510 local terms energy: -806.216044 where: bonds (distance) C4'-P energy: -138.958 bonds (distance) P-C4' energy: -149.213 flat angles C4'-P-C4' energy: -164.836 flat angles P-C4'-P energy: -118.008 tors. eta vs tors. theta energy: -235.201 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2240.348892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.348892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.609902 (E_RNA) where: Base-Base interactions energy: -1511.367 where: short stacking energy: -644.783 Base-Backbone interact. energy: -2.206 local terms energy: -730.037113 where: bonds (distance) C4'-P energy: -130.445 bonds (distance) P-C4' energy: -133.048 flat angles C4'-P-C4' energy: -149.084 flat angles P-C4'-P energy: -109.682 tors. eta vs tors. theta energy: -207.778 Dist. restrs. and SS energy: 3.261 (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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2227.058233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.058233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.359619 (E_RNA) where: Base-Base interactions energy: -1510.683 where: short stacking energy: -636.275 Base-Backbone interact. energy: -7.512 local terms energy: -710.164536 where: bonds (distance) C4'-P energy: -127.683 bonds (distance) P-C4' energy: -122.517 flat angles C4'-P-C4' energy: -155.722 flat angles P-C4'-P energy: -115.999 tors. eta vs tors. theta energy: -188.243 Dist. restrs. and SS energy: 1.301 (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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2051.812626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.812626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.030479 (E_RNA) where: Base-Base interactions energy: -1398.289 where: short stacking energy: -616.193 Base-Backbone interact. energy: -2.147 local terms energy: -652.594576 where: bonds (distance) C4'-P energy: -128.991 bonds (distance) P-C4' energy: -124.497 flat angles C4'-P-C4' energy: -137.595 flat angles P-C4'-P energy: -94.836 tors. eta vs tors. theta energy: -166.676 Dist. restrs. and SS energy: 1.218 (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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1888.850855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.850855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.288483 (E_RNA) where: Base-Base interactions energy: -1257.819 where: short stacking energy: -550.887 Base-Backbone interact. energy: 0.933 local terms energy: -635.402741 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -123.640 flat angles C4'-P-C4' energy: -143.464 flat angles P-C4'-P energy: -87.556 tors. eta vs tors. theta energy: -168.860 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1778.732518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.732518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.019563 (E_RNA) where: Base-Base interactions energy: -1201.147 where: short stacking energy: -499.881 Base-Backbone interact. energy: 4.358 local terms energy: -588.230822 where: bonds (distance) C4'-P energy: -117.852 bonds (distance) P-C4' energy: -112.996 flat angles C4'-P-C4' energy: -126.194 flat angles P-C4'-P energy: -95.091 tors. eta vs tors. theta energy: -136.097 Dist. restrs. and SS energy: 6.287 (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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1700.289026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.289026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.334619 (E_RNA) where: Base-Base interactions energy: -1103.674 where: short stacking energy: -475.457 Base-Backbone interact. energy: 3.462 local terms energy: -602.122522 where: bonds (distance) C4'-P energy: -138.619 bonds (distance) P-C4' energy: -118.866 flat angles C4'-P-C4' energy: -135.262 flat angles P-C4'-P energy: -85.722 tors. eta vs tors. theta energy: -123.653 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1484.101813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.101813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.645563 (E_RNA) where: Base-Base interactions energy: -988.601 where: short stacking energy: -428.981 Base-Backbone interact. energy: -3.593 local terms energy: -495.451309 where: bonds (distance) C4'-P energy: -101.964 bonds (distance) P-C4' energy: -118.891 flat angles C4'-P-C4' energy: -101.837 flat angles P-C4'-P energy: -68.861 tors. eta vs tors. theta energy: -103.898 Dist. restrs. and SS energy: 3.544 (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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1411.749948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.749948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.470000 (E_RNA) where: Base-Base interactions energy: -923.127 where: short stacking energy: -410.577 Base-Backbone interact. energy: 2.572 local terms energy: -498.915016 where: bonds (distance) C4'-P energy: -117.509 bonds (distance) P-C4' energy: -113.194 flat angles C4'-P-C4' energy: -98.888 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -94.461 Dist. restrs. and SS energy: 7.720 (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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1267.023265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.023265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.180787 (E_RNA) where: Base-Base interactions energy: -851.716 where: short stacking energy: -369.345 Base-Backbone interact. energy: 1.473 local terms energy: -432.938228 where: bonds (distance) C4'-P energy: -103.950 bonds (distance) P-C4' energy: -130.594 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 16.158 (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: 174 Temperature: 0.900000 Total energy: -2415.341339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.419621 (E_RNA) where: Base-Base interactions energy: -1641.116 where: short stacking energy: -749.712 Base-Backbone interact. energy: 1.072 local terms energy: -781.375725 where: bonds (distance) C4'-P energy: -142.700 bonds (distance) P-C4' energy: -135.295 flat angles C4'-P-C4' energy: -159.071 flat angles P-C4'-P energy: -107.296 tors. eta vs tors. theta energy: -237.013 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2222.447584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.447584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.190934 (E_RNA) where: Base-Base interactions energy: -1489.886 where: short stacking energy: -647.211 Base-Backbone interact. energy: -0.494 local terms energy: -735.810086 where: bonds (distance) C4'-P energy: -133.419 bonds (distance) P-C4' energy: -136.943 flat angles C4'-P-C4' energy: -163.314 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -199.372 Dist. restrs. and SS energy: 3.743 (S_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: 174 Temperature: 1.000000 Total energy: -2235.301418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.301418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.935707 (E_RNA) where: Base-Base interactions energy: -1510.791 where: short stacking energy: -634.032 Base-Backbone interact. energy: -2.358 local terms energy: -723.786542 where: bonds (distance) C4'-P energy: -143.584 bonds (distance) P-C4' energy: -137.996 flat angles C4'-P-C4' energy: -152.551 flat angles P-C4'-P energy: -94.634 tors. eta vs tors. theta energy: -195.022 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2040.881941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.881941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.543417 (E_RNA) where: Base-Base interactions energy: -1368.398 where: short stacking energy: -613.290 Base-Backbone interact. energy: -2.189 local terms energy: -671.955915 where: bonds (distance) C4'-P energy: -124.761 bonds (distance) P-C4' energy: -114.132 flat angles C4'-P-C4' energy: -146.442 flat angles P-C4'-P energy: -105.404 tors. eta vs tors. theta energy: -181.216 Dist. restrs. and SS energy: 1.661 (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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1932.768112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.768112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.468531 (E_RNA) where: Base-Base interactions energy: -1251.085 where: short stacking energy: -544.069 Base-Backbone interact. energy: -2.490 local terms energy: -681.893991 where: bonds (distance) C4'-P energy: -123.749 bonds (distance) P-C4' energy: -150.393 flat angles C4'-P-C4' energy: -131.659 flat angles P-C4'-P energy: -107.075 tors. eta vs tors. theta energy: -169.019 Dist. restrs. and SS energy: 2.700 (S_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: -1790.351280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.351280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.214084 (E_RNA) where: Base-Base interactions energy: -1199.415 where: short stacking energy: -489.567 Base-Backbone interact. energy: -1.029 local terms energy: -596.770218 where: bonds (distance) C4'-P energy: -117.092 bonds (distance) P-C4' energy: -125.932 flat angles C4'-P-C4' energy: -115.060 flat angles P-C4'-P energy: -91.961 tors. eta vs tors. theta energy: -146.726 Dist. restrs. and SS energy: 6.863 (S_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: 174 Temperature: 1.200000 Total energy: -1658.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.742371 (E_RNA) where: Base-Base interactions energy: -1093.656 where: short stacking energy: -469.048 Base-Backbone interact. energy: -0.237 local terms energy: -566.849505 where: bonds (distance) C4'-P energy: -100.478 bonds (distance) P-C4' energy: -115.103 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -83.990 tors. eta vs tors. theta energy: -129.354 Dist. restrs. and SS energy: 2.257 (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: 174 Temperature: 1.250000 Total energy: -1487.430586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.430586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.242460 (E_RNA) where: Base-Base interactions energy: -960.174 where: short stacking energy: -416.153 Base-Backbone interact. energy: 2.018 local terms energy: -532.085962 where: bonds (distance) C4'-P energy: -121.769 bonds (distance) P-C4' energy: -102.768 flat angles C4'-P-C4' energy: -124.559 flat angles P-C4'-P energy: -76.752 tors. eta vs tors. theta energy: -106.238 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1446.115628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.115628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.869555 (E_RNA) where: Base-Base interactions energy: -934.868 where: short stacking energy: -397.933 Base-Backbone interact. energy: 0.963 local terms energy: -514.964716 where: bonds (distance) C4'-P energy: -110.885 bonds (distance) P-C4' energy: -104.694 flat angles C4'-P-C4' energy: -131.070 flat angles P-C4'-P energy: -74.562 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: 2.754 (S_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: 174 Temperature: 1.350000 Total energy: -1264.555272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.555272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.323308 (E_RNA) where: Base-Base interactions energy: -805.539 where: short stacking energy: -333.111 Base-Backbone interact. energy: -0.760 local terms energy: -471.024316 where: bonds (distance) C4'-P energy: -115.520 bonds (distance) P-C4' energy: -124.196 flat angles C4'-P-C4' energy: -114.575 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: 12.768 (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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2426.730888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.730888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.345941 (E_RNA) where: Base-Base interactions energy: -1628.472 where: short stacking energy: -745.367 Base-Backbone interact. energy: -5.587 local terms energy: -797.286822 where: bonds (distance) C4'-P energy: -152.161 bonds (distance) P-C4' energy: -137.874 flat angles C4'-P-C4' energy: -164.636 flat angles P-C4'-P energy: -110.206 tors. eta vs tors. theta energy: -232.411 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2275.507291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.507291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.372111 (E_RNA) where: Base-Base interactions energy: -1562.926 where: short stacking energy: -677.091 Base-Backbone interact. energy: -5.819 local terms energy: -708.626756 where: bonds (distance) C4'-P energy: -134.641 bonds (distance) P-C4' energy: -135.861 flat angles C4'-P-C4' energy: -145.402 flat angles P-C4'-P energy: -96.190 tors. eta vs tors. theta energy: -196.533 Dist. restrs. and SS energy: 1.865 (S_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: 175 Temperature: 1.000000 Total energy: -2175.178350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.178350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.464225 (E_RNA) where: Base-Base interactions energy: -1468.515 where: short stacking energy: -636.345 Base-Backbone interact. energy: 1.486 local terms energy: -712.434794 where: bonds (distance) C4'-P energy: -133.686 bonds (distance) P-C4' energy: -138.194 flat angles C4'-P-C4' energy: -141.700 flat angles P-C4'-P energy: -96.995 tors. eta vs tors. theta energy: -201.860 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2080.431173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.431173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.768035 (E_RNA) where: Base-Base interactions energy: -1400.466 where: short stacking energy: -609.032 Base-Backbone interact. energy: -1.927 local terms energy: -679.375337 where: bonds (distance) C4'-P energy: -125.928 bonds (distance) P-C4' energy: -138.106 flat angles C4'-P-C4' energy: -128.513 flat angles P-C4'-P energy: -93.900 tors. eta vs tors. theta energy: -192.928 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1951.238391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.238391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.928225 (E_RNA) where: Base-Base interactions energy: -1319.152 where: short stacking energy: -559.132 Base-Backbone interact. energy: -0.021 local terms energy: -634.755261 where: bonds (distance) C4'-P energy: -127.947 bonds (distance) P-C4' energy: -123.982 flat angles C4'-P-C4' energy: -130.331 flat angles P-C4'-P energy: -84.694 tors. eta vs tors. theta energy: -167.802 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: 175 Temperature: 1.150000 Total energy: -1789.461925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.461925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.830113 (E_RNA) where: Base-Base interactions energy: -1201.303 where: short stacking energy: -481.663 Base-Backbone interact. energy: -1.663 local terms energy: -594.863852 where: bonds (distance) C4'-P energy: -126.664 bonds (distance) P-C4' energy: -117.166 flat angles C4'-P-C4' energy: -142.632 flat angles P-C4'-P energy: -73.772 tors. eta vs tors. theta energy: -134.631 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1632.268184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.268184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.883457 (E_RNA) where: Base-Base interactions energy: -1023.316 where: short stacking energy: -456.740 Base-Backbone interact. energy: -3.905 local terms energy: -606.662192 where: bonds (distance) C4'-P energy: -121.613 bonds (distance) P-C4' energy: -126.279 flat angles C4'-P-C4' energy: -140.324 flat angles P-C4'-P energy: -93.425 tors. eta vs tors. theta energy: -125.022 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1452.698690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.698690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.493824 (E_RNA) where: Base-Base interactions energy: -942.586 where: short stacking energy: -385.747 Base-Backbone interact. energy: 1.085 local terms energy: -517.993120 where: bonds (distance) C4'-P energy: -117.244 bonds (distance) P-C4' energy: -113.187 flat angles C4'-P-C4' energy: -109.959 flat angles P-C4'-P energy: -86.255 tors. eta vs tors. theta energy: -91.348 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1382.585836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.585836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.277238 (E_RNA) where: Base-Base interactions energy: -936.838 where: short stacking energy: -384.626 Base-Backbone interact. energy: -4.157 local terms energy: -447.282179 where: bonds (distance) C4'-P energy: -101.668 bonds (distance) P-C4' energy: -97.114 flat angles C4'-P-C4' energy: -115.889 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 5.691 (S_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: 175 Temperature: 1.350000 Total energy: -1288.557248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.557248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.886946 (E_RNA) where: Base-Base interactions energy: -833.923 where: short stacking energy: -322.737 Base-Backbone interact. energy: -2.774 local terms energy: -461.190518 where: bonds (distance) C4'-P energy: -95.202 bonds (distance) P-C4' energy: -108.910 flat angles C4'-P-C4' energy: -114.823 flat angles P-C4'-P energy: -82.096 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 9.330 (S_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: 176 Temperature: 0.900000 Total energy: -2415.268328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.268328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.642385 (E_RNA) where: Base-Base interactions energy: -1642.987 where: short stacking energy: -720.726 Base-Backbone interact. energy: -6.475 local terms energy: -770.180627 where: bonds (distance) C4'-P energy: -120.061 bonds (distance) P-C4' energy: -133.505 flat angles C4'-P-C4' energy: -169.505 flat angles P-C4'-P energy: -117.883 tors. eta vs tors. theta energy: -229.227 Dist. restrs. and SS energy: 4.374 (S_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: 176 Temperature: 0.950000 Total energy: -2269.524639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.524639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.300479 (E_RNA) where: Base-Base interactions energy: -1561.713 where: short stacking energy: -656.264 Base-Backbone interact. energy: -6.877 local terms energy: -702.709934 where: bonds (distance) C4'-P energy: -121.809 bonds (distance) P-C4' energy: -140.649 flat angles C4'-P-C4' energy: -149.860 flat angles P-C4'-P energy: -97.455 tors. eta vs tors. theta energy: -192.936 Dist. restrs. and SS energy: 1.776 (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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2169.660421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.660421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.943210 (E_RNA) where: Base-Base interactions energy: -1472.348 where: short stacking energy: -648.054 Base-Backbone interact. energy: -3.885 local terms energy: -697.709545 where: bonds (distance) C4'-P energy: -122.569 bonds (distance) P-C4' energy: -121.807 flat angles C4'-P-C4' energy: -148.810 flat angles P-C4'-P energy: -101.761 tors. eta vs tors. theta energy: -202.764 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2066.913559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.913559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.197060 (E_RNA) where: Base-Base interactions energy: -1382.890 where: short stacking energy: -605.173 Base-Backbone interact. energy: -5.545 local terms energy: -679.762267 where: bonds (distance) C4'-P energy: -126.859 bonds (distance) P-C4' energy: -132.388 flat angles C4'-P-C4' energy: -146.794 flat angles P-C4'-P energy: -93.716 tors. eta vs tors. theta energy: -180.005 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1910.583625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.583625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.978971 (E_RNA) where: Base-Base interactions energy: -1253.942 where: short stacking energy: -560.451 Base-Backbone interact. energy: 2.038 local terms energy: -665.074957 where: bonds (distance) C4'-P energy: -117.575 bonds (distance) P-C4' energy: -133.224 flat angles C4'-P-C4' energy: -137.806 flat angles P-C4'-P energy: -91.488 tors. eta vs tors. theta energy: -184.982 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: 176 Temperature: 1.150000 Total energy: -1728.858997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.858997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.109898 (E_RNA) where: Base-Base interactions energy: -1156.719 where: short stacking energy: -514.703 Base-Backbone interact. energy: 3.354 local terms energy: -583.745365 where: bonds (distance) C4'-P energy: -113.885 bonds (distance) P-C4' energy: -118.135 flat angles C4'-P-C4' energy: -129.565 flat angles P-C4'-P energy: -89.144 tors. eta vs tors. theta energy: -133.016 Dist. restrs. and SS energy: 8.251 (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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1648.666703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.666703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.463092 (E_RNA) where: Base-Base interactions energy: -1077.600 where: short stacking energy: -467.779 Base-Backbone interact. energy: -4.628 local terms energy: -568.235590 where: bonds (distance) C4'-P energy: -109.591 bonds (distance) P-C4' energy: -108.386 flat angles C4'-P-C4' energy: -139.276 flat angles P-C4'-P energy: -87.310 tors. eta vs tors. theta energy: -123.673 Dist. restrs. and SS energy: 1.796 (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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1463.321472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.321472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.091461 (E_RNA) where: Base-Base interactions energy: -939.642 where: short stacking energy: -415.577 Base-Backbone interact. energy: -3.126 local terms energy: -526.323626 where: bonds (distance) C4'-P energy: -94.143 bonds (distance) P-C4' energy: -125.828 flat angles C4'-P-C4' energy: -131.575 flat angles P-C4'-P energy: -79.226 tors. eta vs tors. theta energy: -95.553 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1346.194376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.194376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.731478 (E_RNA) where: Base-Base interactions energy: -856.289 where: short stacking energy: -335.318 Base-Backbone interact. energy: -0.158 local terms energy: -504.284143 where: bonds (distance) C4'-P energy: -120.167 bonds (distance) P-C4' energy: -124.068 flat angles C4'-P-C4' energy: -116.624 flat angles P-C4'-P energy: -68.122 tors. eta vs tors. theta energy: -75.302 Dist. restrs. and SS energy: 14.537 (S_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: -1318.141001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.141001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.632472 (E_RNA) where: Base-Base interactions energy: -866.076 where: short stacking energy: -332.348 Base-Backbone interact. energy: -1.120 local terms energy: -454.436800 where: bonds (distance) C4'-P energy: -90.540 bonds (distance) P-C4' energy: -126.810 flat angles C4'-P-C4' energy: -111.213 flat angles P-C4'-P energy: -58.372 tors. eta vs tors. theta energy: -67.502 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2402.624276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.624276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.933752 (E_RNA) where: Base-Base interactions energy: -1608.812 where: short stacking energy: -705.066 Base-Backbone interact. energy: -3.493 local terms energy: -794.629037 where: bonds (distance) C4'-P energy: -157.233 bonds (distance) P-C4' energy: -140.168 flat angles C4'-P-C4' energy: -162.678 flat angles P-C4'-P energy: -108.622 tors. eta vs tors. theta energy: -225.928 Dist. restrs. and SS energy: 4.309 (S_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: 177 Temperature: 0.950000 Total energy: -2306.283624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.283624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.820234 (E_RNA) where: Base-Base interactions energy: -1545.964 where: short stacking energy: -633.110 Base-Backbone interact. energy: -3.704 local terms energy: -758.152084 where: bonds (distance) C4'-P energy: -150.611 bonds (distance) P-C4' energy: -135.898 flat angles C4'-P-C4' energy: -160.471 flat angles P-C4'-P energy: -113.006 tors. eta vs tors. theta energy: -198.166 Dist. restrs. and SS energy: 1.537 (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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2190.913981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.913981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.974208 (E_RNA) where: Base-Base interactions energy: -1458.346 where: short stacking energy: -645.232 Base-Backbone interact. energy: -2.318 local terms energy: -735.310508 where: bonds (distance) C4'-P energy: -143.054 bonds (distance) P-C4' energy: -128.291 flat angles C4'-P-C4' energy: -159.204 flat angles P-C4'-P energy: -100.369 tors. eta vs tors. theta energy: -204.393 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2067.084476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.084476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.396068 (E_RNA) where: Base-Base interactions energy: -1377.279 where: short stacking energy: -591.814 Base-Backbone interact. energy: -2.618 local terms energy: -688.498541 where: bonds (distance) C4'-P energy: -134.934 bonds (distance) P-C4' energy: -142.663 flat angles C4'-P-C4' energy: -138.374 flat angles P-C4'-P energy: -92.641 tors. eta vs tors. theta energy: -179.886 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1937.382032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.382032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.797070 (E_RNA) where: Base-Base interactions energy: -1308.453 where: short stacking energy: -531.970 Base-Backbone interact. energy: -1.716 local terms energy: -628.628130 where: bonds (distance) C4'-P energy: -122.391 bonds (distance) P-C4' energy: -130.613 flat angles C4'-P-C4' energy: -122.024 flat angles P-C4'-P energy: -79.884 tors. eta vs tors. theta energy: -173.715 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1783.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.212734 (E_RNA) where: Base-Base interactions energy: -1204.638 where: short stacking energy: -496.730 Base-Backbone interact. energy: 1.256 local terms energy: -589.830182 where: bonds (distance) C4'-P energy: -125.022 bonds (distance) P-C4' energy: -138.037 flat angles C4'-P-C4' energy: -115.891 flat angles P-C4'-P energy: -78.252 tors. eta vs tors. theta energy: -132.628 Dist. restrs. and SS energy: 9.607 (S_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: 177 Temperature: 1.200000 Total energy: -1708.093953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.093953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.521157 (E_RNA) where: Base-Base interactions energy: -1102.876 where: short stacking energy: -486.907 Base-Backbone interact. energy: -0.353 local terms energy: -608.292377 where: bonds (distance) C4'-P energy: -112.430 bonds (distance) P-C4' energy: -123.702 flat angles C4'-P-C4' energy: -139.294 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -155.022 Dist. restrs. and SS energy: 3.427 (S_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: 177 Temperature: 1.250000 Total energy: -1446.963026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.963026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.246296 (E_RNA) where: Base-Base interactions energy: -934.972 where: short stacking energy: -411.805 Base-Backbone interact. energy: 2.367 local terms energy: -521.640998 where: bonds (distance) C4'-P energy: -128.702 bonds (distance) P-C4' energy: -116.601 flat angles C4'-P-C4' energy: -103.228 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -112.069 Dist. restrs. and SS energy: 7.283 (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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1479.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.586900 (E_RNA) where: Base-Base interactions energy: -956.546 where: short stacking energy: -429.086 Base-Backbone interact. energy: -3.014 local terms energy: -526.027262 where: bonds (distance) C4'-P energy: -111.739 bonds (distance) P-C4' energy: -119.751 flat angles C4'-P-C4' energy: -115.350 flat angles P-C4'-P energy: -77.067 tors. eta vs tors. theta energy: -102.121 Dist. restrs. and SS energy: 5.639 (S_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: -1296.563872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.563872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.184153 (E_RNA) where: Base-Base interactions energy: -857.062 where: short stacking energy: -327.737 Base-Backbone interact. energy: -4.516 local terms energy: -443.606785 where: bonds (distance) C4'-P energy: -98.246 bonds (distance) P-C4' energy: -93.734 flat angles C4'-P-C4' energy: -107.651 flat angles P-C4'-P energy: -72.095 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: 8.620 (S_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: 178 Temperature: 0.900000 Total energy: -2411.231558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.231558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.706801 (E_RNA) where: Base-Base interactions energy: -1628.306 where: short stacking energy: -715.016 Base-Backbone interact. energy: -3.346 local terms energy: -783.055159 where: bonds (distance) C4'-P energy: -144.533 bonds (distance) P-C4' energy: -145.931 flat angles C4'-P-C4' energy: -155.649 flat angles P-C4'-P energy: -111.267 tors. eta vs tors. theta energy: -225.676 Dist. restrs. and SS energy: 3.475 (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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2286.318532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.318532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.581244 (E_RNA) where: Base-Base interactions energy: -1564.400 where: short stacking energy: -659.197 Base-Backbone interact. energy: -1.145 local terms energy: -722.036109 where: bonds (distance) C4'-P energy: -143.636 bonds (distance) P-C4' energy: -135.959 flat angles C4'-P-C4' energy: -142.436 flat angles P-C4'-P energy: -95.552 tors. eta vs tors. theta energy: -204.453 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2146.288805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.288805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.784118 (E_RNA) where: Base-Base interactions energy: -1473.028 where: short stacking energy: -632.923 Base-Backbone interact. energy: -1.463 local terms energy: -676.292866 where: bonds (distance) C4'-P energy: -126.740 bonds (distance) P-C4' energy: -127.776 flat angles C4'-P-C4' energy: -144.612 flat angles P-C4'-P energy: -86.103 tors. eta vs tors. theta energy: -191.061 Dist. restrs. and SS energy: 4.495 (S_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: -2080.456594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.456594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.569183 (E_RNA) where: Base-Base interactions energy: -1398.503 where: short stacking energy: -609.355 Base-Backbone interact. energy: -2.814 local terms energy: -680.251918 where: bonds (distance) C4'-P energy: -128.178 bonds (distance) P-C4' energy: -121.506 flat angles C4'-P-C4' energy: -152.586 flat angles P-C4'-P energy: -105.607 tors. eta vs tors. theta energy: -172.375 Dist. restrs. and SS energy: 1.113 (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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1938.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.763435 (E_RNA) where: Base-Base interactions energy: -1321.289 where: short stacking energy: -557.326 Base-Backbone interact. energy: -2.855 local terms energy: -616.618608 where: bonds (distance) C4'-P energy: -119.284 bonds (distance) P-C4' energy: -106.711 flat angles C4'-P-C4' energy: -136.296 flat angles P-C4'-P energy: -84.007 tors. eta vs tors. theta energy: -170.320 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1787.725165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.725165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.471019 (E_RNA) where: Base-Base interactions energy: -1192.826 where: short stacking energy: -506.543 Base-Backbone interact. energy: 1.218 local terms energy: -599.862274 where: bonds (distance) C4'-P energy: -125.593 bonds (distance) P-C4' energy: -127.466 flat angles C4'-P-C4' energy: -136.055 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -137.901 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1649.465412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.465412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.167909 (E_RNA) where: Base-Base interactions energy: -1067.678 where: short stacking energy: -491.177 Base-Backbone interact. energy: -0.969 local terms energy: -583.521275 where: bonds (distance) C4'-P energy: -113.601 bonds (distance) P-C4' energy: -116.325 flat angles C4'-P-C4' energy: -118.640 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -143.434 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1424.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.922045 (E_RNA) where: Base-Base interactions energy: -905.896 where: short stacking energy: -400.888 Base-Backbone interact. energy: 2.537 local terms energy: -525.563128 where: bonds (distance) C4'-P energy: -122.849 bonds (distance) P-C4' energy: -125.678 flat angles C4'-P-C4' energy: -113.102 flat angles P-C4'-P energy: -76.107 tors. eta vs tors. theta energy: -87.827 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1381.636442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.636442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.815255 (E_RNA) where: Base-Base interactions energy: -926.925 where: short stacking energy: -412.443 Base-Backbone interact. energy: 0.351 local terms energy: -470.241913 where: bonds (distance) C4'-P energy: -116.916 bonds (distance) P-C4' energy: -106.809 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -61.756 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: 15.179 (S_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: -1277.409588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.409588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.747619 (E_RNA) where: Base-Base interactions energy: -844.335 where: short stacking energy: -353.467 Base-Backbone interact. energy: -1.591 local terms energy: -438.821360 where: bonds (distance) C4'-P energy: -115.097 bonds (distance) P-C4' energy: -120.877 flat angles C4'-P-C4' energy: -99.840 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 7.338 (S_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: 179 Temperature: 0.900000 Total energy: -2447.045978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.045978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.730836 (E_RNA) where: Base-Base interactions energy: -1663.310 where: short stacking energy: -720.052 Base-Backbone interact. energy: -2.593 local terms energy: -785.827442 where: bonds (distance) C4'-P energy: -142.415 bonds (distance) P-C4' energy: -143.326 flat angles C4'-P-C4' energy: -162.361 flat angles P-C4'-P energy: -113.040 tors. eta vs tors. theta energy: -224.686 Dist. restrs. and SS energy: 4.685 (S_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: 179 Temperature: 0.950000 Total energy: -2280.443885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.443885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.397868 (E_RNA) where: Base-Base interactions energy: -1581.700 where: short stacking energy: -656.596 Base-Backbone interact. energy: -4.689 local terms energy: -696.008931 where: bonds (distance) C4'-P energy: -122.131 bonds (distance) P-C4' energy: -130.874 flat angles C4'-P-C4' energy: -144.498 flat angles P-C4'-P energy: -104.275 tors. eta vs tors. theta energy: -194.231 Dist. restrs. and SS energy: 1.954 (S_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: 179 Temperature: 1.000000 Total energy: -2135.961601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.961601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.461176 (E_RNA) where: Base-Base interactions energy: -1427.585 where: short stacking energy: -626.497 Base-Backbone interact. energy: 1.841 local terms energy: -715.717841 where: bonds (distance) C4'-P energy: -132.717 bonds (distance) P-C4' energy: -149.093 flat angles C4'-P-C4' energy: -149.695 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -193.920 Dist. restrs. and SS energy: 5.500 (S_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: -2038.354206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.354206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.346763 (E_RNA) where: Base-Base interactions energy: -1360.767 where: short stacking energy: -597.196 Base-Backbone interact. energy: -5.607 local terms energy: -672.972866 where: bonds (distance) C4'-P energy: -125.899 bonds (distance) P-C4' energy: -128.361 flat angles C4'-P-C4' energy: -137.915 flat angles P-C4'-P energy: -99.146 tors. eta vs tors. theta energy: -181.651 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1909.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.346484 (E_RNA) where: Base-Base interactions energy: -1270.906 where: short stacking energy: -563.160 Base-Backbone interact. energy: -3.484 local terms energy: -637.956091 where: bonds (distance) C4'-P energy: -123.579 bonds (distance) P-C4' energy: -129.619 flat angles C4'-P-C4' energy: -138.694 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -162.854 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1727.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.795685 (E_RNA) where: Base-Base interactions energy: -1122.133 where: short stacking energy: -466.835 Base-Backbone interact. energy: -5.228 local terms energy: -606.434763 where: bonds (distance) C4'-P energy: -114.076 bonds (distance) P-C4' energy: -133.078 flat angles C4'-P-C4' energy: -125.019 flat angles P-C4'-P energy: -94.424 tors. eta vs tors. theta energy: -139.838 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1616.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.810311 (E_RNA) where: Base-Base interactions energy: -1062.019 where: short stacking energy: -468.095 Base-Backbone interact. energy: 7.685 local terms energy: -564.475857 where: bonds (distance) C4'-P energy: -114.883 bonds (distance) P-C4' energy: -114.818 flat angles C4'-P-C4' energy: -122.268 flat angles P-C4'-P energy: -81.220 tors. eta vs tors. theta energy: -131.287 Dist. restrs. and SS energy: 2.250 (S_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: 179 Temperature: 1.250000 Total energy: -1387.739536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.739536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.371181 (E_RNA) where: Base-Base interactions energy: -876.222 where: short stacking energy: -368.669 Base-Backbone interact. energy: 0.231 local terms energy: -516.379954 where: bonds (distance) C4'-P energy: -107.365 bonds (distance) P-C4' energy: -116.275 flat angles C4'-P-C4' energy: -128.860 flat angles P-C4'-P energy: -70.611 tors. eta vs tors. theta energy: -93.268 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1340.766273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.766273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.268139 (E_RNA) where: Base-Base interactions energy: -866.063 where: short stacking energy: -348.355 Base-Backbone interact. energy: -2.165 local terms energy: -486.040306 where: bonds (distance) C4'-P energy: -111.477 bonds (distance) P-C4' energy: -111.141 flat angles C4'-P-C4' energy: -121.870 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -88.152 Dist. restrs. and SS energy: 13.502 (S_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: -1349.522410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.522410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.765403 (E_RNA) where: Base-Base interactions energy: -892.285 where: short stacking energy: -361.709 Base-Backbone interact. energy: -1.752 local terms energy: -457.728162 where: bonds (distance) C4'-P energy: -96.820 bonds (distance) P-C4' energy: -134.552 flat angles C4'-P-C4' energy: -92.809 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -71.009 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2439.314344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.314344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.915953 (E_RNA) where: Base-Base interactions energy: -1672.627 where: short stacking energy: -729.446 Base-Backbone interact. energy: -5.471 local terms energy: -765.818096 where: bonds (distance) C4'-P energy: -128.130 bonds (distance) P-C4' energy: -143.560 flat angles C4'-P-C4' energy: -159.193 flat angles P-C4'-P energy: -107.384 tors. eta vs tors. theta energy: -227.551 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2271.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.313369 (E_RNA) where: Base-Base interactions energy: -1532.535 where: short stacking energy: -650.450 Base-Backbone interact. energy: -5.529 local terms energy: -736.249416 where: bonds (distance) C4'-P energy: -146.816 bonds (distance) P-C4' energy: -135.995 flat angles C4'-P-C4' energy: -150.447 flat angles P-C4'-P energy: -103.877 tors. eta vs tors. theta energy: -199.115 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2144.825319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.825319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.705885 (E_RNA) where: Base-Base interactions energy: -1448.779 where: short stacking energy: -629.059 Base-Backbone interact. energy: 1.550 local terms energy: -701.476959 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -144.687 flat angles C4'-P-C4' energy: -146.443 flat angles P-C4'-P energy: -104.920 tors. eta vs tors. theta energy: -186.136 Dist. restrs. and SS energy: 3.881 (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: 180 Temperature: 1.050000 Total energy: -2032.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.285041 (E_RNA) where: Base-Base interactions energy: -1383.617 where: short stacking energy: -627.985 Base-Backbone interact. energy: -4.469 local terms energy: -646.199190 where: bonds (distance) C4'-P energy: -103.518 bonds (distance) P-C4' energy: -140.036 flat angles C4'-P-C4' energy: -147.557 flat angles P-C4'-P energy: -81.619 tors. eta vs tors. theta energy: -173.470 Dist. restrs. and SS energy: 1.962 (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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1970.793858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.793858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.348308 (E_RNA) where: Base-Base interactions energy: -1314.517 where: short stacking energy: -579.002 Base-Backbone interact. energy: -2.421 local terms energy: -655.410451 where: bonds (distance) C4'-P energy: -108.052 bonds (distance) P-C4' energy: -132.073 flat angles C4'-P-C4' energy: -142.306 flat angles P-C4'-P energy: -97.270 tors. eta vs tors. theta energy: -175.709 Dist. restrs. and SS energy: 1.554 (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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1798.757238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.757238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.079956 (E_RNA) where: Base-Base interactions energy: -1205.426 where: short stacking energy: -524.530 Base-Backbone interact. energy: 1.261 local terms energy: -602.914964 where: bonds (distance) C4'-P energy: -118.687 bonds (distance) P-C4' energy: -119.765 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -88.741 tors. eta vs tors. theta energy: -135.468 Dist. restrs. and SS energy: 8.323 (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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1626.839344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.839344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.879021 (E_RNA) where: Base-Base interactions energy: -1047.348 where: short stacking energy: -478.329 Base-Backbone interact. energy: 1.840 local terms energy: -585.370740 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -134.897 flat angles C4'-P-C4' energy: -118.473 flat angles P-C4'-P energy: -79.057 tors. eta vs tors. theta energy: -124.097 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1444.695173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.695173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.246779 (E_RNA) where: Base-Base interactions energy: -932.999 where: short stacking energy: -394.927 Base-Backbone interact. energy: 0.144 local terms energy: -523.391610 where: bonds (distance) C4'-P energy: -98.415 bonds (distance) P-C4' energy: -129.808 flat angles C4'-P-C4' energy: -127.645 flat angles P-C4'-P energy: -88.474 tors. eta vs tors. theta energy: -79.050 Dist. restrs. and SS energy: 11.552 (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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1302.446233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.446233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.292996 (E_RNA) where: Base-Base interactions energy: -871.677 where: short stacking energy: -372.155 Base-Backbone interact. energy: -1.565 local terms energy: -438.051220 where: bonds (distance) C4'-P energy: -100.946 bonds (distance) P-C4' energy: -105.345 flat angles C4'-P-C4' energy: -101.406 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -75.967 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1352.350198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.350198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.601322 (E_RNA) where: Base-Base interactions energy: -881.344 where: short stacking energy: -347.180 Base-Backbone interact. energy: -0.949 local terms energy: -476.308398 where: bonds (distance) C4'-P energy: -78.210 bonds (distance) P-C4' energy: -111.901 flat angles C4'-P-C4' energy: -109.734 flat angles P-C4'-P energy: -84.796 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: 6.251 (S_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: 181 Temperature: 0.900000 Total energy: -2421.825118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.825118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.941876 (E_RNA) where: Base-Base interactions energy: -1674.062 where: short stacking energy: -698.970 Base-Backbone interact. energy: -1.118 local terms energy: -751.761226 where: bonds (distance) C4'-P energy: -138.354 bonds (distance) P-C4' energy: -124.950 flat angles C4'-P-C4' energy: -154.237 flat angles P-C4'-P energy: -109.201 tors. eta vs tors. theta energy: -225.019 Dist. restrs. and SS energy: 5.117 (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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2263.010271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.010271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.430908 (E_RNA) where: Base-Base interactions energy: -1533.810 where: short stacking energy: -621.927 Base-Backbone interact. energy: -5.740 local terms energy: -724.880384 where: bonds (distance) C4'-P energy: -135.717 bonds (distance) P-C4' energy: -142.416 flat angles C4'-P-C4' energy: -156.987 flat angles P-C4'-P energy: -103.430 tors. eta vs tors. theta energy: -186.330 Dist. restrs. and SS energy: 1.421 (S_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: 181 Temperature: 1.000000 Total energy: -2137.777440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.777440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.761912 (E_RNA) where: Base-Base interactions energy: -1458.155 where: short stacking energy: -622.627 Base-Backbone interact. energy: -4.363 local terms energy: -679.243787 where: bonds (distance) C4'-P energy: -126.146 bonds (distance) P-C4' energy: -127.842 flat angles C4'-P-C4' energy: -147.865 flat angles P-C4'-P energy: -95.171 tors. eta vs tors. theta energy: -182.221 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2033.419780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.419780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.715252 (E_RNA) where: Base-Base interactions energy: -1388.141 where: short stacking energy: -609.801 Base-Backbone interact. energy: 0.596 local terms energy: -647.170450 where: bonds (distance) C4'-P energy: -114.891 bonds (distance) P-C4' energy: -115.949 flat angles C4'-P-C4' energy: -148.768 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -181.799 Dist. restrs. and SS energy: 1.295 (S_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: 181 Temperature: 1.100000 Total energy: -1937.283509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.283509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.117136 (E_RNA) where: Base-Base interactions energy: -1285.721 where: short stacking energy: -557.650 Base-Backbone interact. energy: -3.164 local terms energy: -650.231769 where: bonds (distance) C4'-P energy: -117.580 bonds (distance) P-C4' energy: -124.202 flat angles C4'-P-C4' energy: -138.047 flat angles P-C4'-P energy: -92.920 tors. eta vs tors. theta energy: -177.482 Dist. restrs. and SS energy: 1.834 (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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1698.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.148136 (E_RNA) where: Base-Base interactions energy: -1065.987 where: short stacking energy: -472.298 Base-Backbone interact. energy: 0.292 local terms energy: -640.452897 where: bonds (distance) C4'-P energy: -123.235 bonds (distance) P-C4' energy: -132.038 flat angles C4'-P-C4' energy: -133.847 flat angles P-C4'-P energy: -116.048 tors. eta vs tors. theta energy: -135.283 Dist. restrs. and SS energy: 7.228 (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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1712.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.325990 (E_RNA) where: Base-Base interactions energy: -1163.426 where: short stacking energy: -471.763 Base-Backbone interact. energy: -3.353 local terms energy: -558.547070 where: bonds (distance) C4'-P energy: -108.129 bonds (distance) P-C4' energy: -119.128 flat angles C4'-P-C4' energy: -139.334 flat angles P-C4'-P energy: -71.049 tors. eta vs tors. theta energy: -120.908 Dist. restrs. and SS energy: 12.402 (S_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: 181 Temperature: 1.250000 Total energy: -1467.301215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.301215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.546732 (E_RNA) where: Base-Base interactions energy: -937.925 where: short stacking energy: -367.926 Base-Backbone interact. energy: -1.187 local terms energy: -531.433872 where: bonds (distance) C4'-P energy: -114.695 bonds (distance) P-C4' energy: -135.060 flat angles C4'-P-C4' energy: -108.274 flat angles P-C4'-P energy: -76.988 tors. eta vs tors. theta energy: -96.416 Dist. restrs. and SS energy: 3.246 (S_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: 181 Temperature: 1.300000 Total energy: -1386.101998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.101998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.334591 (E_RNA) where: Base-Base interactions energy: -913.826 where: short stacking energy: -372.781 Base-Backbone interact. energy: -3.351 local terms energy: -477.157454 where: bonds (distance) C4'-P energy: -125.922 bonds (distance) P-C4' energy: -119.361 flat angles C4'-P-C4' energy: -115.299 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 8.233 (S_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: -1329.220009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.220009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.103991 (E_RNA) where: Base-Base interactions energy: -864.389 where: short stacking energy: -372.284 Base-Backbone interact. energy: 4.655 local terms energy: -473.369937 where: bonds (distance) C4'-P energy: -115.936 bonds (distance) P-C4' energy: -113.854 flat angles C4'-P-C4' energy: -109.118 flat angles P-C4'-P energy: -56.011 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 3.884 (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: 182 Temperature: 0.900000 Total energy: -2450.949518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.949518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.592881 (E_RNA) where: Base-Base interactions energy: -1690.640 where: short stacking energy: -735.577 Base-Backbone interact. energy: -2.563 local terms energy: -763.390464 where: bonds (distance) C4'-P energy: -141.632 bonds (distance) P-C4' energy: -142.619 flat angles C4'-P-C4' energy: -156.793 flat angles P-C4'-P energy: -98.709 tors. eta vs tors. theta energy: -223.636 Dist. restrs. and SS energy: 5.643 (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: 182 Temperature: 0.950000 Total energy: -2237.811518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.811518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.630626 (E_RNA) where: Base-Base interactions energy: -1505.739 where: short stacking energy: -641.735 Base-Backbone interact. energy: -4.688 local terms energy: -731.203559 where: bonds (distance) C4'-P energy: -138.487 bonds (distance) P-C4' energy: -147.675 flat angles C4'-P-C4' energy: -145.377 flat angles P-C4'-P energy: -114.745 tors. eta vs tors. theta energy: -184.919 Dist. restrs. and SS energy: 3.819 (S_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: 182 Temperature: 1.000000 Total energy: -2154.585687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.585687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.248721 (E_RNA) where: Base-Base interactions energy: -1448.046 where: short stacking energy: -659.300 Base-Backbone interact. energy: -1.944 local terms energy: -710.259152 where: bonds (distance) C4'-P energy: -118.211 bonds (distance) P-C4' energy: -136.194 flat angles C4'-P-C4' energy: -158.211 flat angles P-C4'-P energy: -99.959 tors. eta vs tors. theta energy: -197.685 Dist. restrs. and SS energy: 5.663 (S_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: -2041.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.994797 (E_RNA) where: Base-Base interactions energy: -1373.762 where: short stacking energy: -630.107 Base-Backbone interact. energy: -0.342 local terms energy: -668.890686 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -136.062 flat angles C4'-P-C4' energy: -148.915 flat angles P-C4'-P energy: -106.303 tors. eta vs tors. theta energy: -176.181 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1977.588422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.588422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.888306 (E_RNA) where: Base-Base interactions energy: -1308.450 where: short stacking energy: -591.036 Base-Backbone interact. energy: 0.908 local terms energy: -674.346420 where: bonds (distance) C4'-P energy: -127.255 bonds (distance) P-C4' energy: -134.652 flat angles C4'-P-C4' energy: -142.924 flat angles P-C4'-P energy: -89.828 tors. eta vs tors. theta energy: -179.688 Dist. restrs. and SS energy: 4.300 (S_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: 182 Temperature: 1.150000 Total energy: -1694.418620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.418620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.005995 (E_RNA) where: Base-Base interactions energy: -1114.522 where: short stacking energy: -473.569 Base-Backbone interact. energy: -1.442 local terms energy: -581.042244 where: bonds (distance) C4'-P energy: -119.228 bonds (distance) P-C4' energy: -117.599 flat angles C4'-P-C4' energy: -135.741 flat angles P-C4'-P energy: -76.609 tors. eta vs tors. theta energy: -131.866 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1664.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.605337 (E_RNA) where: Base-Base interactions energy: -1094.770 where: short stacking energy: -439.255 Base-Backbone interact. energy: 3.305 local terms energy: -581.140110 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -136.687 flat angles C4'-P-C4' energy: -111.874 flat angles P-C4'-P energy: -88.284 tors. eta vs tors. theta energy: -120.807 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: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1523.140066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.140066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.313940 (E_RNA) where: Base-Base interactions energy: -1013.167 where: short stacking energy: -410.524 Base-Backbone interact. energy: 1.020 local terms energy: -513.166831 where: bonds (distance) C4'-P energy: -106.513 bonds (distance) P-C4' energy: -110.783 flat angles C4'-P-C4' energy: -116.630 flat angles P-C4'-P energy: -68.742 tors. eta vs tors. theta energy: -110.500 Dist. restrs. and SS energy: 2.174 (S_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: 182 Temperature: 1.300000 Total energy: -1444.226208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.226208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.629497 (E_RNA) where: Base-Base interactions energy: -942.518 where: short stacking energy: -407.201 Base-Backbone interact. energy: -0.038 local terms energy: -508.074168 where: bonds (distance) C4'-P energy: -99.967 bonds (distance) P-C4' energy: -109.694 flat angles C4'-P-C4' energy: -122.373 flat angles P-C4'-P energy: -77.955 tors. eta vs tors. theta energy: -98.085 Dist. restrs. and SS energy: 6.403 (S_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: 182 Temperature: 1.350000 Total energy: -1306.777153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.777153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.942863 (E_RNA) where: Base-Base interactions energy: -839.620 where: short stacking energy: -325.736 Base-Backbone interact. energy: -2.699 local terms energy: -469.624095 where: bonds (distance) C4'-P energy: -92.788 bonds (distance) P-C4' energy: -122.767 flat angles C4'-P-C4' energy: -114.042 flat angles P-C4'-P energy: -80.564 tors. eta vs tors. theta energy: -59.462 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2445.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.552452 (E_RNA) where: Base-Base interactions energy: -1666.768 where: short stacking energy: -718.374 Base-Backbone interact. energy: -6.461 local terms energy: -778.323757 where: bonds (distance) C4'-P energy: -143.442 bonds (distance) P-C4' energy: -142.020 flat angles C4'-P-C4' energy: -166.378 flat angles P-C4'-P energy: -102.119 tors. eta vs tors. theta energy: -224.366 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: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2233.389233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.389233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.420075 (E_RNA) where: Base-Base interactions energy: -1517.921 where: short stacking energy: -638.951 Base-Backbone interact. energy: -3.832 local terms energy: -715.667246 where: bonds (distance) C4'-P energy: -143.374 bonds (distance) P-C4' energy: -139.177 flat angles C4'-P-C4' energy: -136.225 flat angles P-C4'-P energy: -106.519 tors. eta vs tors. theta energy: -190.373 Dist. restrs. and SS energy: 4.031 (S_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: 183 Temperature: 1.000000 Total energy: -2170.775217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.775217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.786046 (E_RNA) where: Base-Base interactions energy: -1475.781 where: short stacking energy: -624.060 Base-Backbone interact. energy: -2.387 local terms energy: -697.618107 where: bonds (distance) C4'-P energy: -132.413 bonds (distance) P-C4' energy: -138.605 flat angles C4'-P-C4' energy: -146.478 flat angles P-C4'-P energy: -94.750 tors. eta vs tors. theta energy: -185.371 Dist. restrs. and SS energy: 5.011 (S_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: -2034.933923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.933923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.404556 (E_RNA) where: Base-Base interactions energy: -1340.065 where: short stacking energy: -592.399 Base-Backbone interact. energy: -1.690 local terms energy: -694.648738 where: bonds (distance) C4'-P energy: -139.368 bonds (distance) P-C4' energy: -122.215 flat angles C4'-P-C4' energy: -145.531 flat angles P-C4'-P energy: -107.718 tors. eta vs tors. theta energy: -179.816 Dist. restrs. and SS energy: 1.471 (S_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: 183 Temperature: 1.100000 Total energy: -1946.061134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.061134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.901841 (E_RNA) where: Base-Base interactions energy: -1302.856 where: short stacking energy: -563.215 Base-Backbone interact. energy: 1.055 local terms energy: -646.100643 where: bonds (distance) C4'-P energy: -107.068 bonds (distance) P-C4' energy: -133.048 flat angles C4'-P-C4' energy: -147.023 flat angles P-C4'-P energy: -87.991 tors. eta vs tors. theta energy: -170.971 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1779.250860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.250860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.988812 (E_RNA) where: Base-Base interactions energy: -1159.650 where: short stacking energy: -494.495 Base-Backbone interact. energy: -1.750 local terms energy: -619.589261 where: bonds (distance) C4'-P energy: -108.833 bonds (distance) P-C4' energy: -141.960 flat angles C4'-P-C4' energy: -139.281 flat angles P-C4'-P energy: -75.124 tors. eta vs tors. theta energy: -154.391 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1625.893219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.893219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.006511 (E_RNA) where: Base-Base interactions energy: -1059.211 where: short stacking energy: -420.937 Base-Backbone interact. energy: -0.459 local terms energy: -575.336628 where: bonds (distance) C4'-P energy: -118.650 bonds (distance) P-C4' energy: -128.394 flat angles C4'-P-C4' energy: -133.758 flat angles P-C4'-P energy: -85.377 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: 9.113 (S_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: 183 Temperature: 1.250000 Total energy: -1508.560615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.560615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.409338 (E_RNA) where: Base-Base interactions energy: -985.954 where: short stacking energy: -419.706 Base-Backbone interact. energy: -3.332 local terms energy: -525.122617 where: bonds (distance) C4'-P energy: -104.263 bonds (distance) P-C4' energy: -101.119 flat angles C4'-P-C4' energy: -132.259 flat angles P-C4'-P energy: -73.478 tors. eta vs tors. theta energy: -114.003 Dist. restrs. and SS energy: 5.849 (S_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: 183 Temperature: 1.300000 Total energy: -1454.869203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.869203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.928720 (E_RNA) where: Base-Base interactions energy: -973.456 where: short stacking energy: -410.703 Base-Backbone interact. energy: -3.632 local terms energy: -485.840902 where: bonds (distance) C4'-P energy: -104.916 bonds (distance) P-C4' energy: -111.090 flat angles C4'-P-C4' energy: -106.977 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -87.964 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1366.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.180725 (E_RNA) where: Base-Base interactions energy: -896.219 where: short stacking energy: -360.455 Base-Backbone interact. energy: 0.326 local terms energy: -475.287359 where: bonds (distance) C4'-P energy: -110.566 bonds (distance) P-C4' energy: -117.587 flat angles C4'-P-C4' energy: -109.284 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -91.023 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2432.805291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.805291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.817352 (E_RNA) where: Base-Base interactions energy: -1646.720 where: short stacking energy: -712.601 Base-Backbone interact. energy: -6.229 local terms energy: -784.867707 where: bonds (distance) C4'-P energy: -145.916 bonds (distance) P-C4' energy: -155.165 flat angles C4'-P-C4' energy: -157.722 flat angles P-C4'-P energy: -104.477 tors. eta vs tors. theta energy: -221.588 Dist. restrs. and SS energy: 5.012 (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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2214.136384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.136384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.669342 (E_RNA) where: Base-Base interactions energy: -1516.824 where: short stacking energy: -630.279 Base-Backbone interact. energy: -6.234 local terms energy: -697.611085 where: bonds (distance) C4'-P energy: -136.265 bonds (distance) P-C4' energy: -131.674 flat angles C4'-P-C4' energy: -147.751 flat angles P-C4'-P energy: -93.881 tors. eta vs tors. theta energy: -188.041 Dist. restrs. and SS energy: 6.533 (S_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: 184 Temperature: 1.000000 Total energy: -2159.710117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.710117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.939134 (E_RNA) where: Base-Base interactions energy: -1448.538 where: short stacking energy: -632.704 Base-Backbone interact. energy: 1.526 local terms energy: -716.927237 where: bonds (distance) C4'-P energy: -142.511 bonds (distance) P-C4' energy: -126.815 flat angles C4'-P-C4' energy: -147.789 flat angles P-C4'-P energy: -104.077 tors. eta vs tors. theta energy: -195.735 Dist. restrs. and SS energy: 4.229 (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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1986.581043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.581043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.174357 (E_RNA) where: Base-Base interactions energy: -1310.835 where: short stacking energy: -578.653 Base-Backbone interact. energy: -2.880 local terms energy: -674.459766 where: bonds (distance) C4'-P energy: -129.506 bonds (distance) P-C4' energy: -138.091 flat angles C4'-P-C4' energy: -141.525 flat angles P-C4'-P energy: -95.168 tors. eta vs tors. theta energy: -170.171 Dist. restrs. and SS energy: 1.593 (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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2030.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.901375 (E_RNA) where: Base-Base interactions energy: -1401.598 where: short stacking energy: -593.213 Base-Backbone interact. energy: -1.589 local terms energy: -630.714277 where: bonds (distance) C4'-P energy: -115.290 bonds (distance) P-C4' energy: -115.895 flat angles C4'-P-C4' energy: -142.026 flat angles P-C4'-P energy: -74.930 tors. eta vs tors. theta energy: -182.573 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1812.141231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.141231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.476070 (E_RNA) where: Base-Base interactions energy: -1180.880 where: short stacking energy: -500.246 Base-Backbone interact. energy: -1.395 local terms energy: -631.200291 where: bonds (distance) C4'-P energy: -107.084 bonds (distance) P-C4' energy: -131.713 flat angles C4'-P-C4' energy: -136.483 flat angles P-C4'-P energy: -102.730 tors. eta vs tors. theta energy: -153.191 Dist. restrs. and SS energy: 1.335 (S_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: 184 Temperature: 1.200000 Total energy: -1683.396772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.396772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.686604 (E_RNA) where: Base-Base interactions energy: -1136.634 where: short stacking energy: -487.334 Base-Backbone interact. energy: -5.935 local terms energy: -547.117683 where: bonds (distance) C4'-P energy: -107.396 bonds (distance) P-C4' energy: -120.738 flat angles C4'-P-C4' energy: -124.831 flat angles P-C4'-P energy: -83.290 tors. eta vs tors. theta energy: -110.863 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1478.387014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.387014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.280739 (E_RNA) where: Base-Base interactions energy: -1026.387 where: short stacking energy: -418.447 Base-Backbone interact. energy: 3.249 local terms energy: -460.143504 where: bonds (distance) C4'-P energy: -91.917 bonds (distance) P-C4' energy: -118.828 flat angles C4'-P-C4' energy: -105.349 flat angles P-C4'-P energy: -54.779 tors. eta vs tors. theta energy: -89.270 Dist. restrs. and SS energy: 4.894 (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: 184 Temperature: 1.300000 Total energy: -1433.499005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.499005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.592561 (E_RNA) where: Base-Base interactions energy: -955.104 where: short stacking energy: -395.178 Base-Backbone interact. energy: -1.634 local terms energy: -485.854365 where: bonds (distance) C4'-P energy: -104.452 bonds (distance) P-C4' energy: -111.956 flat angles C4'-P-C4' energy: -119.698 flat angles P-C4'-P energy: -56.373 tors. eta vs tors. theta energy: -93.376 Dist. restrs. and SS energy: 9.094 (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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1354.155327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.155327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.906110 (E_RNA) where: Base-Base interactions energy: -879.546 where: short stacking energy: -369.909 Base-Backbone interact. energy: -1.173 local terms energy: -481.187103 where: bonds (distance) C4'-P energy: -105.118 bonds (distance) P-C4' energy: -104.019 flat angles C4'-P-C4' energy: -129.485 flat angles P-C4'-P energy: -73.936 tors. eta vs tors. theta energy: -68.630 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2425.302817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.447216 (E_RNA) where: Base-Base interactions energy: -1640.479 where: short stacking energy: -712.095 Base-Backbone interact. energy: -3.955 local terms energy: -786.013518 where: bonds (distance) C4'-P energy: -137.095 bonds (distance) P-C4' energy: -139.240 flat angles C4'-P-C4' energy: -159.239 flat angles P-C4'-P energy: -119.998 tors. eta vs tors. theta energy: -230.441 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: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2231.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.272112 (E_RNA) where: Base-Base interactions energy: -1511.308 where: short stacking energy: -626.425 Base-Backbone interact. energy: -5.156 local terms energy: -716.808798 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -150.694 flat angles P-C4'-P energy: -104.900 tors. eta vs tors. theta energy: -193.435 Dist. restrs. and SS energy: 2.039 (S_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: 185 Temperature: 1.000000 Total energy: -2155.591217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.591217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.353705 (E_RNA) where: Base-Base interactions energy: -1481.372 where: short stacking energy: -638.001 Base-Backbone interact. energy: -1.916 local terms energy: -678.065537 where: bonds (distance) C4'-P energy: -127.042 bonds (distance) P-C4' energy: -133.425 flat angles C4'-P-C4' energy: -147.070 flat angles P-C4'-P energy: -89.712 tors. eta vs tors. theta energy: -180.817 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2073.144388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.144388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.130885 (E_RNA) where: Base-Base interactions energy: -1403.436 where: short stacking energy: -621.126 Base-Backbone interact. energy: -2.451 local terms energy: -669.244371 where: bonds (distance) C4'-P energy: -105.360 bonds (distance) P-C4' energy: -131.269 flat angles C4'-P-C4' energy: -142.530 flat angles P-C4'-P energy: -94.295 tors. eta vs tors. theta energy: -195.790 Dist. restrs. and SS energy: 1.986 (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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1988.409381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.409381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.445205 (E_RNA) where: Base-Base interactions energy: -1307.386 where: short stacking energy: -590.131 Base-Backbone interact. energy: -1.966 local terms energy: -682.093523 where: bonds (distance) C4'-P energy: -130.664 bonds (distance) P-C4' energy: -139.267 flat angles C4'-P-C4' energy: -146.564 flat angles P-C4'-P energy: -91.487 tors. eta vs tors. theta energy: -174.110 Dist. restrs. and SS energy: 3.036 (S_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: 185 Temperature: 1.150000 Total energy: -1761.658461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.218221 (E_RNA) where: Base-Base interactions energy: -1176.385 where: short stacking energy: -508.416 Base-Backbone interact. energy: -5.290 local terms energy: -582.543334 where: bonds (distance) C4'-P energy: -116.467 bonds (distance) P-C4' energy: -111.093 flat angles C4'-P-C4' energy: -141.766 flat angles P-C4'-P energy: -67.115 tors. eta vs tors. theta energy: -146.102 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1704.523186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.523186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.016202 (E_RNA) where: Base-Base interactions energy: -1143.442 where: short stacking energy: -451.205 Base-Backbone interact. energy: -0.172 local terms energy: -571.402492 where: bonds (distance) C4'-P energy: -126.010 bonds (distance) P-C4' energy: -128.326 flat angles C4'-P-C4' energy: -131.252 flat angles P-C4'-P energy: -71.530 tors. eta vs tors. theta energy: -114.284 Dist. restrs. and SS energy: 10.493 (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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1527.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.462177 (E_RNA) where: Base-Base interactions energy: -975.114 where: short stacking energy: -398.254 Base-Backbone interact. energy: -4.430 local terms energy: -549.917857 where: bonds (distance) C4'-P energy: -103.864 bonds (distance) P-C4' energy: -131.645 flat angles C4'-P-C4' energy: -127.631 flat angles P-C4'-P energy: -92.954 tors. eta vs tors. theta energy: -93.824 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1352.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.875209 (E_RNA) where: Base-Base interactions energy: -880.042 where: short stacking energy: -400.551 Base-Backbone interact. energy: 4.533 local terms energy: -487.366171 where: bonds (distance) C4'-P energy: -110.882 bonds (distance) P-C4' energy: -100.434 flat angles C4'-P-C4' energy: -104.263 flat angles P-C4'-P energy: -73.363 tors. eta vs tors. theta energy: -98.424 Dist. restrs. and SS energy: 10.549 (S_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: -1344.104934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.309629 (E_RNA) where: Base-Base interactions energy: -874.284 where: short stacking energy: -355.991 Base-Backbone interact. energy: 5.030 local terms energy: -478.055487 where: bonds (distance) C4'-P energy: -106.420 bonds (distance) P-C4' energy: -125.285 flat angles C4'-P-C4' energy: -105.345 flat angles P-C4'-P energy: -70.574 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 3.205 (S_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: 186 Temperature: 0.900000 Total energy: -2446.498588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.498588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.714395 (E_RNA) where: Base-Base interactions energy: -1647.630 where: short stacking energy: -718.911 Base-Backbone interact. energy: -3.494 local terms energy: -801.591001 where: bonds (distance) C4'-P energy: -134.868 bonds (distance) P-C4' energy: -147.579 flat angles C4'-P-C4' energy: -164.951 flat angles P-C4'-P energy: -121.469 tors. eta vs tors. theta energy: -232.723 Dist. restrs. and SS energy: 6.216 (S_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: 186 Temperature: 0.950000 Total energy: -2221.160390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.160390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.074123 (E_RNA) where: Base-Base interactions energy: -1493.600 where: short stacking energy: -644.771 Base-Backbone interact. energy: -4.317 local terms energy: -726.156916 where: bonds (distance) C4'-P energy: -140.274 bonds (distance) P-C4' energy: -131.251 flat angles C4'-P-C4' energy: -155.095 flat angles P-C4'-P energy: -98.269 tors. eta vs tors. theta energy: -201.267 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2113.945907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.945907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.171669 (E_RNA) where: Base-Base interactions energy: -1417.156 where: short stacking energy: -620.526 Base-Backbone interact. energy: -0.283 local terms energy: -701.732267 where: bonds (distance) C4'-P energy: -133.392 bonds (distance) P-C4' energy: -121.121 flat angles C4'-P-C4' energy: -150.122 flat angles P-C4'-P energy: -99.745 tors. eta vs tors. theta energy: -197.353 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2085.045439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.045439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.442096 (E_RNA) where: Base-Base interactions energy: -1376.204 where: short stacking energy: -570.203 Base-Backbone interact. energy: 2.780 local terms energy: -714.018970 where: bonds (distance) C4'-P energy: -145.316 bonds (distance) P-C4' energy: -140.629 flat angles C4'-P-C4' energy: -152.670 flat angles P-C4'-P energy: -93.035 tors. eta vs tors. theta energy: -182.369 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2002.054075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.054075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.338923 (E_RNA) where: Base-Base interactions energy: -1353.527 where: short stacking energy: -610.161 Base-Backbone interact. energy: 1.683 local terms energy: -652.494806 where: bonds (distance) C4'-P energy: -122.304 bonds (distance) P-C4' energy: -113.983 flat angles C4'-P-C4' energy: -146.843 flat angles P-C4'-P energy: -94.443 tors. eta vs tors. theta energy: -174.921 Dist. restrs. and SS energy: 2.285 (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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1740.935051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.935051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.469512 (E_RNA) where: Base-Base interactions energy: -1156.737 where: short stacking energy: -516.104 Base-Backbone interact. energy: -1.739 local terms energy: -583.993597 where: bonds (distance) C4'-P energy: -99.907 bonds (distance) P-C4' energy: -117.853 flat angles C4'-P-C4' energy: -147.832 flat angles P-C4'-P energy: -72.995 tors. eta vs tors. theta energy: -145.406 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1661.738639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.738639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.721908 (E_RNA) where: Base-Base interactions energy: -1105.842 where: short stacking energy: -466.792 Base-Backbone interact. energy: -3.887 local terms energy: -562.992206 where: bonds (distance) C4'-P energy: -122.147 bonds (distance) P-C4' energy: -129.892 flat angles C4'-P-C4' energy: -124.149 flat angles P-C4'-P energy: -70.780 tors. eta vs tors. theta energy: -116.025 Dist. restrs. and SS energy: 10.983 (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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1482.832774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.832774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.250612 (E_RNA) where: Base-Base interactions energy: -983.569 where: short stacking energy: -414.170 Base-Backbone interact. energy: -1.170 local terms energy: -503.511593 where: bonds (distance) C4'-P energy: -96.835 bonds (distance) P-C4' energy: -115.059 flat angles C4'-P-C4' energy: -128.344 flat angles P-C4'-P energy: -75.095 tors. eta vs tors. theta energy: -88.178 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1346.506807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.506807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.327388 (E_RNA) where: Base-Base interactions energy: -890.529 where: short stacking energy: -350.081 Base-Backbone interact. energy: 4.602 local terms energy: -465.400873 where: bonds (distance) C4'-P energy: -108.534 bonds (distance) P-C4' energy: -114.174 flat angles C4'-P-C4' energy: -110.888 flat angles P-C4'-P energy: -70.825 tors. eta vs tors. theta energy: -60.980 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1297.333918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.333918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.308271 (E_RNA) where: Base-Base interactions energy: -846.655 where: short stacking energy: -388.016 Base-Backbone interact. energy: 1.264 local terms energy: -465.917237 where: bonds (distance) C4'-P energy: -88.503 bonds (distance) P-C4' energy: -108.994 flat angles C4'-P-C4' energy: -105.825 flat angles P-C4'-P energy: -72.319 tors. eta vs tors. theta energy: -90.276 Dist. restrs. and SS energy: 13.974 (S_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: 187 Temperature: 0.900000 Total energy: -2449.802625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.802625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.020131 (E_RNA) where: Base-Base interactions energy: -1649.588 where: short stacking energy: -734.096 Base-Backbone interact. energy: 1.101 local terms energy: -806.533363 where: bonds (distance) C4'-P energy: -155.457 bonds (distance) P-C4' energy: -142.570 flat angles C4'-P-C4' energy: -158.861 flat angles P-C4'-P energy: -120.603 tors. eta vs tors. theta energy: -229.043 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2249.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.001441 (E_RNA) where: Base-Base interactions energy: -1528.222 where: short stacking energy: -645.696 Base-Backbone interact. energy: -1.411 local terms energy: -722.368519 where: bonds (distance) C4'-P energy: -126.349 bonds (distance) P-C4' energy: -136.171 flat angles C4'-P-C4' energy: -156.663 flat angles P-C4'-P energy: -100.438 tors. eta vs tors. theta energy: -202.749 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2129.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.085202 (E_RNA) where: Base-Base interactions energy: -1439.307 where: short stacking energy: -625.278 Base-Backbone interact. energy: -4.217 local terms energy: -689.560750 where: bonds (distance) C4'-P energy: -138.908 bonds (distance) P-C4' energy: -130.506 flat angles C4'-P-C4' energy: -140.404 flat angles P-C4'-P energy: -95.539 tors. eta vs tors. theta energy: -184.204 Dist. restrs. and SS energy: 3.804 (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: 187 Temperature: 1.050000 Total energy: -2129.865782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.865782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.190713 (E_RNA) where: Base-Base interactions energy: -1409.923 where: short stacking energy: -636.387 Base-Backbone interact. energy: -2.490 local terms energy: -719.778339 where: bonds (distance) C4'-P energy: -121.092 bonds (distance) P-C4' energy: -132.134 flat angles C4'-P-C4' energy: -159.348 flat angles P-C4'-P energy: -101.390 tors. eta vs tors. theta energy: -205.814 Dist. restrs. and SS energy: 2.325 (S_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: 187 Temperature: 1.100000 Total energy: -1966.878915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.878915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.095950 (E_RNA) where: Base-Base interactions energy: -1327.335 where: short stacking energy: -566.306 Base-Backbone interact. energy: -0.666 local terms energy: -641.095608 where: bonds (distance) C4'-P energy: -129.487 bonds (distance) P-C4' energy: -120.777 flat angles C4'-P-C4' energy: -144.972 flat angles P-C4'-P energy: -87.564 tors. eta vs tors. theta energy: -158.296 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: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1759.317449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.317449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.312126 (E_RNA) where: Base-Base interactions energy: -1196.549 where: short stacking energy: -489.036 Base-Backbone interact. energy: -1.917 local terms energy: -566.845864 where: bonds (distance) C4'-P energy: -101.945 bonds (distance) P-C4' energy: -111.858 flat angles C4'-P-C4' energy: -139.085 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -131.168 Dist. restrs. and SS energy: 5.995 (S_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: 187 Temperature: 1.200000 Total energy: -1683.615086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.615086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.882421 (E_RNA) where: Base-Base interactions energy: -1099.883 where: short stacking energy: -495.602 Base-Backbone interact. energy: -2.082 local terms energy: -582.916590 where: bonds (distance) C4'-P energy: -108.395 bonds (distance) P-C4' energy: -108.606 flat angles C4'-P-C4' energy: -137.108 flat angles P-C4'-P energy: -79.027 tors. eta vs tors. theta energy: -149.781 Dist. restrs. and SS energy: 1.267 (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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1449.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.180313 (E_RNA) where: Base-Base interactions energy: -925.933 where: short stacking energy: -398.390 Base-Backbone interact. energy: -4.643 local terms energy: -521.604997 where: bonds (distance) C4'-P energy: -120.908 bonds (distance) P-C4' energy: -138.173 flat angles C4'-P-C4' energy: -114.934 flat angles P-C4'-P energy: -63.724 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: 2.907 (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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1440.961633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.961633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.812504 (E_RNA) where: Base-Base interactions energy: -965.491 where: short stacking energy: -400.190 Base-Backbone interact. energy: 1.210 local terms energy: -478.531808 where: bonds (distance) C4'-P energy: -90.870 bonds (distance) P-C4' energy: -114.465 flat angles C4'-P-C4' energy: -119.091 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -88.751 Dist. restrs. and SS energy: 1.851 (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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1408.692212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.692212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.817639 (E_RNA) where: Base-Base interactions energy: -934.282 where: short stacking energy: -398.853 Base-Backbone interact. energy: 4.303 local terms energy: -491.838804 where: bonds (distance) C4'-P energy: -104.255 bonds (distance) P-C4' energy: -97.833 flat angles C4'-P-C4' energy: -119.729 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -98.995 Dist. restrs. and SS energy: 13.125 (S_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: 188 Temperature: 0.900000 Total energy: -2446.059580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.059580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.268481 (E_RNA) where: Base-Base interactions energy: -1641.237 where: short stacking energy: -708.789 Base-Backbone interact. energy: -4.911 local terms energy: -806.120085 where: bonds (distance) C4'-P energy: -145.698 bonds (distance) P-C4' energy: -145.877 flat angles C4'-P-C4' energy: -162.934 flat angles P-C4'-P energy: -121.125 tors. eta vs tors. theta energy: -230.487 Dist. restrs. and SS energy: 6.209 (S_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: 188 Temperature: 0.950000 Total energy: -2239.159615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.159615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.507054 (E_RNA) where: Base-Base interactions energy: -1504.137 where: short stacking energy: -668.060 Base-Backbone interact. energy: -1.503 local terms energy: -735.867268 where: bonds (distance) C4'-P energy: -135.821 bonds (distance) P-C4' energy: -142.055 flat angles C4'-P-C4' energy: -149.590 flat angles P-C4'-P energy: -97.131 tors. eta vs tors. theta energy: -211.271 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: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2150.605133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.605133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.297972 (E_RNA) where: Base-Base interactions energy: -1444.949 where: short stacking energy: -637.453 Base-Backbone interact. energy: 2.551 local terms energy: -710.900149 where: bonds (distance) C4'-P energy: -126.854 bonds (distance) P-C4' energy: -122.211 flat angles C4'-P-C4' energy: -162.799 flat angles P-C4'-P energy: -106.503 tors. eta vs tors. theta energy: -192.534 Dist. restrs. and SS energy: 2.693 (S_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: 188 Temperature: 1.050000 Total energy: -2053.978702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.978702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.364259 (E_RNA) where: Base-Base interactions energy: -1382.218 where: short stacking energy: -600.794 Base-Backbone interact. energy: 2.109 local terms energy: -678.255499 where: bonds (distance) C4'-P energy: -138.605 bonds (distance) P-C4' energy: -121.054 flat angles C4'-P-C4' energy: -142.904 flat angles P-C4'-P energy: -98.530 tors. eta vs tors. theta energy: -177.163 Dist. restrs. and SS energy: 4.386 (S_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: 188 Temperature: 1.100000 Total energy: -1922.326251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.326251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.499959 (E_RNA) where: Base-Base interactions energy: -1274.607 where: short stacking energy: -562.549 Base-Backbone interact. energy: 1.695 local terms energy: -652.588566 where: bonds (distance) C4'-P energy: -130.761 bonds (distance) P-C4' energy: -120.204 flat angles C4'-P-C4' energy: -150.739 flat angles P-C4'-P energy: -96.896 tors. eta vs tors. theta energy: -153.988 Dist. restrs. and SS energy: 3.174 (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: 188 Temperature: 1.150000 Total energy: -1801.771755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.771755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.829837 (E_RNA) where: Base-Base interactions energy: -1216.407 where: short stacking energy: -492.416 Base-Backbone interact. energy: -3.610 local terms energy: -585.812394 where: bonds (distance) C4'-P energy: -121.031 bonds (distance) P-C4' energy: -130.159 flat angles C4'-P-C4' energy: -126.020 flat angles P-C4'-P energy: -85.281 tors. eta vs tors. theta energy: -123.321 Dist. restrs. and SS energy: 4.058 (S_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: 188 Temperature: 1.200000 Total energy: -1617.252327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.252327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.576230 (E_RNA) where: Base-Base interactions energy: -1060.911 where: short stacking energy: -460.088 Base-Backbone interact. energy: -2.587 local terms energy: -557.079050 where: bonds (distance) C4'-P energy: -107.686 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -115.887 flat angles P-C4'-P energy: -90.864 tors. eta vs tors. theta energy: -118.639 Dist. restrs. and SS energy: 3.324 (S_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: -1436.004303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.004303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.768507 (E_RNA) where: Base-Base interactions energy: -907.284 where: short stacking energy: -375.583 Base-Backbone interact. energy: 1.483 local terms energy: -534.966647 where: bonds (distance) C4'-P energy: -123.008 bonds (distance) P-C4' energy: -119.094 flat angles C4'-P-C4' energy: -126.599 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -107.420 Dist. restrs. and SS energy: 4.764 (S_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: 188 Temperature: 1.300000 Total energy: -1443.617258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.617258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.610726 (E_RNA) where: Base-Base interactions energy: -972.776 where: short stacking energy: -406.758 Base-Backbone interact. energy: 1.877 local terms energy: -475.711110 where: bonds (distance) C4'-P energy: -103.190 bonds (distance) P-C4' energy: -120.135 flat angles C4'-P-C4' energy: -96.107 flat angles P-C4'-P energy: -65.023 tors. eta vs tors. theta energy: -91.257 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1301.591605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.591605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.088439 (E_RNA) where: Base-Base interactions energy: -838.889 where: short stacking energy: -335.420 Base-Backbone interact. energy: -0.201 local terms energy: -466.998198 where: bonds (distance) C4'-P energy: -113.485 bonds (distance) P-C4' energy: -101.753 flat angles C4'-P-C4' energy: -113.550 flat angles P-C4'-P energy: -60.059 tors. eta vs tors. theta energy: -78.152 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2460.405822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.405822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.026263 (E_RNA) where: Base-Base interactions energy: -1668.301 where: short stacking energy: -727.439 Base-Backbone interact. energy: -5.126 local terms energy: -791.598601 where: bonds (distance) C4'-P energy: -147.889 bonds (distance) P-C4' energy: -152.599 flat angles C4'-P-C4' energy: -160.416 flat angles P-C4'-P energy: -97.943 tors. eta vs tors. theta energy: -232.751 Dist. restrs. and SS energy: 4.620 (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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2232.627426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.627426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.868726 (E_RNA) where: Base-Base interactions energy: -1517.787 where: short stacking energy: -682.391 Base-Backbone interact. energy: -1.270 local terms energy: -714.812492 where: bonds (distance) C4'-P energy: -117.355 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -145.182 flat angles P-C4'-P energy: -100.788 tors. eta vs tors. theta energy: -218.478 Dist. restrs. and SS energy: 1.241 (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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2178.653818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.653818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.571940 (E_RNA) where: Base-Base interactions energy: -1485.593 where: short stacking energy: -631.702 Base-Backbone interact. energy: 4.478 local terms energy: -699.457060 where: bonds (distance) C4'-P energy: -129.024 bonds (distance) P-C4' energy: -124.232 flat angles C4'-P-C4' energy: -150.153 flat angles P-C4'-P energy: -108.058 tors. eta vs tors. theta energy: -187.990 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2052.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.123164 (E_RNA) where: Base-Base interactions energy: -1384.630 where: short stacking energy: -587.874 Base-Backbone interact. energy: -1.871 local terms energy: -671.622342 where: bonds (distance) C4'-P energy: -106.025 bonds (distance) P-C4' energy: -126.930 flat angles C4'-P-C4' energy: -161.097 flat angles P-C4'-P energy: -106.359 tors. eta vs tors. theta energy: -171.212 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1911.186812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.186812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.733482 (E_RNA) where: Base-Base interactions energy: -1262.667 where: short stacking energy: -565.267 Base-Backbone interact. energy: -1.696 local terms energy: -651.370362 where: bonds (distance) C4'-P energy: -115.472 bonds (distance) P-C4' energy: -133.802 flat angles C4'-P-C4' energy: -143.157 flat angles P-C4'-P energy: -98.034 tors. eta vs tors. theta energy: -160.906 Dist. restrs. and SS energy: 4.547 (S_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: -1831.121712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.121712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.277881 (E_RNA) where: Base-Base interactions energy: -1213.015 where: short stacking energy: -500.133 Base-Backbone interact. energy: -2.309 local terms energy: -625.954194 where: bonds (distance) C4'-P energy: -128.666 bonds (distance) P-C4' energy: -132.986 flat angles C4'-P-C4' energy: -147.139 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -138.610 Dist. restrs. and SS energy: 10.156 (S_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: 189 Temperature: 1.200000 Total energy: -1669.642175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.642175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.191702 (E_RNA) where: Base-Base interactions energy: -1063.938 where: short stacking energy: -451.183 Base-Backbone interact. energy: -0.770 local terms energy: -608.483659 where: bonds (distance) C4'-P energy: -131.474 bonds (distance) P-C4' energy: -128.742 flat angles C4'-P-C4' energy: -136.081 flat angles P-C4'-P energy: -78.872 tors. eta vs tors. theta energy: -133.315 Dist. restrs. and SS energy: 3.550 (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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1500.877403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.877403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.532970 (E_RNA) where: Base-Base interactions energy: -976.037 where: short stacking energy: -396.907 Base-Backbone interact. energy: -0.547 local terms energy: -526.948618 where: bonds (distance) C4'-P energy: -115.248 bonds (distance) P-C4' energy: -114.570 flat angles C4'-P-C4' energy: -110.976 flat angles P-C4'-P energy: -87.240 tors. eta vs tors. theta energy: -98.915 Dist. restrs. and SS energy: 2.656 (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: 189 Temperature: 1.300000 Total energy: -1376.853825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.853825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.110719 (E_RNA) where: Base-Base interactions energy: -901.601 where: short stacking energy: -365.393 Base-Backbone interact. energy: -2.190 local terms energy: -478.319261 where: bonds (distance) C4'-P energy: -85.335 bonds (distance) P-C4' energy: -116.107 flat angles C4'-P-C4' energy: -110.264 flat angles P-C4'-P energy: -78.887 tors. eta vs tors. theta energy: -87.726 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1309.257931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.257931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.946139 (E_RNA) where: Base-Base interactions energy: -861.238 where: short stacking energy: -358.221 Base-Backbone interact. energy: 0.025 local terms energy: -450.733367 where: bonds (distance) C4'-P energy: -101.226 bonds (distance) P-C4' energy: -114.177 flat angles C4'-P-C4' energy: -105.526 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -72.078 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2453.787392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.787392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.395871 (E_RNA) where: Base-Base interactions energy: -1669.457 where: short stacking energy: -716.677 Base-Backbone interact. energy: -3.863 local terms energy: -785.076278 where: bonds (distance) C4'-P energy: -145.367 bonds (distance) P-C4' energy: -135.701 flat angles C4'-P-C4' energy: -170.106 flat angles P-C4'-P energy: -104.078 tors. eta vs tors. theta energy: -229.824 Dist. restrs. and SS energy: 4.608 (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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2228.698481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.592324 (E_RNA) where: Base-Base interactions energy: -1484.759 where: short stacking energy: -655.495 Base-Backbone interact. energy: -2.519 local terms energy: -742.314283 where: bonds (distance) C4'-P energy: -125.394 bonds (distance) P-C4' energy: -132.730 flat angles C4'-P-C4' energy: -159.233 flat angles P-C4'-P energy: -114.011 tors. eta vs tors. theta energy: -210.947 Dist. restrs. and SS energy: 0.894 (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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2182.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.931540 (E_RNA) where: Base-Base interactions energy: -1483.850 where: short stacking energy: -641.396 Base-Backbone interact. energy: 1.170 local terms energy: -704.251911 where: bonds (distance) C4'-P energy: -132.267 bonds (distance) P-C4' energy: -132.267 flat angles C4'-P-C4' energy: -148.804 flat angles P-C4'-P energy: -101.578 tors. eta vs tors. theta energy: -189.336 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2037.990004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.990004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.064178 (E_RNA) where: Base-Base interactions energy: -1373.151 where: short stacking energy: -576.549 Base-Backbone interact. energy: 2.982 local terms energy: -671.894383 where: bonds (distance) C4'-P energy: -141.093 bonds (distance) P-C4' energy: -129.902 flat angles C4'-P-C4' energy: -134.256 flat angles P-C4'-P energy: -89.158 tors. eta vs tors. theta energy: -177.484 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1926.624879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.624879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.878787 (E_RNA) where: Base-Base interactions energy: -1307.286 where: short stacking energy: -576.995 Base-Backbone interact. energy: -0.798 local terms energy: -630.794569 where: bonds (distance) C4'-P energy: -99.925 bonds (distance) P-C4' energy: -148.383 flat angles C4'-P-C4' energy: -125.707 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -178.376 Dist. restrs. and SS energy: 12.254 (S_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: -1818.755554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.755554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.714305 (E_RNA) where: Base-Base interactions energy: -1232.867 where: short stacking energy: -519.644 Base-Backbone interact. energy: 0.192 local terms energy: -606.039550 where: bonds (distance) C4'-P energy: -98.379 bonds (distance) P-C4' energy: -121.067 flat angles C4'-P-C4' energy: -146.730 flat angles P-C4'-P energy: -89.621 tors. eta vs tors. theta energy: -150.242 Dist. restrs. and SS energy: 19.959 (S_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: 190 Temperature: 1.200000 Total energy: -1696.622779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.622779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.477655 (E_RNA) where: Base-Base interactions energy: -1116.576 where: short stacking energy: -481.101 Base-Backbone interact. energy: 5.156 local terms energy: -589.057627 where: bonds (distance) C4'-P energy: -119.194 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -143.759 flat angles P-C4'-P energy: -73.113 tors. eta vs tors. theta energy: -153.752 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1463.186174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.306191 (E_RNA) where: Base-Base interactions energy: -964.215 where: short stacking energy: -406.502 Base-Backbone interact. energy: 0.456 local terms energy: -503.547373 where: bonds (distance) C4'-P energy: -101.691 bonds (distance) P-C4' energy: -116.467 flat angles C4'-P-C4' energy: -130.455 flat angles P-C4'-P energy: -64.478 tors. eta vs tors. theta energy: -90.456 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1351.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.384456 (E_RNA) where: Base-Base interactions energy: -889.390 where: short stacking energy: -381.593 Base-Backbone interact. energy: 2.562 local terms energy: -473.556535 where: bonds (distance) C4'-P energy: -97.488 bonds (distance) P-C4' energy: -109.589 flat angles C4'-P-C4' energy: -105.963 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -101.365 Dist. restrs. and SS energy: 8.578 (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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1318.705872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.705872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.372647 (E_RNA) where: Base-Base interactions energy: -851.757 where: short stacking energy: -340.956 Base-Backbone interact. energy: 6.443 local terms energy: -483.058496 where: bonds (distance) C4'-P energy: -91.743 bonds (distance) P-C4' energy: -118.554 flat angles C4'-P-C4' energy: -117.047 flat angles P-C4'-P energy: -73.848 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: 9.667 (S_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: 191 Temperature: 0.900000 Total energy: -2443.048896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.048896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.470782 (E_RNA) where: Base-Base interactions energy: -1652.015 where: short stacking energy: -724.921 Base-Backbone interact. energy: -2.043 local terms energy: -794.412833 where: bonds (distance) C4'-P energy: -141.811 bonds (distance) P-C4' energy: -150.258 flat angles C4'-P-C4' energy: -158.901 flat angles P-C4'-P energy: -108.110 tors. eta vs tors. theta energy: -235.332 Dist. restrs. and SS energy: 5.422 (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: 191 Temperature: 0.950000 Total energy: -2281.122356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.122356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.561929 (E_RNA) where: Base-Base interactions energy: -1538.873 where: short stacking energy: -645.277 Base-Backbone interact. energy: -5.219 local terms energy: -740.469812 where: bonds (distance) C4'-P energy: -147.263 bonds (distance) P-C4' energy: -134.835 flat angles C4'-P-C4' energy: -153.442 flat angles P-C4'-P energy: -99.150 tors. eta vs tors. theta energy: -205.780 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2178.578495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.578495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.746589 (E_RNA) where: Base-Base interactions energy: -1460.603 where: short stacking energy: -646.505 Base-Backbone interact. energy: -4.200 local terms energy: -714.944091 where: bonds (distance) C4'-P energy: -128.527 bonds (distance) P-C4' energy: -131.827 flat angles C4'-P-C4' energy: -147.244 flat angles P-C4'-P energy: -106.167 tors. eta vs tors. theta energy: -201.179 Dist. restrs. and SS energy: 1.168 (S_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: 191 Temperature: 1.050000 Total energy: -2037.719310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.719310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.928901 (E_RNA) where: Base-Base interactions energy: -1378.895 where: short stacking energy: -572.757 Base-Backbone interact. energy: -5.077 local terms energy: -656.957826 where: bonds (distance) C4'-P energy: -130.272 bonds (distance) P-C4' energy: -129.772 flat angles C4'-P-C4' energy: -128.314 flat angles P-C4'-P energy: -92.142 tors. eta vs tors. theta energy: -176.458 Dist. restrs. and SS energy: 3.210 (S_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: 191 Temperature: 1.100000 Total energy: -1947.679454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.679454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.764204 (E_RNA) where: Base-Base interactions energy: -1289.067 where: short stacking energy: -571.257 Base-Backbone interact. energy: 7.062 local terms energy: -666.759173 where: bonds (distance) C4'-P energy: -139.819 bonds (distance) P-C4' energy: -132.387 flat angles C4'-P-C4' energy: -140.043 flat angles P-C4'-P energy: -92.705 tors. eta vs tors. theta energy: -161.805 Dist. restrs. and SS energy: 1.085 (S_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: -1798.399047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.399047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.476787 (E_RNA) where: Base-Base interactions energy: -1181.534 where: short stacking energy: -508.074 Base-Backbone interact. energy: -1.781 local terms energy: -630.162254 where: bonds (distance) C4'-P energy: -120.627 bonds (distance) P-C4' energy: -134.504 flat angles C4'-P-C4' energy: -131.312 flat angles P-C4'-P energy: -97.512 tors. eta vs tors. theta energy: -146.208 Dist. restrs. and SS energy: 15.078 (S_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: 191 Temperature: 1.200000 Total energy: -1687.734370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.734370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.563613 (E_RNA) where: Base-Base interactions energy: -1140.845 where: short stacking energy: -445.434 Base-Backbone interact. energy: -0.983 local terms energy: -549.736028 where: bonds (distance) C4'-P energy: -118.227 bonds (distance) P-C4' energy: -102.114 flat angles C4'-P-C4' energy: -113.823 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -133.111 Dist. restrs. and SS energy: 3.829 (S_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: 191 Temperature: 1.250000 Total energy: -1519.424061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.424061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.864779 (E_RNA) where: Base-Base interactions energy: -985.271 where: short stacking energy: -424.223 Base-Backbone interact. energy: 6.797 local terms energy: -545.390215 where: bonds (distance) C4'-P energy: -117.773 bonds (distance) P-C4' energy: -121.759 flat angles C4'-P-C4' energy: -118.884 flat angles P-C4'-P energy: -83.601 tors. eta vs tors. theta energy: -103.373 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1339.407852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.407852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.910704 (E_RNA) where: Base-Base interactions energy: -870.101 where: short stacking energy: -371.074 Base-Backbone interact. energy: -2.933 local terms energy: -472.876191 where: bonds (distance) C4'-P energy: -85.971 bonds (distance) P-C4' energy: -90.746 flat angles C4'-P-C4' energy: -113.375 flat angles P-C4'-P energy: -93.442 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 6.503 (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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1253.067601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.067601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.291796 (E_RNA) where: Base-Base interactions energy: -809.533 where: short stacking energy: -339.439 Base-Backbone interact. energy: -3.068 local terms energy: -446.691472 where: bonds (distance) C4'-P energy: -117.138 bonds (distance) P-C4' energy: -100.505 flat angles C4'-P-C4' energy: -93.477 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 6.224 (S_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: 192 Temperature: 0.900000 Total energy: -2446.914522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.914522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.102319 (E_RNA) where: Base-Base interactions energy: -1655.938 where: short stacking energy: -727.944 Base-Backbone interact. energy: -4.954 local terms energy: -790.210037 where: bonds (distance) C4'-P energy: -131.485 bonds (distance) P-C4' energy: -143.402 flat angles C4'-P-C4' energy: -159.297 flat angles P-C4'-P energy: -118.126 tors. eta vs tors. theta energy: -237.900 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2275.274716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.274716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.360201 (E_RNA) where: Base-Base interactions energy: -1568.182 where: short stacking energy: -664.612 Base-Backbone interact. energy: -1.881 local terms energy: -709.297435 where: bonds (distance) C4'-P energy: -110.442 bonds (distance) P-C4' energy: -151.211 flat angles C4'-P-C4' energy: -145.425 flat angles P-C4'-P energy: -92.405 tors. eta vs tors. theta energy: -209.814 Dist. restrs. and SS energy: 4.085 (S_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: 192 Temperature: 1.000000 Total energy: -2132.861072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.861072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.406554 (E_RNA) where: Base-Base interactions energy: -1437.168 where: short stacking energy: -592.555 Base-Backbone interact. energy: -5.937 local terms energy: -692.301510 where: bonds (distance) C4'-P energy: -124.673 bonds (distance) P-C4' energy: -123.901 flat angles C4'-P-C4' energy: -153.824 flat angles P-C4'-P energy: -91.790 tors. eta vs tors. theta energy: -198.114 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2030.360318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.360318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.729964 (E_RNA) where: Base-Base interactions energy: -1356.680 where: short stacking energy: -574.227 Base-Backbone interact. energy: -1.747 local terms energy: -676.303057 where: bonds (distance) C4'-P energy: -130.910 bonds (distance) P-C4' energy: -134.301 flat angles C4'-P-C4' energy: -138.961 flat angles P-C4'-P energy: -106.969 tors. eta vs tors. theta energy: -165.162 Dist. restrs. and SS energy: 4.370 (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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1942.032886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.032886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.476468 (E_RNA) where: Base-Base interactions energy: -1293.737 where: short stacking energy: -586.242 Base-Backbone interact. energy: -2.120 local terms energy: -648.618523 where: bonds (distance) C4'-P energy: -94.145 bonds (distance) P-C4' energy: -135.701 flat angles C4'-P-C4' energy: -149.640 flat angles P-C4'-P energy: -101.114 tors. eta vs tors. theta energy: -168.018 Dist. restrs. and SS energy: 2.444 (S_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: -1827.202445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.751191 (E_RNA) where: Base-Base interactions energy: -1241.989 where: short stacking energy: -515.423 Base-Backbone interact. energy: -3.353 local terms energy: -601.409230 where: bonds (distance) C4'-P energy: -113.392 bonds (distance) P-C4' energy: -123.310 flat angles C4'-P-C4' energy: -147.232 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: -144.718 Dist. restrs. and SS energy: 19.549 (S_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: 192 Temperature: 1.200000 Total energy: -1683.252789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.252789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.541436 (E_RNA) where: Base-Base interactions energy: -1125.516 where: short stacking energy: -434.227 Base-Backbone interact. energy: -2.137 local terms energy: -558.888003 where: bonds (distance) C4'-P energy: -106.287 bonds (distance) P-C4' energy: -133.790 flat angles C4'-P-C4' energy: -128.205 flat angles P-C4'-P energy: -73.047 tors. eta vs tors. theta energy: -117.559 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1470.046988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.046988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.947850 (E_RNA) where: Base-Base interactions energy: -980.275 where: short stacking energy: -425.245 Base-Backbone interact. energy: -2.268 local terms energy: -491.405261 where: bonds (distance) C4'-P energy: -98.463 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -106.244 flat angles P-C4'-P energy: -71.454 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 3.901 (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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1370.494779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.494779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.647391 (E_RNA) where: Base-Base interactions energy: -885.171 where: short stacking energy: -404.739 Base-Backbone interact. energy: -2.539 local terms energy: -497.936632 where: bonds (distance) C4'-P energy: -122.795 bonds (distance) P-C4' energy: -94.196 flat angles C4'-P-C4' energy: -115.102 flat angles P-C4'-P energy: -86.201 tors. eta vs tors. theta energy: -79.642 Dist. restrs. and SS energy: 15.153 (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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1212.497046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.497046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.046283 (E_RNA) where: Base-Base interactions energy: -818.959 where: short stacking energy: -327.236 Base-Backbone interact. energy: 8.646 local terms energy: -410.732984 where: bonds (distance) C4'-P energy: -99.936 bonds (distance) P-C4' energy: -91.629 flat angles C4'-P-C4' energy: -98.684 flat angles P-C4'-P energy: -66.954 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 8.549 (S_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: 193 Temperature: 0.900000 Total energy: -2438.796959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.796959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.133002 (E_RNA) where: Base-Base interactions energy: -1669.508 where: short stacking energy: -710.137 Base-Backbone interact. energy: -3.438 local terms energy: -770.186560 where: bonds (distance) C4'-P energy: -129.107 bonds (distance) P-C4' energy: -137.104 flat angles C4'-P-C4' energy: -156.691 flat angles P-C4'-P energy: -111.391 tors. eta vs tors. theta energy: -235.893 Dist. restrs. and SS energy: 4.336 (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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2284.137399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.137399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.266969 (E_RNA) where: Base-Base interactions energy: -1558.868 where: short stacking energy: -679.208 Base-Backbone interact. energy: -4.006 local terms energy: -725.392966 where: bonds (distance) C4'-P energy: -122.584 bonds (distance) P-C4' energy: -144.394 flat angles C4'-P-C4' energy: -147.488 flat angles P-C4'-P energy: -99.622 tors. eta vs tors. theta energy: -211.305 Dist. restrs. and SS energy: 4.130 (S_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: 193 Temperature: 1.000000 Total energy: -2158.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.002558 (E_RNA) where: Base-Base interactions energy: -1472.892 where: short stacking energy: -639.353 Base-Backbone interact. energy: -4.201 local terms energy: -684.909620 where: bonds (distance) C4'-P energy: -119.795 bonds (distance) P-C4' energy: -135.187 flat angles C4'-P-C4' energy: -143.592 flat angles P-C4'-P energy: -98.614 tors. eta vs tors. theta energy: -187.722 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2057.016420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.016420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.173705 (E_RNA) where: Base-Base interactions energy: -1378.695 where: short stacking energy: -615.839 Base-Backbone interact. energy: -1.219 local terms energy: -681.259320 where: bonds (distance) C4'-P energy: -123.874 bonds (distance) P-C4' energy: -126.414 flat angles C4'-P-C4' energy: -147.830 flat angles P-C4'-P energy: -106.148 tors. eta vs tors. theta energy: -176.994 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: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1966.228340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.228340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.520089 (E_RNA) where: Base-Base interactions energy: -1345.981 where: short stacking energy: -587.518 Base-Backbone interact. energy: 1.627 local terms energy: -629.166608 where: bonds (distance) C4'-P energy: -122.566 bonds (distance) P-C4' energy: -123.441 flat angles C4'-P-C4' energy: -140.733 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -158.347 Dist. restrs. and SS energy: 7.292 (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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1838.756429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.756429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.705524 (E_RNA) where: Base-Base interactions energy: -1259.880 where: short stacking energy: -515.906 Base-Backbone interact. energy: -0.760 local terms energy: -598.065551 where: bonds (distance) C4'-P energy: -99.396 bonds (distance) P-C4' energy: -133.131 flat angles C4'-P-C4' energy: -127.415 flat angles P-C4'-P energy: -94.422 tors. eta vs tors. theta energy: -143.702 Dist. restrs. and SS energy: 19.949 (S_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: 193 Temperature: 1.200000 Total energy: -1663.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.613387 (E_RNA) where: Base-Base interactions energy: -1105.357 where: short stacking energy: -475.389 Base-Backbone interact. energy: -4.075 local terms energy: -556.181308 where: bonds (distance) C4'-P energy: -100.937 bonds (distance) P-C4' energy: -133.468 flat angles C4'-P-C4' energy: -130.683 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -138.492 Dist. restrs. and SS energy: 1.809 (S_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: 193 Temperature: 1.250000 Total energy: -1453.395576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.125273 (E_RNA) where: Base-Base interactions energy: -896.231 where: short stacking energy: -384.368 Base-Backbone interact. energy: -3.121 local terms energy: -564.773414 where: bonds (distance) C4'-P energy: -130.015 bonds (distance) P-C4' energy: -134.482 flat angles C4'-P-C4' energy: -124.474 flat angles P-C4'-P energy: -85.290 tors. eta vs tors. theta energy: -90.513 Dist. restrs. and SS energy: 10.730 (S_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: 193 Temperature: 1.300000 Total energy: -1415.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.433759 (E_RNA) where: Base-Base interactions energy: -920.524 where: short stacking energy: -368.026 Base-Backbone interact. energy: -3.414 local terms energy: -494.495741 where: bonds (distance) C4'-P energy: -108.874 bonds (distance) P-C4' energy: -111.874 flat angles C4'-P-C4' energy: -114.386 flat angles P-C4'-P energy: -70.697 tors. eta vs tors. theta energy: -88.665 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1210.726288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.726288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.913130 (E_RNA) where: Base-Base interactions energy: -765.314 where: short stacking energy: -313.700 Base-Backbone interact. energy: -2.029 local terms energy: -454.569736 where: bonds (distance) C4'-P energy: -105.775 bonds (distance) P-C4' energy: -121.244 flat angles C4'-P-C4' energy: -124.296 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -49.880 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2422.717774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.717774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.080358 (E_RNA) where: Base-Base interactions energy: -1669.465 where: short stacking energy: -683.875 Base-Backbone interact. energy: -3.394 local terms energy: -754.220798 where: bonds (distance) C4'-P energy: -140.553 bonds (distance) P-C4' energy: -146.033 flat angles C4'-P-C4' energy: -152.845 flat angles P-C4'-P energy: -103.048 tors. eta vs tors. theta energy: -211.741 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: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2264.497304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.497304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.156802 (E_RNA) where: Base-Base interactions energy: -1543.337 where: short stacking energy: -679.488 Base-Backbone interact. energy: -3.596 local terms energy: -724.224203 where: bonds (distance) C4'-P energy: -130.649 bonds (distance) P-C4' energy: -130.481 flat angles C4'-P-C4' energy: -152.237 flat angles P-C4'-P energy: -93.624 tors. eta vs tors. theta energy: -217.234 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2155.225836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.225836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.747358 (E_RNA) where: Base-Base interactions energy: -1461.091 where: short stacking energy: -619.121 Base-Backbone interact. energy: -2.036 local terms energy: -693.620124 where: bonds (distance) C4'-P energy: -130.834 bonds (distance) P-C4' energy: -122.747 flat angles C4'-P-C4' energy: -147.781 flat angles P-C4'-P energy: -97.671 tors. eta vs tors. theta energy: -194.586 Dist. restrs. and SS energy: 1.522 (S_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: 194 Temperature: 1.050000 Total energy: -2128.483138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.483138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.010559 (E_RNA) where: Base-Base interactions energy: -1400.835 where: short stacking energy: -607.253 Base-Backbone interact. energy: -2.029 local terms energy: -730.146776 where: bonds (distance) C4'-P energy: -145.297 bonds (distance) P-C4' energy: -124.614 flat angles C4'-P-C4' energy: -159.978 flat angles P-C4'-P energy: -108.231 tors. eta vs tors. theta energy: -192.026 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: 194 Temperature: 1.100000 Total energy: -1903.333555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.333555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.396818 (E_RNA) where: Base-Base interactions energy: -1289.659 where: short stacking energy: -551.066 Base-Backbone interact. energy: -2.465 local terms energy: -616.272729 where: bonds (distance) C4'-P energy: -125.514 bonds (distance) P-C4' energy: -128.116 flat angles C4'-P-C4' energy: -131.835 flat angles P-C4'-P energy: -78.214 tors. eta vs tors. theta energy: -152.594 Dist. restrs. and SS energy: 5.063 (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: 194 Temperature: 1.150000 Total energy: -1736.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.421720 (E_RNA) where: Base-Base interactions energy: -1171.900 where: short stacking energy: -475.751 Base-Backbone interact. energy: -4.056 local terms energy: -576.465564 where: bonds (distance) C4'-P energy: -117.833 bonds (distance) P-C4' energy: -105.228 flat angles C4'-P-C4' energy: -136.646 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -126.893 Dist. restrs. and SS energy: 16.185 (S_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: 194 Temperature: 1.200000 Total energy: -1720.666001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.666001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.232430 (E_RNA) where: Base-Base interactions energy: -1112.862 where: short stacking energy: -474.161 Base-Backbone interact. energy: -2.719 local terms energy: -607.651241 where: bonds (distance) C4'-P energy: -99.136 bonds (distance) P-C4' energy: -128.658 flat angles C4'-P-C4' energy: -153.175 flat angles P-C4'-P energy: -101.998 tors. eta vs tors. theta energy: -124.685 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1466.641822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.641822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.656824 (E_RNA) where: Base-Base interactions energy: -958.970 where: short stacking energy: -415.963 Base-Backbone interact. energy: 2.618 local terms energy: -516.304128 where: bonds (distance) C4'-P energy: -112.862 bonds (distance) P-C4' energy: -126.525 flat angles C4'-P-C4' energy: -111.398 flat angles P-C4'-P energy: -70.774 tors. eta vs tors. theta energy: -94.746 Dist. restrs. and SS energy: 6.015 (S_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: 194 Temperature: 1.300000 Total energy: -1420.983815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.983815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.202154 (E_RNA) where: Base-Base interactions energy: -896.687 where: short stacking energy: -375.672 Base-Backbone interact. energy: -2.786 local terms energy: -525.729017 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -119.078 flat angles C4'-P-C4' energy: -115.672 flat angles P-C4'-P energy: -69.713 tors. eta vs tors. theta energy: -101.747 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1212.660349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.660349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.820818 (E_RNA) where: Base-Base interactions energy: -771.340 where: short stacking energy: -316.971 Base-Backbone interact. energy: 3.902 local terms energy: -458.381955 where: bonds (distance) C4'-P energy: -103.079 bonds (distance) P-C4' energy: -124.120 flat angles C4'-P-C4' energy: -117.778 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 13.160 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2432.847128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.847128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.966740 (E_RNA) where: Base-Base interactions energy: -1632.792 where: short stacking energy: -711.038 Base-Backbone interact. energy: -2.530 local terms energy: -801.645058 where: bonds (distance) C4'-P energy: -149.047 bonds (distance) P-C4' energy: -142.349 flat angles C4'-P-C4' energy: -162.193 flat angles P-C4'-P energy: -110.479 tors. eta vs tors. theta energy: -237.578 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: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2261.912966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.912966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.265017 (E_RNA) where: Base-Base interactions energy: -1518.718 where: short stacking energy: -633.507 Base-Backbone interact. energy: -1.289 local terms energy: -749.258580 where: bonds (distance) C4'-P energy: -151.469 bonds (distance) P-C4' energy: -144.466 flat angles C4'-P-C4' energy: -152.274 flat angles P-C4'-P energy: -95.518 tors. eta vs tors. theta energy: -205.531 Dist. restrs. and SS energy: 7.352 (S_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: 195 Temperature: 1.000000 Total energy: -2165.923317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.923317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.607621 (E_RNA) where: Base-Base interactions energy: -1458.486 where: short stacking energy: -651.810 Base-Backbone interact. energy: -2.049 local terms energy: -709.073449 where: bonds (distance) C4'-P energy: -124.113 bonds (distance) P-C4' energy: -137.813 flat angles C4'-P-C4' energy: -152.436 flat angles P-C4'-P energy: -100.106 tors. eta vs tors. theta energy: -194.605 Dist. restrs. and SS energy: 3.684 (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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2134.144427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.144427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.279024 (E_RNA) where: Base-Base interactions energy: -1416.932 where: short stacking energy: -608.916 Base-Backbone interact. energy: -2.684 local terms energy: -719.662285 where: bonds (distance) C4'-P energy: -127.784 bonds (distance) P-C4' energy: -157.575 flat angles C4'-P-C4' energy: -143.467 flat angles P-C4'-P energy: -94.019 tors. eta vs tors. theta energy: -196.818 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1933.956619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.956619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.069422 (E_RNA) where: Base-Base interactions energy: -1307.804 where: short stacking energy: -562.302 Base-Backbone interact. energy: 1.541 local terms energy: -633.806471 where: bonds (distance) C4'-P energy: -125.519 bonds (distance) P-C4' energy: -106.197 flat angles C4'-P-C4' energy: -136.786 flat angles P-C4'-P energy: -86.490 tors. eta vs tors. theta energy: -178.815 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1757.909498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.909498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.804191 (E_RNA) where: Base-Base interactions energy: -1183.476 where: short stacking energy: -467.905 Base-Backbone interact. energy: 1.146 local terms energy: -583.473777 where: bonds (distance) C4'-P energy: -105.901 bonds (distance) P-C4' energy: -116.587 flat angles C4'-P-C4' energy: -133.676 flat angles P-C4'-P energy: -85.838 tors. eta vs tors. theta energy: -141.471 Dist. restrs. and SS energy: 7.895 (S_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: 195 Temperature: 1.200000 Total energy: -1683.573847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.573847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.921601 (E_RNA) where: Base-Base interactions energy: -1099.953 where: short stacking energy: -468.114 Base-Backbone interact. energy: -4.952 local terms energy: -581.017406 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -135.114 flat angles C4'-P-C4' energy: -125.128 flat angles P-C4'-P energy: -77.788 tors. eta vs tors. theta energy: -121.659 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1475.441622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.441622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.569288 (E_RNA) where: Base-Base interactions energy: -952.922 where: short stacking energy: -411.968 Base-Backbone interact. energy: -2.436 local terms energy: -528.211756 where: bonds (distance) C4'-P energy: -106.502 bonds (distance) P-C4' energy: -117.728 flat angles C4'-P-C4' energy: -122.585 flat angles P-C4'-P energy: -89.979 tors. eta vs tors. theta energy: -91.417 Dist. restrs. and SS energy: 8.128 (S_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: 195 Temperature: 1.300000 Total energy: -1411.735590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.735590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.534368 (E_RNA) where: Base-Base interactions energy: -928.744 where: short stacking energy: -379.533 Base-Backbone interact. energy: -0.740 local terms energy: -489.050418 where: bonds (distance) C4'-P energy: -98.418 bonds (distance) P-C4' energy: -106.396 flat angles C4'-P-C4' energy: -122.321 flat angles P-C4'-P energy: -78.625 tors. eta vs tors. theta energy: -83.290 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1258.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.297856 (E_RNA) where: Base-Base interactions energy: -803.697 where: short stacking energy: -316.182 Base-Backbone interact. energy: 2.544 local terms energy: -464.144888 where: bonds (distance) C4'-P energy: -97.350 bonds (distance) P-C4' energy: -139.442 flat angles C4'-P-C4' energy: -112.284 flat angles P-C4'-P energy: -66.436 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 6.441 (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: 196 Temperature: 0.900000 Total energy: -2439.811077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.811077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.509751 (E_RNA) where: Base-Base interactions energy: -1664.302 where: short stacking energy: -730.247 Base-Backbone interact. energy: -1.682 local terms energy: -778.525695 where: bonds (distance) C4'-P energy: -140.909 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -163.806 flat angles P-C4'-P energy: -111.375 tors. eta vs tors. theta energy: -238.656 Dist. restrs. and SS energy: 4.699 (S_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: 196 Temperature: 0.950000 Total energy: -2244.289645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.289645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.999533 (E_RNA) where: Base-Base interactions energy: -1511.094 where: short stacking energy: -648.868 Base-Backbone interact. energy: -4.639 local terms energy: -736.266491 where: bonds (distance) C4'-P energy: -142.801 bonds (distance) P-C4' energy: -140.257 flat angles C4'-P-C4' energy: -152.527 flat angles P-C4'-P energy: -96.410 tors. eta vs tors. theta energy: -204.272 Dist. restrs. and SS energy: 7.710 (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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2197.301929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.301929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.608979 (E_RNA) where: Base-Base interactions energy: -1484.593 where: short stacking energy: -643.172 Base-Backbone interact. energy: 1.372 local terms energy: -718.388425 where: bonds (distance) C4'-P energy: -134.629 bonds (distance) P-C4' energy: -125.350 flat angles C4'-P-C4' energy: -157.012 flat angles P-C4'-P energy: -103.738 tors. eta vs tors. theta energy: -197.660 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2098.297337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.297337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.002934 (E_RNA) where: Base-Base interactions energy: -1414.535 where: short stacking energy: -615.274 Base-Backbone interact. energy: 0.136 local terms energy: -686.603902 where: bonds (distance) C4'-P energy: -110.444 bonds (distance) P-C4' energy: -125.219 flat angles C4'-P-C4' energy: -151.059 flat angles P-C4'-P energy: -104.516 tors. eta vs tors. theta energy: -195.366 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1913.279306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.279306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.600573 (E_RNA) where: Base-Base interactions energy: -1301.542 where: short stacking energy: -556.972 Base-Backbone interact. energy: -0.732 local terms energy: -613.326703 where: bonds (distance) C4'-P energy: -105.609 bonds (distance) P-C4' energy: -120.419 flat angles C4'-P-C4' energy: -140.594 flat angles P-C4'-P energy: -87.683 tors. eta vs tors. theta energy: -159.021 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1739.354824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.354824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.077727 (E_RNA) where: Base-Base interactions energy: -1203.215 where: short stacking energy: -475.298 Base-Backbone interact. energy: -1.490 local terms energy: -543.371857 where: bonds (distance) C4'-P energy: -103.162 bonds (distance) P-C4' energy: -110.587 flat angles C4'-P-C4' energy: -113.515 flat angles P-C4'-P energy: -84.552 tors. eta vs tors. theta energy: -131.556 Dist. restrs. and SS energy: 8.723 (S_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: 196 Temperature: 1.200000 Total energy: -1640.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.736918 (E_RNA) where: Base-Base interactions energy: -1087.710 where: short stacking energy: -471.071 Base-Backbone interact. energy: -1.142 local terms energy: -553.885689 where: bonds (distance) C4'-P energy: -115.824 bonds (distance) P-C4' energy: -118.659 flat angles C4'-P-C4' energy: -116.282 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -132.812 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1478.165147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.165147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.686582 (E_RNA) where: Base-Base interactions energy: -956.023 where: short stacking energy: -389.891 Base-Backbone interact. energy: -3.371 local terms energy: -533.292483 where: bonds (distance) C4'-P energy: -108.144 bonds (distance) P-C4' energy: -118.493 flat angles C4'-P-C4' energy: -116.576 flat angles P-C4'-P energy: -75.643 tors. eta vs tors. theta energy: -114.436 Dist. restrs. and SS energy: 14.521 (S_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: -1369.883304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.883304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.879051 (E_RNA) where: Base-Base interactions energy: -885.785 where: short stacking energy: -368.668 Base-Backbone interact. energy: -0.081 local terms energy: -487.013293 where: bonds (distance) C4'-P energy: -121.840 bonds (distance) P-C4' energy: -113.592 flat angles C4'-P-C4' energy: -119.471 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -81.295 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1333.821454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.821454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.590076 (E_RNA) where: Base-Base interactions energy: -874.460 where: short stacking energy: -369.084 Base-Backbone interact. energy: 1.285 local terms energy: -477.415059 where: bonds (distance) C4'-P energy: -112.282 bonds (distance) P-C4' energy: -118.892 flat angles C4'-P-C4' energy: -106.271 flat angles P-C4'-P energy: -60.412 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 16.769 (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: 197 Temperature: 0.900000 Total energy: -2439.053268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.053268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.354722 (E_RNA) where: Base-Base interactions energy: -1669.867 where: short stacking energy: -714.779 Base-Backbone interact. energy: -4.308 local terms energy: -769.180177 where: bonds (distance) C4'-P energy: -144.012 bonds (distance) P-C4' energy: -144.911 flat angles C4'-P-C4' energy: -150.133 flat angles P-C4'-P energy: -106.454 tors. eta vs tors. theta energy: -223.671 Dist. restrs. and SS energy: 4.301 (S_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: 197 Temperature: 0.950000 Total energy: -2246.536267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.536267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.761814 (E_RNA) where: Base-Base interactions energy: -1528.242 where: short stacking energy: -673.392 Base-Backbone interact. energy: 7.184 local terms energy: -731.703951 where: bonds (distance) C4'-P energy: -129.539 bonds (distance) P-C4' energy: -147.516 flat angles C4'-P-C4' energy: -154.730 flat angles P-C4'-P energy: -93.087 tors. eta vs tors. theta energy: -206.833 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2194.629641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.629641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.711406 (E_RNA) where: Base-Base interactions energy: -1474.214 where: short stacking energy: -651.062 Base-Backbone interact. energy: 2.855 local terms energy: -727.352567 where: bonds (distance) C4'-P energy: -125.009 bonds (distance) P-C4' energy: -137.166 flat angles C4'-P-C4' energy: -166.894 flat angles P-C4'-P energy: -96.027 tors. eta vs tors. theta energy: -202.256 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: 197 Temperature: 1.050000 Total energy: -2138.760441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.760441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.534976 (E_RNA) where: Base-Base interactions energy: -1437.610 where: short stacking energy: -621.984 Base-Backbone interact. energy: -0.873 local terms energy: -702.052186 where: bonds (distance) C4'-P energy: -119.138 bonds (distance) P-C4' energy: -141.610 flat angles C4'-P-C4' energy: -155.580 flat angles P-C4'-P energy: -94.378 tors. eta vs tors. theta energy: -191.347 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1956.323940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.323940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.250754 (E_RNA) where: Base-Base interactions energy: -1332.396 where: short stacking energy: -583.259 Base-Backbone interact. energy: -3.622 local terms energy: -622.232365 where: bonds (distance) C4'-P energy: -112.069 bonds (distance) P-C4' energy: -119.526 flat angles C4'-P-C4' energy: -129.460 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -167.771 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1786.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.567342 (E_RNA) where: Base-Base interactions energy: -1195.935 where: short stacking energy: -509.256 Base-Backbone interact. energy: 0.622 local terms energy: -598.255112 where: bonds (distance) C4'-P energy: -127.188 bonds (distance) P-C4' energy: -99.520 flat angles C4'-P-C4' energy: -132.801 flat angles P-C4'-P energy: -98.631 tors. eta vs tors. theta energy: -140.115 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1672.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.518971 (E_RNA) where: Base-Base interactions energy: -1121.884 where: short stacking energy: -471.851 Base-Backbone interact. energy: 2.114 local terms energy: -556.748772 where: bonds (distance) C4'-P energy: -124.445 bonds (distance) P-C4' energy: -122.781 flat angles C4'-P-C4' energy: -111.982 flat angles P-C4'-P energy: -83.365 tors. eta vs tors. theta energy: -114.176 Dist. restrs. and SS energy: 4.322 (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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1469.510685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.510685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.549452 (E_RNA) where: Base-Base interactions energy: -936.749 where: short stacking energy: -384.073 Base-Backbone interact. energy: -0.309 local terms energy: -538.490958 where: bonds (distance) C4'-P energy: -111.237 bonds (distance) P-C4' energy: -135.821 flat angles C4'-P-C4' energy: -121.625 flat angles P-C4'-P energy: -74.496 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: 6.039 (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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1451.764974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.764974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.690299 (E_RNA) where: Base-Base interactions energy: -951.968 where: short stacking energy: -384.625 Base-Backbone interact. energy: 0.657 local terms energy: -505.379480 where: bonds (distance) C4'-P energy: -95.006 bonds (distance) P-C4' energy: -104.963 flat angles C4'-P-C4' energy: -134.419 flat angles P-C4'-P energy: -72.810 tors. eta vs tors. theta energy: -98.182 Dist. restrs. and SS energy: 4.925 (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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1325.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.971582 (E_RNA) where: Base-Base interactions energy: -902.028 where: short stacking energy: -391.293 Base-Backbone interact. energy: -2.340 local terms energy: -432.603795 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -97.477 flat angles C4'-P-C4' energy: -112.420 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -89.438 Dist. restrs. and SS energy: 11.743 (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: 198 Temperature: 0.900000 Total energy: -2433.694280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.694280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.553822 (E_RNA) where: Base-Base interactions energy: -1647.746 where: short stacking energy: -700.577 Base-Backbone interact. energy: -4.312 local terms energy: -787.495245 where: bonds (distance) C4'-P energy: -141.154 bonds (distance) P-C4' energy: -149.785 flat angles C4'-P-C4' energy: -160.407 flat angles P-C4'-P energy: -100.883 tors. eta vs tors. theta energy: -235.266 Dist. restrs. and SS energy: 5.860 (S_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: 198 Temperature: 0.950000 Total energy: -2291.874031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.339527 (E_RNA) where: Base-Base interactions energy: -1551.852 where: short stacking energy: -679.731 Base-Backbone interact. energy: -6.184 local terms energy: -741.303493 where: bonds (distance) C4'-P energy: -121.170 bonds (distance) P-C4' energy: -142.660 flat angles C4'-P-C4' energy: -154.011 flat angles P-C4'-P energy: -110.802 tors. eta vs tors. theta energy: -212.660 Dist. restrs. and SS energy: 7.465 (S_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: 198 Temperature: 1.000000 Total energy: -2161.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.034878 (E_RNA) where: Base-Base interactions energy: -1440.590 where: short stacking energy: -626.437 Base-Backbone interact. energy: 2.379 local terms energy: -725.824731 where: bonds (distance) C4'-P energy: -119.849 bonds (distance) P-C4' energy: -135.760 flat angles C4'-P-C4' energy: -159.911 flat angles P-C4'-P energy: -114.990 tors. eta vs tors. theta energy: -195.315 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: 198 Temperature: 1.050000 Total energy: -2143.161077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.161077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.411581 (E_RNA) where: Base-Base interactions energy: -1444.253 where: short stacking energy: -628.782 Base-Backbone interact. energy: -1.058 local terms energy: -700.100324 where: bonds (distance) C4'-P energy: -122.122 bonds (distance) P-C4' energy: -136.009 flat angles C4'-P-C4' energy: -149.893 flat angles P-C4'-P energy: -96.621 tors. eta vs tors. theta energy: -195.455 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1970.678773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.678773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.133459 (E_RNA) where: Base-Base interactions energy: -1326.818 where: short stacking energy: -589.888 Base-Backbone interact. energy: -0.252 local terms energy: -649.063440 where: bonds (distance) C4'-P energy: -119.166 bonds (distance) P-C4' energy: -125.495 flat angles C4'-P-C4' energy: -128.248 flat angles P-C4'-P energy: -100.977 tors. eta vs tors. theta energy: -175.178 Dist. restrs. and SS energy: 5.455 (S_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: 198 Temperature: 1.150000 Total energy: -1767.397529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.397529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.961744 (E_RNA) where: Base-Base interactions energy: -1187.071 where: short stacking energy: -486.045 Base-Backbone interact. energy: 0.721 local terms energy: -591.612165 where: bonds (distance) C4'-P energy: -134.266 bonds (distance) P-C4' energy: -111.335 flat angles C4'-P-C4' energy: -139.045 flat angles P-C4'-P energy: -81.296 tors. eta vs tors. theta energy: -125.670 Dist. restrs. and SS energy: 10.564 (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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1732.788852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.788852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.554686 (E_RNA) where: Base-Base interactions energy: -1154.507 where: short stacking energy: -487.437 Base-Backbone interact. energy: -0.278 local terms energy: -580.770225 where: bonds (distance) C4'-P energy: -94.518 bonds (distance) P-C4' energy: -117.206 flat angles C4'-P-C4' energy: -129.996 flat angles P-C4'-P energy: -90.939 tors. eta vs tors. theta energy: -148.111 Dist. restrs. and SS energy: 2.766 (S_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: 198 Temperature: 1.250000 Total energy: -1453.178436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.178436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.428231 (E_RNA) where: Base-Base interactions energy: -941.682 where: short stacking energy: -394.698 Base-Backbone interact. energy: -5.129 local terms energy: -510.617804 where: bonds (distance) C4'-P energy: -116.278 bonds (distance) P-C4' energy: -120.224 flat angles C4'-P-C4' energy: -112.223 flat angles P-C4'-P energy: -81.150 tors. eta vs tors. theta energy: -80.742 Dist. restrs. and SS energy: 4.250 (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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1484.201407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.201407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.099676 (E_RNA) where: Base-Base interactions energy: -953.553 where: short stacking energy: -392.416 Base-Backbone interact. energy: -2.199 local terms energy: -531.347845 where: bonds (distance) C4'-P energy: -115.998 bonds (distance) P-C4' energy: -111.655 flat angles C4'-P-C4' energy: -124.282 flat angles P-C4'-P energy: -88.886 tors. eta vs tors. theta energy: -90.527 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1360.896040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.896040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.945476 (E_RNA) where: Base-Base interactions energy: -867.787 where: short stacking energy: -377.408 Base-Backbone interact. energy: -3.044 local terms energy: -497.114574 where: bonds (distance) C4'-P energy: -110.442 bonds (distance) P-C4' energy: -108.266 flat angles C4'-P-C4' energy: -127.456 flat angles P-C4'-P energy: -78.543 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: 7.049 (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: 199 Temperature: 0.900000 Total energy: -2420.746838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.746838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.770646 (E_RNA) where: Base-Base interactions energy: -1663.799 where: short stacking energy: -738.473 Base-Backbone interact. energy: -3.906 local terms energy: -758.065140 where: bonds (distance) C4'-P energy: -133.856 bonds (distance) P-C4' energy: -143.203 flat angles C4'-P-C4' energy: -142.544 flat angles P-C4'-P energy: -106.648 tors. eta vs tors. theta energy: -231.815 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2267.351257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.351257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.284834 (E_RNA) where: Base-Base interactions energy: -1501.256 where: short stacking energy: -679.921 Base-Backbone interact. energy: -8.616 local terms energy: -766.413006 where: bonds (distance) C4'-P energy: -154.533 bonds (distance) P-C4' energy: -141.986 flat angles C4'-P-C4' energy: -149.502 flat angles P-C4'-P energy: -98.651 tors. eta vs tors. theta energy: -221.741 Dist. restrs. and SS energy: 8.934 (S_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: 199 Temperature: 1.000000 Total energy: -2149.284126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.284126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.309194 (E_RNA) where: Base-Base interactions energy: -1455.421 where: short stacking energy: -614.079 Base-Backbone interact. energy: 9.560 local terms energy: -705.447986 where: bonds (distance) C4'-P energy: -132.665 bonds (distance) P-C4' energy: -137.632 flat angles C4'-P-C4' energy: -146.085 flat angles P-C4'-P energy: -101.405 tors. eta vs tors. theta energy: -187.662 Dist. restrs. and SS energy: 2.025 (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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2117.484095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.484095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.890194 (E_RNA) where: Base-Base interactions energy: -1426.334 where: short stacking energy: -617.392 Base-Backbone interact. energy: -3.672 local terms energy: -688.884138 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -144.737 flat angles P-C4'-P energy: -105.726 tors. eta vs tors. theta energy: -199.050 Dist. restrs. and SS energy: 1.406 (S_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: 199 Temperature: 1.100000 Total energy: -1971.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.555518 (E_RNA) where: Base-Base interactions energy: -1325.308 where: short stacking energy: -568.489 Base-Backbone interact. energy: 2.323 local terms energy: -650.570417 where: bonds (distance) C4'-P energy: -131.886 bonds (distance) P-C4' energy: -126.931 flat angles C4'-P-C4' energy: -129.673 flat angles P-C4'-P energy: -80.065 tors. eta vs tors. theta energy: -182.015 Dist. restrs. and SS energy: 1.947 (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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1790.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.443191 (E_RNA) where: Base-Base interactions energy: -1196.222 where: short stacking energy: -527.165 Base-Backbone interact. energy: -1.699 local terms energy: -598.521855 where: bonds (distance) C4'-P energy: -120.841 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -120.766 flat angles P-C4'-P energy: -81.954 tors. eta vs tors. theta energy: -140.654 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1706.715461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.715461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.015153 (E_RNA) where: Base-Base interactions energy: -1147.631 where: short stacking energy: -464.170 Base-Backbone interact. energy: -3.816 local terms energy: -562.567256 where: bonds (distance) C4'-P energy: -112.729 bonds (distance) P-C4' energy: -124.878 flat angles C4'-P-C4' energy: -127.367 flat angles P-C4'-P energy: -87.345 tors. eta vs tors. theta energy: -110.247 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1555.338222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.338222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.739730 (E_RNA) where: Base-Base interactions energy: -1045.913 where: short stacking energy: -428.327 Base-Backbone interact. energy: -0.937 local terms energy: -511.890061 where: bonds (distance) C4'-P energy: -114.738 bonds (distance) P-C4' energy: -109.105 flat angles C4'-P-C4' energy: -112.422 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -93.712 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1437.532193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.532193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.390886 (E_RNA) where: Base-Base interactions energy: -909.870 where: short stacking energy: -397.041 Base-Backbone interact. energy: 9.216 local terms energy: -543.737442 where: bonds (distance) C4'-P energy: -117.317 bonds (distance) P-C4' energy: -99.934 flat angles C4'-P-C4' energy: -122.653 flat angles P-C4'-P energy: -97.437 tors. eta vs tors. theta energy: -106.397 Dist. restrs. and SS energy: 6.859 (S_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: -1364.920180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.105023 (E_RNA) where: Base-Base interactions energy: -927.115 where: short stacking energy: -368.303 Base-Backbone interact. energy: 1.539 local terms energy: -446.528962 where: bonds (distance) C4'-P energy: -85.463 bonds (distance) P-C4' energy: -97.514 flat angles C4'-P-C4' energy: -123.380 flat angles P-C4'-P energy: -70.676 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 7.185 (S_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: 200 Temperature: 0.900000 Total energy: -2430.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.569983 (E_RNA) where: Base-Base interactions energy: -1631.799 where: short stacking energy: -700.081 Base-Backbone interact. energy: -4.157 local terms energy: -799.613841 where: bonds (distance) C4'-P energy: -156.453 bonds (distance) P-C4' energy: -141.543 flat angles C4'-P-C4' energy: -154.587 flat angles P-C4'-P energy: -114.997 tors. eta vs tors. theta energy: -232.034 Dist. restrs. and SS energy: 5.338 (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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2299.474610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.474610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.587879 (E_RNA) where: Base-Base interactions energy: -1537.180 where: short stacking energy: -655.289 Base-Backbone interact. energy: -2.702 local terms energy: -766.705678 where: bonds (distance) C4'-P energy: -156.984 bonds (distance) P-C4' energy: -141.520 flat angles C4'-P-C4' energy: -157.304 flat angles P-C4'-P energy: -103.801 tors. eta vs tors. theta energy: -207.098 Dist. restrs. and SS energy: 7.113 (S_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: 200 Temperature: 1.000000 Total energy: -2176.516577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.516577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.235293 (E_RNA) where: Base-Base interactions energy: -1465.897 where: short stacking energy: -633.586 Base-Backbone interact. energy: -0.610 local terms energy: -711.728498 where: bonds (distance) C4'-P energy: -130.173 bonds (distance) P-C4' energy: -132.051 flat angles C4'-P-C4' energy: -151.796 flat angles P-C4'-P energy: -101.091 tors. eta vs tors. theta energy: -196.618 Dist. restrs. and SS energy: 1.719 (S_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: 200 Temperature: 1.050000 Total energy: -2109.503434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.503434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.605828 (E_RNA) where: Base-Base interactions energy: -1406.373 where: short stacking energy: -633.903 Base-Backbone interact. energy: -4.270 local terms energy: -700.963068 where: bonds (distance) C4'-P energy: -131.262 bonds (distance) P-C4' energy: -138.358 flat angles C4'-P-C4' energy: -144.582 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -201.823 Dist. restrs. and SS energy: 2.102 (S_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: 200 Temperature: 1.100000 Total energy: -1978.773801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.773801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.717843 (E_RNA) where: Base-Base interactions energy: -1330.043 where: short stacking energy: -558.631 Base-Backbone interact. energy: -4.838 local terms energy: -645.836864 where: bonds (distance) C4'-P energy: -118.045 bonds (distance) P-C4' energy: -120.207 flat angles C4'-P-C4' energy: -134.200 flat angles P-C4'-P energy: -91.801 tors. eta vs tors. theta energy: -181.585 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1763.489569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.489569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.957173 (E_RNA) where: Base-Base interactions energy: -1143.316 where: short stacking energy: -494.008 Base-Backbone interact. energy: 0.862 local terms energy: -628.503016 where: bonds (distance) C4'-P energy: -108.735 bonds (distance) P-C4' energy: -133.948 flat angles C4'-P-C4' energy: -148.407 flat angles P-C4'-P energy: -85.472 tors. eta vs tors. theta energy: -151.941 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1642.824970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.824970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.541132 (E_RNA) where: Base-Base interactions energy: -1102.494 where: short stacking energy: -458.413 Base-Backbone interact. energy: 6.703 local terms energy: -557.750163 where: bonds (distance) C4'-P energy: -132.206 bonds (distance) P-C4' energy: -124.010 flat angles C4'-P-C4' energy: -116.114 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -114.127 Dist. restrs. and SS energy: 10.716 (S_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: -1538.001658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.001658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.528807 (E_RNA) where: Base-Base interactions energy: -1017.880 where: short stacking energy: -430.214 Base-Backbone interact. energy: -1.489 local terms energy: -525.159968 where: bonds (distance) C4'-P energy: -98.163 bonds (distance) P-C4' energy: -118.976 flat angles C4'-P-C4' energy: -125.779 flat angles P-C4'-P energy: -77.024 tors. eta vs tors. theta energy: -105.218 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1380.805709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.805709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.280917 (E_RNA) where: Base-Base interactions energy: -901.478 where: short stacking energy: -382.644 Base-Backbone interact. energy: -0.602 local terms energy: -487.200841 where: bonds (distance) C4'-P energy: -108.231 bonds (distance) P-C4' energy: -119.048 flat angles C4'-P-C4' energy: -114.599 flat angles P-C4'-P energy: -70.882 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 8.475 (S_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: 200 Temperature: 1.350000 Total energy: -1381.475296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.475296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.429923 (E_RNA) where: Base-Base interactions energy: -898.656 where: short stacking energy: -409.064 Base-Backbone interact. energy: -0.232 local terms energy: -499.542124 where: bonds (distance) C4'-P energy: -103.410 bonds (distance) P-C4' energy: -110.086 flat angles C4'-P-C4' energy: -124.608 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -102.029 Dist. restrs. and SS energy: 16.955 (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: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2437.876342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.876342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.389829 (E_RNA) where: Base-Base interactions energy: -1643.247 where: short stacking energy: -720.346 Base-Backbone interact. energy: -4.689 local terms energy: -794.454116 where: bonds (distance) C4'-P energy: -151.361 bonds (distance) P-C4' energy: -149.170 flat angles C4'-P-C4' energy: -160.387 flat angles P-C4'-P energy: -109.672 tors. eta vs tors. theta energy: -223.863 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2300.899441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.899441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.758165 (E_RNA) where: Base-Base interactions energy: -1559.661 where: short stacking energy: -674.878 Base-Backbone interact. energy: -4.565 local terms energy: -744.531519 where: bonds (distance) C4'-P energy: -134.964 bonds (distance) P-C4' energy: -135.833 flat angles C4'-P-C4' energy: -155.888 flat angles P-C4'-P energy: -103.753 tors. eta vs tors. theta energy: -214.094 Dist. restrs. and SS energy: 7.859 (S_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: 201 Temperature: 1.000000 Total energy: -2176.939780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.939780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.102090 (E_RNA) where: Base-Base interactions energy: -1449.981 where: short stacking energy: -633.242 Base-Backbone interact. energy: -4.510 local terms energy: -724.611609 where: bonds (distance) C4'-P energy: -123.266 bonds (distance) P-C4' energy: -138.446 flat angles C4'-P-C4' energy: -157.369 flat angles P-C4'-P energy: -108.705 tors. eta vs tors. theta energy: -196.826 Dist. restrs. and SS energy: 2.162 (S_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: 201 Temperature: 1.050000 Total energy: -2134.201239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.201239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.225035 (E_RNA) where: Base-Base interactions energy: -1426.543 where: short stacking energy: -629.490 Base-Backbone interact. energy: -3.921 local terms energy: -705.760746 where: bonds (distance) C4'-P energy: -141.154 bonds (distance) P-C4' energy: -114.299 flat angles C4'-P-C4' energy: -143.252 flat angles P-C4'-P energy: -106.259 tors. eta vs tors. theta energy: -200.796 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1931.012898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.012898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.172417 (E_RNA) where: Base-Base interactions energy: -1251.866 where: short stacking energy: -546.263 Base-Backbone interact. energy: -4.934 local terms energy: -678.372296 where: bonds (distance) C4'-P energy: -141.599 bonds (distance) P-C4' energy: -139.939 flat angles C4'-P-C4' energy: -142.947 flat angles P-C4'-P energy: -89.932 tors. eta vs tors. theta energy: -163.955 Dist. restrs. and SS energy: 4.160 (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: 201 Temperature: 1.150000 Total energy: -1793.499421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.499421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.876453 (E_RNA) where: Base-Base interactions energy: -1204.818 where: short stacking energy: -504.797 Base-Backbone interact. energy: -1.452 local terms energy: -588.606806 where: bonds (distance) C4'-P energy: -116.358 bonds (distance) P-C4' energy: -113.487 flat angles C4'-P-C4' energy: -131.725 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -142.665 Dist. restrs. and SS energy: 1.377 (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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1631.863785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.863785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.306853 (E_RNA) where: Base-Base interactions energy: -1103.337 where: short stacking energy: -470.452 Base-Backbone interact. energy: -2.740 local terms energy: -536.229820 where: bonds (distance) C4'-P energy: -99.007 bonds (distance) P-C4' energy: -124.844 flat angles C4'-P-C4' energy: -130.323 flat angles P-C4'-P energy: -70.573 tors. eta vs tors. theta energy: -111.483 Dist. restrs. and SS energy: 10.443 (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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1549.897738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.897738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.186432 (E_RNA) where: Base-Base interactions energy: -1001.850 where: short stacking energy: -439.595 Base-Backbone interact. energy: -4.114 local terms energy: -549.222611 where: bonds (distance) C4'-P energy: -112.720 bonds (distance) P-C4' energy: -110.134 flat angles C4'-P-C4' energy: -123.987 flat angles P-C4'-P energy: -83.955 tors. eta vs tors. theta energy: -118.427 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1325.938775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.938775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.324308 (E_RNA) where: Base-Base interactions energy: -842.961 where: short stacking energy: -338.728 Base-Backbone interact. energy: 1.301 local terms energy: -497.663878 where: bonds (distance) C4'-P energy: -123.154 bonds (distance) P-C4' energy: -130.788 flat angles C4'-P-C4' energy: -85.363 flat angles P-C4'-P energy: -85.116 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 13.386 (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: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1353.088656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.088656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.196444 (E_RNA) where: Base-Base interactions energy: -895.097 where: short stacking energy: -381.319 Base-Backbone interact. energy: 1.862 local terms energy: -466.961882 where: bonds (distance) C4'-P energy: -108.131 bonds (distance) P-C4' energy: -105.764 flat angles C4'-P-C4' energy: -110.303 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -88.249 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2447.576597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.576597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.774402 (E_RNA) where: Base-Base interactions energy: -1654.320 where: short stacking energy: -715.921 Base-Backbone interact. energy: -4.546 local terms energy: -793.908056 where: bonds (distance) C4'-P energy: -141.212 bonds (distance) P-C4' energy: -148.683 flat angles C4'-P-C4' energy: -165.263 flat angles P-C4'-P energy: -113.085 tors. eta vs tors. theta energy: -225.666 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2312.539508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.539508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.311603 (E_RNA) where: Base-Base interactions energy: -1586.943 where: short stacking energy: -677.905 Base-Backbone interact. energy: -3.456 local terms energy: -730.912335 where: bonds (distance) C4'-P energy: -122.570 bonds (distance) P-C4' energy: -134.299 flat angles C4'-P-C4' energy: -150.480 flat angles P-C4'-P energy: -106.624 tors. eta vs tors. theta energy: -216.939 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2211.359860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.359860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.334291 (E_RNA) where: Base-Base interactions energy: -1505.326 where: short stacking energy: -643.966 Base-Backbone interact. energy: -0.230 local terms energy: -707.778488 where: bonds (distance) C4'-P energy: -129.774 bonds (distance) P-C4' energy: -127.292 flat angles C4'-P-C4' energy: -152.733 flat angles P-C4'-P energy: -104.145 tors. eta vs tors. theta energy: -193.835 Dist. restrs. and SS energy: 1.974 (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: 202 Temperature: 1.050000 Total energy: -2086.479183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.479183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.445717 (E_RNA) where: Base-Base interactions energy: -1434.028 where: short stacking energy: -631.059 Base-Backbone interact. energy: 3.994 local terms energy: -657.411777 where: bonds (distance) C4'-P energy: -115.418 bonds (distance) P-C4' energy: -116.498 flat angles C4'-P-C4' energy: -147.667 flat angles P-C4'-P energy: -97.077 tors. eta vs tors. theta energy: -180.753 Dist. restrs. and SS energy: 0.967 (S_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: 202 Temperature: 1.100000 Total energy: -1915.257120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.257120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.783676 (E_RNA) where: Base-Base interactions energy: -1273.437 where: short stacking energy: -551.268 Base-Backbone interact. energy: -2.760 local terms energy: -641.586693 where: bonds (distance) C4'-P energy: -132.238 bonds (distance) P-C4' energy: -118.310 flat angles C4'-P-C4' energy: -136.683 flat angles P-C4'-P energy: -81.788 tors. eta vs tors. theta energy: -172.567 Dist. restrs. and SS energy: 2.527 (S_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: 202 Temperature: 1.150000 Total energy: -1820.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.593732 (E_RNA) where: Base-Base interactions energy: -1223.247 where: short stacking energy: -545.047 Base-Backbone interact. energy: -3.708 local terms energy: -595.639293 where: bonds (distance) C4'-P energy: -101.742 bonds (distance) P-C4' energy: -136.255 flat angles C4'-P-C4' energy: -138.286 flat angles P-C4'-P energy: -69.589 tors. eta vs tors. theta energy: -149.767 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: 202 Temperature: 1.200000 Total energy: -1637.685281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.685281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.683768 (E_RNA) where: Base-Base interactions energy: -1067.321 where: short stacking energy: -423.832 Base-Backbone interact. energy: -0.833 local terms energy: -575.530005 where: bonds (distance) C4'-P energy: -140.989 bonds (distance) P-C4' energy: -119.148 flat angles C4'-P-C4' energy: -127.629 flat angles P-C4'-P energy: -82.906 tors. eta vs tors. theta energy: -104.858 Dist. restrs. and SS energy: 5.998 (S_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: -1562.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.419475 (E_RNA) where: Base-Base interactions energy: -1043.373 where: short stacking energy: -439.495 Base-Backbone interact. energy: 3.444 local terms energy: -527.490929 where: bonds (distance) C4'-P energy: -102.394 bonds (distance) P-C4' energy: -105.250 flat angles C4'-P-C4' energy: -123.873 flat angles P-C4'-P energy: -80.847 tors. eta vs tors. theta energy: -115.127 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1440.287542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.287542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.876045 (E_RNA) where: Base-Base interactions energy: -945.843 where: short stacking energy: -404.513 Base-Backbone interact. energy: 1.715 local terms energy: -500.747918 where: bonds (distance) C4'-P energy: -99.900 bonds (distance) P-C4' energy: -121.644 flat angles C4'-P-C4' energy: -128.175 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -92.530 Dist. restrs. and SS energy: 4.589 (S_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: 202 Temperature: 1.350000 Total energy: -1359.527289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.527289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.693127 (E_RNA) where: Base-Base interactions energy: -871.507 where: short stacking energy: -378.718 Base-Backbone interact. energy: -0.196 local terms energy: -502.989907 where: bonds (distance) C4'-P energy: -105.760 bonds (distance) P-C4' energy: -112.133 flat angles C4'-P-C4' energy: -126.044 flat angles P-C4'-P energy: -65.518 tors. eta vs tors. theta energy: -93.535 Dist. restrs. and SS energy: 15.166 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2414.411388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.411388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.792511 (E_RNA) where: Base-Base interactions energy: -1628.593 where: short stacking energy: -701.316 Base-Backbone interact. energy: -4.644 local terms energy: -785.555311 where: bonds (distance) C4'-P energy: -149.721 bonds (distance) P-C4' energy: -141.977 flat angles C4'-P-C4' energy: -158.850 flat angles P-C4'-P energy: -111.542 tors. eta vs tors. theta energy: -223.465 Dist. restrs. and SS energy: 4.381 (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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2338.763193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.763193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.354016 (E_RNA) where: Base-Base interactions energy: -1609.776 where: short stacking energy: -704.229 Base-Backbone interact. energy: -7.336 local terms energy: -729.242052 where: bonds (distance) C4'-P energy: -133.028 bonds (distance) P-C4' energy: -126.392 flat angles C4'-P-C4' energy: -154.608 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -211.805 Dist. restrs. and SS energy: 7.591 (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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2185.588155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.588155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.160666 (E_RNA) where: Base-Base interactions energy: -1454.114 where: short stacking energy: -652.728 Base-Backbone interact. energy: -2.740 local terms energy: -730.307263 where: bonds (distance) C4'-P energy: -144.852 bonds (distance) P-C4' energy: -134.197 flat angles C4'-P-C4' energy: -148.704 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -202.819 Dist. restrs. and SS energy: 1.573 (S_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: -2123.403649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.403649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.627076 (E_RNA) where: Base-Base interactions energy: -1446.107 where: short stacking energy: -620.863 Base-Backbone interact. energy: 0.514 local terms energy: -680.034180 where: bonds (distance) C4'-P energy: -122.609 bonds (distance) P-C4' energy: -127.050 flat angles C4'-P-C4' energy: -142.751 flat angles P-C4'-P energy: -104.479 tors. eta vs tors. theta energy: -183.145 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1924.181957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.181957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.403225 (E_RNA) where: Base-Base interactions energy: -1262.950 where: short stacking energy: -531.598 Base-Backbone interact. energy: -4.133 local terms energy: -662.320644 where: bonds (distance) C4'-P energy: -132.953 bonds (distance) P-C4' energy: -135.188 flat angles C4'-P-C4' energy: -134.368 flat angles P-C4'-P energy: -107.031 tors. eta vs tors. theta energy: -152.780 Dist. restrs. and SS energy: 5.221 (S_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: 203 Temperature: 1.150000 Total energy: -1825.361007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.361007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.871900 (E_RNA) where: Base-Base interactions energy: -1236.568 where: short stacking energy: -544.183 Base-Backbone interact. energy: -3.482 local terms energy: -586.822072 where: bonds (distance) C4'-P energy: -92.121 bonds (distance) P-C4' energy: -128.382 flat angles C4'-P-C4' energy: -118.751 flat angles P-C4'-P energy: -87.654 tors. eta vs tors. theta energy: -159.913 Dist. restrs. and SS energy: 1.511 (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: 203 Temperature: 1.200000 Total energy: -1661.280345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.280345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.213024 (E_RNA) where: Base-Base interactions energy: -1100.164 where: short stacking energy: -438.935 Base-Backbone interact. energy: 2.126 local terms energy: -571.175078 where: bonds (distance) C4'-P energy: -115.566 bonds (distance) P-C4' energy: -130.431 flat angles C4'-P-C4' energy: -116.328 flat angles P-C4'-P energy: -91.292 tors. eta vs tors. theta energy: -117.559 Dist. restrs. and SS energy: 7.933 (S_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: -1595.010793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.010793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.000004 (E_RNA) where: Base-Base interactions energy: -1024.301 where: short stacking energy: -453.139 Base-Backbone interact. energy: 1.964 local terms energy: -577.662976 where: bonds (distance) C4'-P energy: -111.035 bonds (distance) P-C4' energy: -126.234 flat angles C4'-P-C4' energy: -138.636 flat angles P-C4'-P energy: -82.432 tors. eta vs tors. theta energy: -119.326 Dist. restrs. and SS energy: 4.989 (S_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: 203 Temperature: 1.300000 Total energy: -1444.774211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.774211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.083662 (E_RNA) where: Base-Base interactions energy: -943.611 where: short stacking energy: -400.951 Base-Backbone interact. energy: -2.023 local terms energy: -501.449802 where: bonds (distance) C4'-P energy: -115.379 bonds (distance) P-C4' energy: -111.494 flat angles C4'-P-C4' energy: -104.413 flat angles P-C4'-P energy: -66.456 tors. eta vs tors. theta energy: -103.707 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1270.357070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.357070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.830752 (E_RNA) where: Base-Base interactions energy: -788.332 where: short stacking energy: -319.872 Base-Backbone interact. energy: 0.927 local terms energy: -486.425972 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -123.951 flat angles C4'-P-C4' energy: -97.859 flat angles P-C4'-P energy: -68.883 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: 3.474 (S_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: -2404.793454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.793454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.793822 (E_RNA) where: Base-Base interactions energy: -1639.038 where: short stacking energy: -724.353 Base-Backbone interact. energy: -5.889 local terms energy: -766.866564 where: bonds (distance) C4'-P energy: -128.612 bonds (distance) P-C4' energy: -142.562 flat angles C4'-P-C4' energy: -162.635 flat angles P-C4'-P energy: -106.216 tors. eta vs tors. theta energy: -226.842 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2362.474426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.474426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.836322 (E_RNA) where: Base-Base interactions energy: -1599.037 where: short stacking energy: -667.497 Base-Backbone interact. energy: -5.120 local terms energy: -762.679369 where: bonds (distance) C4'-P energy: -140.930 bonds (distance) P-C4' energy: -135.843 flat angles C4'-P-C4' energy: -158.765 flat angles P-C4'-P energy: -106.430 tors. eta vs tors. theta energy: -220.711 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2177.257170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.257170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.082940 (E_RNA) where: Base-Base interactions energy: -1457.387 where: short stacking energy: -637.751 Base-Backbone interact. energy: 2.334 local terms energy: -726.030239 where: bonds (distance) C4'-P energy: -132.605 bonds (distance) P-C4' energy: -142.086 flat angles C4'-P-C4' energy: -139.748 flat angles P-C4'-P energy: -109.373 tors. eta vs tors. theta energy: -202.219 Dist. restrs. and SS energy: 3.826 (S_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: -2110.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.359321 (E_RNA) where: Base-Base interactions energy: -1422.504 where: short stacking energy: -641.574 Base-Backbone interact. energy: -2.260 local terms energy: -687.595633 where: bonds (distance) C4'-P energy: -128.626 bonds (distance) P-C4' energy: -115.032 flat angles C4'-P-C4' energy: -152.583 flat angles P-C4'-P energy: -106.349 tors. eta vs tors. theta energy: -185.005 Dist. restrs. and SS energy: 1.567 (S_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: -1923.553632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.553632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.941380 (E_RNA) where: Base-Base interactions energy: -1293.612 where: short stacking energy: -546.107 Base-Backbone interact. energy: -0.794 local terms energy: -633.535009 where: bonds (distance) C4'-P energy: -128.607 bonds (distance) P-C4' energy: -115.359 flat angles C4'-P-C4' energy: -141.053 flat angles P-C4'-P energy: -89.290 tors. eta vs tors. theta energy: -159.228 Dist. restrs. and SS energy: 4.388 (S_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: 204 Temperature: 1.150000 Total energy: -1839.763935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.763935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.487036 (E_RNA) where: Base-Base interactions energy: -1243.814 where: short stacking energy: -525.657 Base-Backbone interact. energy: -3.446 local terms energy: -597.227090 where: bonds (distance) C4'-P energy: -129.183 bonds (distance) P-C4' energy: -116.254 flat angles C4'-P-C4' energy: -119.470 flat angles P-C4'-P energy: -82.647 tors. eta vs tors. theta energy: -149.673 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1670.896959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.896959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.955914 (E_RNA) where: Base-Base interactions energy: -1087.476 where: short stacking energy: -444.761 Base-Backbone interact. energy: -0.041 local terms energy: -588.438260 where: bonds (distance) C4'-P energy: -122.697 bonds (distance) P-C4' energy: -137.920 flat angles C4'-P-C4' energy: -125.325 flat angles P-C4'-P energy: -84.797 tors. eta vs tors. theta energy: -117.699 Dist. restrs. and SS energy: 5.059 (S_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: -1578.077452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.077452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.202989 (E_RNA) where: Base-Base interactions energy: -1014.588 where: short stacking energy: -445.011 Base-Backbone interact. energy: -1.661 local terms energy: -566.954144 where: bonds (distance) C4'-P energy: -109.105 bonds (distance) P-C4' energy: -130.573 flat angles C4'-P-C4' energy: -128.763 flat angles P-C4'-P energy: -77.223 tors. eta vs tors. theta energy: -121.289 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1408.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.584515 (E_RNA) where: Base-Base interactions energy: -928.766 where: short stacking energy: -377.735 Base-Backbone interact. energy: -2.015 local terms energy: -480.803774 where: bonds (distance) C4'-P energy: -116.795 bonds (distance) P-C4' energy: -116.007 flat angles C4'-P-C4' energy: -97.338 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -84.372 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1297.960244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.166178 (E_RNA) where: Base-Base interactions energy: -843.375 where: short stacking energy: -360.627 Base-Backbone interact. energy: 1.526 local terms energy: -467.316609 where: bonds (distance) C4'-P energy: -119.474 bonds (distance) P-C4' energy: -101.995 flat angles C4'-P-C4' energy: -109.196 flat angles P-C4'-P energy: -71.444 tors. eta vs tors. theta energy: -65.206 Dist. restrs. and SS energy: 11.206 (S_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: -2385.059507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.059507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.429215 (E_RNA) where: Base-Base interactions energy: -1648.264 where: short stacking energy: -716.421 Base-Backbone interact. energy: -4.571 local terms energy: -737.594975 where: bonds (distance) C4'-P energy: -135.920 bonds (distance) P-C4' energy: -118.879 flat angles C4'-P-C4' energy: -157.497 flat angles P-C4'-P energy: -101.996 tors. eta vs tors. theta energy: -223.303 Dist. restrs. and SS energy: 5.370 (S_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: -2349.491545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.650158 (E_RNA) where: Base-Base interactions energy: -1565.023 where: short stacking energy: -664.947 Base-Backbone interact. energy: -3.735 local terms energy: -784.892267 where: bonds (distance) C4'-P energy: -147.842 bonds (distance) P-C4' energy: -148.369 flat angles C4'-P-C4' energy: -156.609 flat angles P-C4'-P energy: -112.014 tors. eta vs tors. theta energy: -220.058 Dist. restrs. and SS energy: 4.159 (S_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: 205 Temperature: 1.000000 Total energy: -2171.993431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.993431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.286959 (E_RNA) where: Base-Base interactions energy: -1466.526 where: short stacking energy: -641.561 Base-Backbone interact. energy: 0.025 local terms energy: -707.785311 where: bonds (distance) C4'-P energy: -109.331 bonds (distance) P-C4' energy: -152.433 flat angles C4'-P-C4' energy: -151.355 flat angles P-C4'-P energy: -99.556 tors. eta vs tors. theta energy: -195.111 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: 205 Temperature: 1.050000 Total energy: -2096.556897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.556897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.841820 (E_RNA) where: Base-Base interactions energy: -1417.667 where: short stacking energy: -611.352 Base-Backbone interact. energy: -2.989 local terms energy: -677.185288 where: bonds (distance) C4'-P energy: -131.363 bonds (distance) P-C4' energy: -132.386 flat angles C4'-P-C4' energy: -145.504 flat angles P-C4'-P energy: -85.818 tors. eta vs tors. theta energy: -182.113 Dist. restrs. and SS energy: 1.285 (S_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: -1932.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.435225 (E_RNA) where: Base-Base interactions energy: -1282.029 where: short stacking energy: -575.775 Base-Backbone interact. energy: -4.317 local terms energy: -648.088547 where: bonds (distance) C4'-P energy: -107.576 bonds (distance) P-C4' energy: -115.303 flat angles C4'-P-C4' energy: -157.078 flat angles P-C4'-P energy: -91.955 tors. eta vs tors. theta energy: -176.177 Dist. restrs. and SS energy: 2.319 (S_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: 205 Temperature: 1.150000 Total energy: -1836.368286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.368286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.994584 (E_RNA) where: Base-Base interactions energy: -1246.904 where: short stacking energy: -543.152 Base-Backbone interact. energy: 3.445 local terms energy: -594.535495 where: bonds (distance) C4'-P energy: -115.326 bonds (distance) P-C4' energy: -133.340 flat angles C4'-P-C4' energy: -121.373 flat angles P-C4'-P energy: -78.352 tors. eta vs tors. theta energy: -146.144 Dist. restrs. and SS energy: 1.626 (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: 205 Temperature: 1.200000 Total energy: -1677.389935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.389935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.358374 (E_RNA) where: Base-Base interactions energy: -1144.768 where: short stacking energy: -490.851 Base-Backbone interact. energy: -0.493 local terms energy: -535.097632 where: bonds (distance) C4'-P energy: -120.377 bonds (distance) P-C4' energy: -95.800 flat angles C4'-P-C4' energy: -113.910 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -119.672 Dist. restrs. and SS energy: 2.968 (S_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: -1530.375466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.375466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.438077 (E_RNA) where: Base-Base interactions energy: -1008.293 where: short stacking energy: -427.583 Base-Backbone interact. energy: 9.493 local terms energy: -539.638155 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -104.961 flat angles C4'-P-C4' energy: -123.570 flat angles P-C4'-P energy: -84.781 tors. eta vs tors. theta energy: -104.593 Dist. restrs. and SS energy: 8.063 (S_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: 205 Temperature: 1.300000 Total energy: -1455.516665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.516665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.181735 (E_RNA) where: Base-Base interactions energy: -913.108 where: short stacking energy: -387.036 Base-Backbone interact. energy: 2.712 local terms energy: -547.785900 where: bonds (distance) C4'-P energy: -127.229 bonds (distance) P-C4' energy: -122.893 flat angles C4'-P-C4' energy: -129.172 flat angles P-C4'-P energy: -68.109 tors. eta vs tors. theta energy: -100.383 Dist. restrs. and SS energy: 2.665 (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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1260.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.257944 (E_RNA) where: Base-Base interactions energy: -780.843 where: short stacking energy: -333.789 Base-Backbone interact. energy: 1.421 local terms energy: -487.836183 where: bonds (distance) C4'-P energy: -93.204 bonds (distance) P-C4' energy: -126.354 flat angles C4'-P-C4' energy: -121.449 flat angles P-C4'-P energy: -77.072 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: 6.850 (S_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: 206 Temperature: 0.900000 Total energy: -2409.748158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.748158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.716883 (E_RNA) where: Base-Base interactions energy: -1654.564 where: short stacking energy: -707.982 Base-Backbone interact. energy: -3.582 local terms energy: -754.571216 where: bonds (distance) C4'-P energy: -146.055 bonds (distance) P-C4' energy: -126.941 flat angles C4'-P-C4' energy: -149.820 flat angles P-C4'-P energy: -109.623 tors. eta vs tors. theta energy: -222.133 Dist. restrs. and SS energy: 2.969 (S_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: 206 Temperature: 0.950000 Total energy: -2346.398598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.398598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.733277 (E_RNA) where: Base-Base interactions energy: -1596.347 where: short stacking energy: -669.962 Base-Backbone interact. energy: -4.128 local terms energy: -751.258419 where: bonds (distance) C4'-P energy: -134.883 bonds (distance) P-C4' energy: -137.309 flat angles C4'-P-C4' energy: -148.078 flat angles P-C4'-P energy: -108.108 tors. eta vs tors. theta energy: -222.881 Dist. restrs. and SS energy: 5.335 (S_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: 206 Temperature: 1.000000 Total energy: -2207.583659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.583659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.386291 (E_RNA) where: Base-Base interactions energy: -1493.512 where: short stacking energy: -660.726 Base-Backbone interact. energy: -2.876 local terms energy: -712.997792 where: bonds (distance) C4'-P energy: -145.169 bonds (distance) P-C4' energy: -128.501 flat angles C4'-P-C4' energy: -148.179 flat angles P-C4'-P energy: -83.620 tors. eta vs tors. theta energy: -207.529 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2086.430026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.430026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.545307 (E_RNA) where: Base-Base interactions energy: -1387.557 where: short stacking energy: -613.505 Base-Backbone interact. energy: -1.160 local terms energy: -699.828621 where: bonds (distance) C4'-P energy: -128.385 bonds (distance) P-C4' energy: -139.191 flat angles C4'-P-C4' energy: -146.550 flat angles P-C4'-P energy: -94.071 tors. eta vs tors. theta energy: -191.631 Dist. restrs. and SS energy: 2.115 (S_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: -1894.174372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.174372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.171163 (E_RNA) where: Base-Base interactions energy: -1256.421 where: short stacking energy: -546.715 Base-Backbone interact. energy: -1.310 local terms energy: -639.439668 where: bonds (distance) C4'-P energy: -117.144 bonds (distance) P-C4' energy: -134.880 flat angles C4'-P-C4' energy: -143.985 flat angles P-C4'-P energy: -86.513 tors. eta vs tors. theta energy: -156.917 Dist. restrs. and SS energy: 2.997 (S_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: 206 Temperature: 1.150000 Total energy: -1822.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.503216 (E_RNA) where: Base-Base interactions energy: -1228.786 where: short stacking energy: -527.053 Base-Backbone interact. energy: -2.311 local terms energy: -593.406110 where: bonds (distance) C4'-P energy: -112.751 bonds (distance) P-C4' energy: -113.354 flat angles C4'-P-C4' energy: -134.881 flat angles P-C4'-P energy: -76.035 tors. eta vs tors. theta energy: -156.385 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1719.977238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.437786 (E_RNA) where: Base-Base interactions energy: -1197.225 where: short stacking energy: -490.579 Base-Backbone interact. energy: -2.139 local terms energy: -534.073498 where: bonds (distance) C4'-P energy: -103.240 bonds (distance) P-C4' energy: -110.627 flat angles C4'-P-C4' energy: -126.352 flat angles P-C4'-P energy: -77.220 tors. eta vs tors. theta energy: -116.635 Dist. restrs. and SS energy: 13.461 (S_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: 206 Temperature: 1.250000 Total energy: -1553.953401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.953401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.446595 (E_RNA) where: Base-Base interactions energy: -1013.039 where: short stacking energy: -432.434 Base-Backbone interact. energy: -1.726 local terms energy: -548.681639 where: bonds (distance) C4'-P energy: -113.090 bonds (distance) P-C4' energy: -114.666 flat angles C4'-P-C4' energy: -129.801 flat angles P-C4'-P energy: -76.207 tors. eta vs tors. theta energy: -114.918 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1431.283195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.283195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.558108 (E_RNA) where: Base-Base interactions energy: -950.481 where: short stacking energy: -408.243 Base-Backbone interact. energy: 3.641 local terms energy: -488.717203 where: bonds (distance) C4'-P energy: -125.288 bonds (distance) P-C4' energy: -111.117 flat angles C4'-P-C4' energy: -110.661 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -93.360 Dist. restrs. and SS energy: 4.275 (S_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: 206 Temperature: 1.350000 Total energy: -1287.803508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.803508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.508259 (E_RNA) where: Base-Base interactions energy: -823.304 where: short stacking energy: -340.410 Base-Backbone interact. energy: -2.130 local terms energy: -473.074102 where: bonds (distance) C4'-P energy: -113.823 bonds (distance) P-C4' energy: -111.968 flat angles C4'-P-C4' energy: -114.592 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -72.751 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2420.338472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.338472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.597392 (E_RNA) where: Base-Base interactions energy: -1630.857 where: short stacking energy: -732.373 Base-Backbone interact. energy: 0.125 local terms energy: -792.865520 where: bonds (distance) C4'-P energy: -146.029 bonds (distance) P-C4' energy: -148.293 flat angles C4'-P-C4' energy: -159.007 flat angles P-C4'-P energy: -109.855 tors. eta vs tors. theta energy: -229.681 Dist. restrs. and SS energy: 3.259 (S_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: 207 Temperature: 0.950000 Total energy: -2318.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.714343 (E_RNA) where: Base-Base interactions energy: -1562.691 where: short stacking energy: -677.378 Base-Backbone interact. energy: -4.601 local terms energy: -758.422039 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -123.587 flat angles C4'-P-C4' energy: -152.505 flat angles P-C4'-P energy: -120.734 tors. eta vs tors. theta energy: -227.723 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2195.650980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.650980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.054844 (E_RNA) where: Base-Base interactions energy: -1510.346 where: short stacking energy: -655.550 Base-Backbone interact. energy: -2.908 local terms energy: -683.801134 where: bonds (distance) C4'-P energy: -121.905 bonds (distance) P-C4' energy: -132.280 flat angles C4'-P-C4' energy: -139.230 flat angles P-C4'-P energy: -88.863 tors. eta vs tors. theta energy: -201.522 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2125.929779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.929779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.219543 (E_RNA) where: Base-Base interactions energy: -1437.103 where: short stacking energy: -621.955 Base-Backbone interact. energy: -2.906 local terms energy: -688.210662 where: bonds (distance) C4'-P energy: -119.681 bonds (distance) P-C4' energy: -114.605 flat angles C4'-P-C4' energy: -146.466 flat angles P-C4'-P energy: -103.099 tors. eta vs tors. theta energy: -204.359 Dist. restrs. and SS energy: 2.290 (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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1862.641972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.641972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.222054 (E_RNA) where: Base-Base interactions energy: -1238.596 where: short stacking energy: -539.340 Base-Backbone interact. energy: 4.210 local terms energy: -632.836452 where: bonds (distance) C4'-P energy: -137.581 bonds (distance) P-C4' energy: -112.050 flat angles C4'-P-C4' energy: -141.252 flat angles P-C4'-P energy: -80.932 tors. eta vs tors. theta energy: -161.022 Dist. restrs. and SS energy: 4.580 (S_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: 207 Temperature: 1.150000 Total energy: -1799.114855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.114855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.743988 (E_RNA) where: Base-Base interactions energy: -1229.042 where: short stacking energy: -504.462 Base-Backbone interact. energy: -0.246 local terms energy: -571.456119 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -102.830 flat angles C4'-P-C4' energy: -131.271 flat angles P-C4'-P energy: -85.867 tors. eta vs tors. theta energy: -133.071 Dist. restrs. and SS energy: 1.629 (S_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: 207 Temperature: 1.200000 Total energy: -1740.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.636391 (E_RNA) where: Base-Base interactions energy: -1174.110 where: short stacking energy: -488.625 Base-Backbone interact. energy: -0.702 local terms energy: -569.824371 where: bonds (distance) C4'-P energy: -109.915 bonds (distance) P-C4' energy: -120.074 flat angles C4'-P-C4' energy: -133.640 flat angles P-C4'-P energy: -72.257 tors. eta vs tors. theta energy: -133.939 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1547.570830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.570830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.864146 (E_RNA) where: Base-Base interactions energy: -1025.574 where: short stacking energy: -433.967 Base-Backbone interact. energy: -2.348 local terms energy: -525.942322 where: bonds (distance) C4'-P energy: -109.406 bonds (distance) P-C4' energy: -115.588 flat angles C4'-P-C4' energy: -132.517 flat angles P-C4'-P energy: -78.158 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: 6.293 (S_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: 207 Temperature: 1.300000 Total energy: -1429.023564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.023564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.923912 (E_RNA) where: Base-Base interactions energy: -914.392 where: short stacking energy: -392.383 Base-Backbone interact. energy: 1.370 local terms energy: -518.902145 where: bonds (distance) C4'-P energy: -113.818 bonds (distance) P-C4' energy: -129.011 flat angles C4'-P-C4' energy: -124.628 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -85.978 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1287.524295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.524295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.061160 (E_RNA) where: Base-Base interactions energy: -833.482 where: short stacking energy: -341.862 Base-Backbone interact. energy: -0.458 local terms energy: -460.121138 where: bonds (distance) C4'-P energy: -104.128 bonds (distance) P-C4' energy: -112.474 flat angles C4'-P-C4' energy: -108.645 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -74.148 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2415.152783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.152783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.658105 (E_RNA) where: Base-Base interactions energy: -1610.863 where: short stacking energy: -706.321 Base-Backbone interact. energy: -4.652 local terms energy: -803.142876 where: bonds (distance) C4'-P energy: -151.507 bonds (distance) P-C4' energy: -142.988 flat angles C4'-P-C4' energy: -166.900 flat angles P-C4'-P energy: -110.923 tors. eta vs tors. theta energy: -230.825 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: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2340.871673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.144822 (E_RNA) where: Base-Base interactions energy: -1593.035 where: short stacking energy: -661.645 Base-Backbone interact. energy: -7.001 local terms energy: -749.109206 where: bonds (distance) C4'-P energy: -148.736 bonds (distance) P-C4' energy: -127.036 flat angles C4'-P-C4' energy: -149.926 flat angles P-C4'-P energy: -112.807 tors. eta vs tors. theta energy: -210.605 Dist. restrs. and SS energy: 8.273 (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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2201.591008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.591008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.524728 (E_RNA) where: Base-Base interactions energy: -1472.748 where: short stacking energy: -643.226 Base-Backbone interact. energy: -2.060 local terms energy: -728.717216 where: bonds (distance) C4'-P energy: -129.442 bonds (distance) P-C4' energy: -135.686 flat angles C4'-P-C4' energy: -155.325 flat angles P-C4'-P energy: -110.537 tors. eta vs tors. theta energy: -197.728 Dist. restrs. and SS energy: 1.934 (S_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: 208 Temperature: 1.050000 Total energy: -2156.723221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.723221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.823127 (E_RNA) where: Base-Base interactions energy: -1455.878 where: short stacking energy: -629.242 Base-Backbone interact. energy: -3.258 local terms energy: -699.686735 where: bonds (distance) C4'-P energy: -119.051 bonds (distance) P-C4' energy: -130.366 flat angles C4'-P-C4' energy: -154.454 flat angles P-C4'-P energy: -103.847 tors. eta vs tors. theta energy: -191.969 Dist. restrs. and SS energy: 2.100 (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: 208 Temperature: 1.100000 Total energy: -1967.416662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.416662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.256601 (E_RNA) where: Base-Base interactions energy: -1324.866 where: short stacking energy: -562.394 Base-Backbone interact. energy: 1.753 local terms energy: -649.143179 where: bonds (distance) C4'-P energy: -118.459 bonds (distance) P-C4' energy: -141.324 flat angles C4'-P-C4' energy: -131.085 flat angles P-C4'-P energy: -92.810 tors. eta vs tors. theta energy: -165.466 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1760.644162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.644162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.863352 (E_RNA) where: Base-Base interactions energy: -1138.936 where: short stacking energy: -480.466 Base-Backbone interact. energy: -1.861 local terms energy: -621.067105 where: bonds (distance) C4'-P energy: -123.793 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -135.832 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -138.832 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1653.763009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.763009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.036137 (E_RNA) where: Base-Base interactions energy: -1128.176 where: short stacking energy: -493.406 Base-Backbone interact. energy: 0.538 local terms energy: -535.398451 where: bonds (distance) C4'-P energy: -108.225 bonds (distance) P-C4' energy: -115.910 flat angles C4'-P-C4' energy: -117.522 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: -127.105 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1641.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.933667 (E_RNA) where: Base-Base interactions energy: -1102.609 where: short stacking energy: -457.023 Base-Backbone interact. energy: -3.151 local terms energy: -543.174122 where: bonds (distance) C4'-P energy: -102.683 bonds (distance) P-C4' energy: -126.848 flat angles C4'-P-C4' energy: -118.100 flat angles P-C4'-P energy: -75.634 tors. eta vs tors. theta energy: -119.909 Dist. restrs. and SS energy: 7.731 (S_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: 208 Temperature: 1.300000 Total energy: -1449.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.089253 (E_RNA) where: Base-Base interactions energy: -947.945 where: short stacking energy: -396.179 Base-Backbone interact. energy: -1.512 local terms energy: -502.633062 where: bonds (distance) C4'-P energy: -123.400 bonds (distance) P-C4' energy: -108.706 flat angles C4'-P-C4' energy: -128.623 flat angles P-C4'-P energy: -60.833 tors. eta vs tors. theta energy: -81.071 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1368.887737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.887737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.232199 (E_RNA) where: Base-Base interactions energy: -897.687 where: short stacking energy: -394.142 Base-Backbone interact. energy: 1.325 local terms energy: -477.869402 where: bonds (distance) C4'-P energy: -124.922 bonds (distance) P-C4' energy: -100.255 flat angles C4'-P-C4' energy: -117.948 flat angles P-C4'-P energy: -63.262 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: 5.344 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2427.286368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.286368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.130063 (E_RNA) where: Base-Base interactions energy: -1650.940 where: short stacking energy: -713.465 Base-Backbone interact. energy: -3.365 local terms energy: -776.824277 where: bonds (distance) C4'-P energy: -124.488 bonds (distance) P-C4' energy: -140.182 flat angles C4'-P-C4' energy: -164.708 flat angles P-C4'-P energy: -115.045 tors. eta vs tors. theta energy: -232.403 Dist. restrs. and SS energy: 3.844 (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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2324.442394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.442394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.091795 (E_RNA) where: Base-Base interactions energy: -1587.889 where: short stacking energy: -683.427 Base-Backbone interact. energy: 3.704 local terms energy: -745.907010 where: bonds (distance) C4'-P energy: -132.812 bonds (distance) P-C4' energy: -127.934 flat angles C4'-P-C4' energy: -155.757 flat angles P-C4'-P energy: -110.963 tors. eta vs tors. theta energy: -218.442 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2212.127283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.127283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.370624 (E_RNA) where: Base-Base interactions energy: -1496.748 where: short stacking energy: -660.475 Base-Backbone interact. energy: -4.265 local terms energy: -713.358442 where: bonds (distance) C4'-P energy: -128.527 bonds (distance) P-C4' energy: -130.886 flat angles C4'-P-C4' energy: -150.232 flat angles P-C4'-P energy: -100.268 tors. eta vs tors. theta energy: -203.445 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2129.215206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.215206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.797271 (E_RNA) where: Base-Base interactions energy: -1416.939 where: short stacking energy: -627.895 Base-Backbone interact. energy: -3.368 local terms energy: -710.490112 where: bonds (distance) C4'-P energy: -127.534 bonds (distance) P-C4' energy: -130.464 flat angles C4'-P-C4' energy: -156.463 flat angles P-C4'-P energy: -98.932 tors. eta vs tors. theta energy: -197.097 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1926.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.299439 (E_RNA) where: Base-Base interactions energy: -1284.415 where: short stacking energy: -557.520 Base-Backbone interact. energy: 0.004 local terms energy: -644.888999 where: bonds (distance) C4'-P energy: -124.900 bonds (distance) P-C4' energy: -121.140 flat angles C4'-P-C4' energy: -146.811 flat angles P-C4'-P energy: -84.622 tors. eta vs tors. theta energy: -167.417 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1751.942291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.942291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.335877 (E_RNA) where: Base-Base interactions energy: -1149.926 where: short stacking energy: -515.883 Base-Backbone interact. energy: 3.256 local terms energy: -606.666104 where: bonds (distance) C4'-P energy: -113.019 bonds (distance) P-C4' energy: -128.656 flat angles C4'-P-C4' energy: -132.299 flat angles P-C4'-P energy: -91.863 tors. eta vs tors. theta energy: -140.829 Dist. restrs. and SS energy: 1.394 (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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1638.489918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.489918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.075272 (E_RNA) where: Base-Base interactions energy: -1109.458 where: short stacking energy: -464.929 Base-Backbone interact. energy: -1.854 local terms energy: -534.763647 where: bonds (distance) C4'-P energy: -97.553 bonds (distance) P-C4' energy: -125.622 flat angles C4'-P-C4' energy: -111.012 flat angles P-C4'-P energy: -81.717 tors. eta vs tors. theta energy: -118.860 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: 209 Temperature: 1.250000 Total energy: -1645.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.823958 (E_RNA) where: Base-Base interactions energy: -1083.670 where: short stacking energy: -454.127 Base-Backbone interact. energy: 1.969 local terms energy: -572.123365 where: bonds (distance) C4'-P energy: -110.651 bonds (distance) P-C4' energy: -138.796 flat angles C4'-P-C4' energy: -117.184 flat angles P-C4'-P energy: -88.097 tors. eta vs tors. theta energy: -117.396 Dist. restrs. and SS energy: 8.222 (S_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: 209 Temperature: 1.300000 Total energy: -1403.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.934879 (E_RNA) where: Base-Base interactions energy: -913.236 where: short stacking energy: -382.320 Base-Backbone interact. energy: -0.631 local terms energy: -494.068355 where: bonds (distance) C4'-P energy: -100.455 bonds (distance) P-C4' energy: -114.674 flat angles C4'-P-C4' energy: -113.112 flat angles P-C4'-P energy: -76.174 tors. eta vs tors. theta energy: -89.654 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1356.829726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.829726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.795688 (E_RNA) where: Base-Base interactions energy: -867.445 where: short stacking energy: -370.135 Base-Backbone interact. energy: 1.223 local terms energy: -496.573546 where: bonds (distance) C4'-P energy: -113.777 bonds (distance) P-C4' energy: -112.896 flat angles C4'-P-C4' energy: -128.184 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -83.814 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2410.013966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.013966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.049684 (E_RNA) where: Base-Base interactions energy: -1662.143 where: short stacking energy: -697.905 Base-Backbone interact. energy: -4.871 local terms energy: -748.035829 where: bonds (distance) C4'-P energy: -143.907 bonds (distance) P-C4' energy: -135.692 flat angles C4'-P-C4' energy: -156.683 flat angles P-C4'-P energy: -89.015 tors. eta vs tors. theta energy: -222.739 Dist. restrs. and SS energy: 5.036 (S_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: 210 Temperature: 0.950000 Total energy: -2339.926265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.926265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.025149 (E_RNA) where: Base-Base interactions energy: -1609.621 where: short stacking energy: -701.112 Base-Backbone interact. energy: -7.419 local terms energy: -727.985384 where: bonds (distance) C4'-P energy: -132.708 bonds (distance) P-C4' energy: -124.473 flat angles C4'-P-C4' energy: -164.509 flat angles P-C4'-P energy: -100.542 tors. eta vs tors. theta energy: -205.753 Dist. restrs. and SS energy: 5.099 (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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2193.179901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.179901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.170999 (E_RNA) where: Base-Base interactions energy: -1485.763 where: short stacking energy: -659.096 Base-Backbone interact. energy: -2.858 local terms energy: -707.550038 where: bonds (distance) C4'-P energy: -118.516 bonds (distance) P-C4' energy: -141.016 flat angles C4'-P-C4' energy: -156.682 flat angles P-C4'-P energy: -91.733 tors. eta vs tors. theta energy: -199.603 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2137.334502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.463032 (E_RNA) where: Base-Base interactions energy: -1438.996 where: short stacking energy: -625.968 Base-Backbone interact. energy: 0.044 local terms energy: -702.511335 where: bonds (distance) C4'-P energy: -132.244 bonds (distance) P-C4' energy: -123.834 flat angles C4'-P-C4' energy: -142.038 flat angles P-C4'-P energy: -102.698 tors. eta vs tors. theta energy: -201.697 Dist. restrs. and SS energy: 4.129 (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: 210 Temperature: 1.100000 Total energy: -1878.449053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.449053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.032984 (E_RNA) where: Base-Base interactions energy: -1250.658 where: short stacking energy: -520.470 Base-Backbone interact. energy: -3.424 local terms energy: -627.950990 where: bonds (distance) C4'-P energy: -132.488 bonds (distance) P-C4' energy: -121.445 flat angles C4'-P-C4' energy: -146.313 flat angles P-C4'-P energy: -78.808 tors. eta vs tors. theta energy: -148.897 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1683.907969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.907969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.477269 (E_RNA) where: Base-Base interactions energy: -1142.148 where: short stacking energy: -482.726 Base-Backbone interact. energy: -1.418 local terms energy: -542.911389 where: bonds (distance) C4'-P energy: -96.843 bonds (distance) P-C4' energy: -119.305 flat angles C4'-P-C4' energy: -129.594 flat angles P-C4'-P energy: -81.310 tors. eta vs tors. theta energy: -115.859 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1633.033724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.033724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.181636 (E_RNA) where: Base-Base interactions energy: -1095.204 where: short stacking energy: -460.069 Base-Backbone interact. energy: -2.542 local terms energy: -544.434863 where: bonds (distance) C4'-P energy: -108.441 bonds (distance) P-C4' energy: -124.400 flat angles C4'-P-C4' energy: -123.228 flat angles P-C4'-P energy: -70.244 tors. eta vs tors. theta energy: -118.121 Dist. restrs. and SS energy: 9.148 (S_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: -1581.823362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.823362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.305207 (E_RNA) where: Base-Base interactions energy: -1050.444 where: short stacking energy: -440.642 Base-Backbone interact. energy: 0.530 local terms energy: -539.391084 where: bonds (distance) C4'-P energy: -95.809 bonds (distance) P-C4' energy: -112.331 flat angles C4'-P-C4' energy: -129.048 flat angles P-C4'-P energy: -83.989 tors. eta vs tors. theta energy: -118.213 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1397.541536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.541536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.671445 (E_RNA) where: Base-Base interactions energy: -936.284 where: short stacking energy: -375.040 Base-Backbone interact. energy: -1.958 local terms energy: -467.429742 where: bonds (distance) C4'-P energy: -109.222 bonds (distance) P-C4' energy: -100.990 flat angles C4'-P-C4' energy: -116.378 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -80.982 Dist. restrs. and SS energy: 8.130 (S_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: 210 Temperature: 1.350000 Total energy: -1329.079018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.079018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.494353 (E_RNA) where: Base-Base interactions energy: -859.315 where: short stacking energy: -365.798 Base-Backbone interact. energy: -3.936 local terms energy: -477.243230 where: bonds (distance) C4'-P energy: -117.877 bonds (distance) P-C4' energy: -107.105 flat angles C4'-P-C4' energy: -112.179 flat angles P-C4'-P energy: -59.731 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 11.415 (S_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: 211 Temperature: 0.900000 Total energy: -2443.665047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.665047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.931881 (E_RNA) where: Base-Base interactions energy: -1668.224 where: short stacking energy: -719.880 Base-Backbone interact. energy: 1.484 local terms energy: -783.191256 where: bonds (distance) C4'-P energy: -139.970 bonds (distance) P-C4' energy: -152.354 flat angles C4'-P-C4' energy: -151.141 flat angles P-C4'-P energy: -115.145 tors. eta vs tors. theta energy: -224.580 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2343.724676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.909302 (E_RNA) where: Base-Base interactions energy: -1591.762 where: short stacking energy: -694.043 Base-Backbone interact. energy: -3.688 local terms energy: -754.459394 where: bonds (distance) C4'-P energy: -141.927 bonds (distance) P-C4' energy: -142.458 flat angles C4'-P-C4' energy: -159.558 flat angles P-C4'-P energy: -89.825 tors. eta vs tors. theta energy: -220.692 Dist. restrs. and SS energy: 6.185 (S_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: 211 Temperature: 1.000000 Total energy: -2204.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.223251 (E_RNA) where: Base-Base interactions energy: -1478.922 where: short stacking energy: -661.527 Base-Backbone interact. energy: -0.088 local terms energy: -727.213917 where: bonds (distance) C4'-P energy: -131.759 bonds (distance) P-C4' energy: -131.965 flat angles C4'-P-C4' energy: -154.566 flat angles P-C4'-P energy: -109.227 tors. eta vs tors. theta energy: -199.697 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2132.032534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.032534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.896122 (E_RNA) where: Base-Base interactions energy: -1448.543 where: short stacking energy: -647.675 Base-Backbone interact. energy: -5.159 local terms energy: -680.193785 where: bonds (distance) C4'-P energy: -114.144 bonds (distance) P-C4' energy: -130.588 flat angles C4'-P-C4' energy: -142.266 flat angles P-C4'-P energy: -97.580 tors. eta vs tors. theta energy: -195.615 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1908.997377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.997377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.020201 (E_RNA) where: Base-Base interactions energy: -1272.483 where: short stacking energy: -536.978 Base-Backbone interact. energy: -1.079 local terms energy: -638.458519 where: bonds (distance) C4'-P energy: -110.139 bonds (distance) P-C4' energy: -140.770 flat angles C4'-P-C4' energy: -142.385 flat angles P-C4'-P energy: -86.222 tors. eta vs tors. theta energy: -158.942 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1735.836079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.836079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.015113 (E_RNA) where: Base-Base interactions energy: -1139.108 where: short stacking energy: -490.879 Base-Backbone interact. energy: 0.466 local terms energy: -598.373711 where: bonds (distance) C4'-P energy: -112.624 bonds (distance) P-C4' energy: -136.626 flat angles C4'-P-C4' energy: -138.688 flat angles P-C4'-P energy: -77.414 tors. eta vs tors. theta energy: -133.022 Dist. restrs. and SS energy: 1.179 (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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1728.992667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.992667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.418845 (E_RNA) where: Base-Base interactions energy: -1133.306 where: short stacking energy: -492.051 Base-Backbone interact. energy: -1.934 local terms energy: -598.179679 where: bonds (distance) C4'-P energy: -120.683 bonds (distance) P-C4' energy: -127.311 flat angles C4'-P-C4' energy: -122.655 flat angles P-C4'-P energy: -91.207 tors. eta vs tors. theta energy: -136.324 Dist. restrs. and SS energy: 4.426 (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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1568.679144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.679144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.373834 (E_RNA) where: Base-Base interactions energy: -1024.889 where: short stacking energy: -425.946 Base-Backbone interact. energy: 0.289 local terms energy: -550.773603 where: bonds (distance) C4'-P energy: -106.171 bonds (distance) P-C4' energy: -122.721 flat angles C4'-P-C4' energy: -129.019 flat angles P-C4'-P energy: -68.752 tors. eta vs tors. theta energy: -124.110 Dist. restrs. and SS energy: 6.695 (S_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: 211 Temperature: 1.300000 Total energy: -1396.205133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.205133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.949485 (E_RNA) where: Base-Base interactions energy: -960.275 where: short stacking energy: -384.991 Base-Backbone interact. energy: 2.024 local terms energy: -454.698258 where: bonds (distance) C4'-P energy: -104.656 bonds (distance) P-C4' energy: -121.615 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 16.744 (S_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: 211 Temperature: 1.350000 Total energy: -1310.518364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.518364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.783721 (E_RNA) where: Base-Base interactions energy: -850.557 where: short stacking energy: -343.490 Base-Backbone interact. energy: 0.882 local terms energy: -469.108865 where: bonds (distance) C4'-P energy: -107.237 bonds (distance) P-C4' energy: -135.120 flat angles C4'-P-C4' energy: -104.260 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 8.265 (S_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: -2402.633148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.633148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.336363 (E_RNA) where: Base-Base interactions energy: -1639.881 where: short stacking energy: -688.636 Base-Backbone interact. energy: -7.189 local terms energy: -763.266458 where: bonds (distance) C4'-P energy: -134.854 bonds (distance) P-C4' energy: -141.318 flat angles C4'-P-C4' energy: -160.871 flat angles P-C4'-P energy: -100.024 tors. eta vs tors. theta energy: -226.199 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2377.231951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.231951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.447017 (E_RNA) where: Base-Base interactions energy: -1656.143 where: short stacking energy: -713.091 Base-Backbone interact. energy: -5.296 local terms energy: -721.008208 where: bonds (distance) C4'-P energy: -128.884 bonds (distance) P-C4' energy: -125.413 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -103.875 tors. eta vs tors. theta energy: -219.669 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2204.769239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.769239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.026568 (E_RNA) where: Base-Base interactions energy: -1478.000 where: short stacking energy: -621.330 Base-Backbone interact. energy: -0.967 local terms energy: -727.059633 where: bonds (distance) C4'-P energy: -128.989 bonds (distance) P-C4' energy: -134.002 flat angles C4'-P-C4' energy: -157.648 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -210.274 Dist. restrs. and SS energy: 1.257 (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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2130.509650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.509650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.653671 (E_RNA) where: Base-Base interactions energy: -1438.755 where: short stacking energy: -618.011 Base-Backbone interact. energy: -0.064 local terms energy: -693.834688 where: bonds (distance) C4'-P energy: -125.627 bonds (distance) P-C4' energy: -120.731 flat angles C4'-P-C4' energy: -157.901 flat angles P-C4'-P energy: -93.296 tors. eta vs tors. theta energy: -196.280 Dist. restrs. and SS energy: 2.144 (S_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: -1941.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.768753 (E_RNA) where: Base-Base interactions energy: -1334.858 where: short stacking energy: -578.214 Base-Backbone interact. energy: -0.283 local terms energy: -609.627338 where: bonds (distance) C4'-P energy: -112.811 bonds (distance) P-C4' energy: -123.815 flat angles C4'-P-C4' energy: -132.970 flat angles P-C4'-P energy: -71.977 tors. eta vs tors. theta energy: -168.054 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1688.112512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.112512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.926036 (E_RNA) where: Base-Base interactions energy: -1122.440 where: short stacking energy: -463.681 Base-Backbone interact. energy: -1.392 local terms energy: -569.093276 where: bonds (distance) C4'-P energy: -127.884 bonds (distance) P-C4' energy: -105.751 flat angles C4'-P-C4' energy: -137.840 flat angles P-C4'-P energy: -72.609 tors. eta vs tors. theta energy: -125.009 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1654.211259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.211259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.572445 (E_RNA) where: Base-Base interactions energy: -1088.740 where: short stacking energy: -477.886 Base-Backbone interact. energy: -2.370 local terms energy: -572.462645 where: bonds (distance) C4'-P energy: -126.529 bonds (distance) P-C4' energy: -117.349 flat angles C4'-P-C4' energy: -134.578 flat angles P-C4'-P energy: -62.511 tors. eta vs tors. theta energy: -131.496 Dist. restrs. and SS energy: 9.361 (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: -1414.556218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.556218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.999808 (E_RNA) where: Base-Base interactions energy: -906.885 where: short stacking energy: -366.006 Base-Backbone interact. energy: 3.317 local terms energy: -527.432037 where: bonds (distance) C4'-P energy: -120.547 bonds (distance) P-C4' energy: -125.760 flat angles C4'-P-C4' energy: -128.178 flat angles P-C4'-P energy: -75.512 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: 16.444 (S_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: -1401.214714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.214714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.459816 (E_RNA) where: Base-Base interactions energy: -890.437 where: short stacking energy: -371.624 Base-Backbone interact. energy: -0.944 local terms energy: -517.079503 where: bonds (distance) C4'-P energy: -112.542 bonds (distance) P-C4' energy: -118.662 flat angles C4'-P-C4' energy: -113.302 flat angles P-C4'-P energy: -86.521 tors. eta vs tors. theta energy: -86.052 Dist. restrs. and SS energy: 7.245 (S_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: 212 Temperature: 1.350000 Total energy: -1320.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.131674 (E_RNA) where: Base-Base interactions energy: -854.203 where: short stacking energy: -340.604 Base-Backbone interact. energy: -2.959 local terms energy: -471.969330 where: bonds (distance) C4'-P energy: -99.602 bonds (distance) P-C4' energy: -118.780 flat angles C4'-P-C4' energy: -120.927 flat angles P-C4'-P energy: -65.460 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 8.244 (S_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: -2407.535826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.535826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.133970 (E_RNA) where: Base-Base interactions energy: -1641.737 where: short stacking energy: -712.082 Base-Backbone interact. energy: -8.052 local terms energy: -765.344398 where: bonds (distance) C4'-P energy: -140.425 bonds (distance) P-C4' energy: -137.817 flat angles C4'-P-C4' energy: -151.345 flat angles P-C4'-P energy: -114.835 tors. eta vs tors. theta energy: -220.923 Dist. restrs. and SS energy: 7.598 (S_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: -2355.829438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.829438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.994215 (E_RNA) where: Base-Base interactions energy: -1624.507 where: short stacking energy: -697.604 Base-Backbone interact. energy: -0.892 local terms energy: -736.594581 where: bonds (distance) C4'-P energy: -113.870 bonds (distance) P-C4' energy: -147.706 flat angles C4'-P-C4' energy: -137.019 flat angles P-C4'-P energy: -116.429 tors. eta vs tors. theta energy: -221.570 Dist. restrs. and SS energy: 6.165 (S_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: 213 Temperature: 1.000000 Total energy: -2182.324538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.324538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.879363 (E_RNA) where: Base-Base interactions energy: -1467.746 where: short stacking energy: -638.512 Base-Backbone interact. energy: -3.197 local terms energy: -713.936585 where: bonds (distance) C4'-P energy: -131.151 bonds (distance) P-C4' energy: -128.496 flat angles C4'-P-C4' energy: -145.071 flat angles P-C4'-P energy: -97.957 tors. eta vs tors. theta energy: -211.261 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2093.537470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.537470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.457042 (E_RNA) where: Base-Base interactions energy: -1410.179 where: short stacking energy: -606.217 Base-Backbone interact. energy: -1.147 local terms energy: -684.130722 where: bonds (distance) C4'-P energy: -133.368 bonds (distance) P-C4' energy: -135.489 flat angles C4'-P-C4' energy: -146.851 flat angles P-C4'-P energy: -87.919 tors. eta vs tors. theta energy: -180.503 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1931.098526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.098526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.482981 (E_RNA) where: Base-Base interactions energy: -1277.370 where: short stacking energy: -554.021 Base-Backbone interact. energy: -1.203 local terms energy: -658.909970 where: bonds (distance) C4'-P energy: -127.460 bonds (distance) P-C4' energy: -139.836 flat angles C4'-P-C4' energy: -140.119 flat angles P-C4'-P energy: -93.960 tors. eta vs tors. theta energy: -157.535 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1667.334205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.334205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.604000 (E_RNA) where: Base-Base interactions energy: -1113.250 where: short stacking energy: -465.485 Base-Backbone interact. energy: 0.414 local terms energy: -556.767363 where: bonds (distance) C4'-P energy: -112.873 bonds (distance) P-C4' energy: -118.130 flat angles C4'-P-C4' energy: -131.774 flat angles P-C4'-P energy: -75.664 tors. eta vs tors. theta energy: -118.328 Dist. restrs. and SS energy: 2.270 (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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1654.091890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.091890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.181492 (E_RNA) where: Base-Base interactions energy: -1083.825 where: short stacking energy: -456.897 Base-Backbone interact. energy: -0.502 local terms energy: -577.853983 where: bonds (distance) C4'-P energy: -113.643 bonds (distance) P-C4' energy: -118.381 flat angles C4'-P-C4' energy: -136.283 flat angles P-C4'-P energy: -91.203 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: 8.090 (S_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: 213 Temperature: 1.250000 Total energy: -1482.724676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.160601 (E_RNA) where: Base-Base interactions energy: -959.021 where: short stacking energy: -421.214 Base-Backbone interact. energy: -3.246 local terms energy: -530.893002 where: bonds (distance) C4'-P energy: -115.944 bonds (distance) P-C4' energy: -117.618 flat angles C4'-P-C4' energy: -121.840 flat angles P-C4'-P energy: -81.976 tors. eta vs tors. theta energy: -93.515 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1389.055223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.055223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.534605 (E_RNA) where: Base-Base interactions energy: -903.565 where: short stacking energy: -383.716 Base-Backbone interact. energy: -3.266 local terms energy: -492.703494 where: bonds (distance) C4'-P energy: -105.631 bonds (distance) P-C4' energy: -97.874 flat angles C4'-P-C4' energy: -116.075 flat angles P-C4'-P energy: -78.739 tors. eta vs tors. theta energy: -94.385 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1330.024403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.024403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.644179 (E_RNA) where: Base-Base interactions energy: -884.392 where: short stacking energy: -374.751 Base-Backbone interact. energy: -0.171 local terms energy: -455.080800 where: bonds (distance) C4'-P energy: -91.246 bonds (distance) P-C4' energy: -115.161 flat angles C4'-P-C4' energy: -122.195 flat angles P-C4'-P energy: -62.547 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 9.620 (S_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: -2360.205606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.205606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.783067 (E_RNA) where: Base-Base interactions energy: -1625.943 where: short stacking energy: -694.756 Base-Backbone interact. energy: -2.445 local terms energy: -740.395660 where: bonds (distance) C4'-P energy: -133.632 bonds (distance) P-C4' energy: -125.359 flat angles C4'-P-C4' energy: -162.039 flat angles P-C4'-P energy: -100.786 tors. eta vs tors. theta energy: -218.580 Dist. restrs. and SS energy: 8.577 (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: 214 Temperature: 0.950000 Total energy: -2369.718935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.718935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.382006 (E_RNA) where: Base-Base interactions energy: -1600.692 where: short stacking energy: -689.136 Base-Backbone interact. energy: -2.429 local terms energy: -773.261827 where: bonds (distance) C4'-P energy: -128.176 bonds (distance) P-C4' energy: -145.950 flat angles C4'-P-C4' energy: -155.280 flat angles P-C4'-P energy: -115.935 tors. eta vs tors. theta energy: -227.921 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2187.552350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.409553 (E_RNA) where: Base-Base interactions energy: -1484.789 where: short stacking energy: -645.777 Base-Backbone interact. energy: -2.938 local terms energy: -701.682299 where: bonds (distance) C4'-P energy: -119.982 bonds (distance) P-C4' energy: -135.333 flat angles C4'-P-C4' energy: -154.244 flat angles P-C4'-P energy: -101.825 tors. eta vs tors. theta energy: -190.298 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2151.527326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.527326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.819136 (E_RNA) where: Base-Base interactions energy: -1456.051 where: short stacking energy: -664.080 Base-Backbone interact. energy: -0.838 local terms energy: -697.929607 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -130.307 flat angles C4'-P-C4' energy: -139.554 flat angles P-C4'-P energy: -100.221 tors. eta vs tors. theta energy: -195.976 Dist. restrs. and SS energy: 3.292 (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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1904.272969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.272969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.001320 (E_RNA) where: Base-Base interactions energy: -1293.498 where: short stacking energy: -527.598 Base-Backbone interact. energy: -0.052 local terms energy: -617.450820 where: bonds (distance) C4'-P energy: -110.609 bonds (distance) P-C4' energy: -126.443 flat angles C4'-P-C4' energy: -131.974 flat angles P-C4'-P energy: -79.913 tors. eta vs tors. theta energy: -168.512 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1667.714932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.714932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.177308 (E_RNA) where: Base-Base interactions energy: -1122.702 where: short stacking energy: -433.456 Base-Backbone interact. energy: -2.738 local terms energy: -545.737222 where: bonds (distance) C4'-P energy: -124.476 bonds (distance) P-C4' energy: -109.066 flat angles C4'-P-C4' energy: -124.880 flat angles P-C4'-P energy: -71.165 tors. eta vs tors. theta energy: -116.149 Dist. restrs. and SS energy: 3.462 (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: 214 Temperature: 1.200000 Total energy: -1637.812749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.812749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.629903 (E_RNA) where: Base-Base interactions energy: -1067.417 where: short stacking energy: -452.431 Base-Backbone interact. energy: -1.594 local terms energy: -575.618535 where: bonds (distance) C4'-P energy: -132.484 bonds (distance) P-C4' energy: -115.743 flat angles C4'-P-C4' energy: -123.389 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -125.795 Dist. restrs. and SS energy: 6.817 (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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1448.631301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.631301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.393625 (E_RNA) where: Base-Base interactions energy: -935.979 where: short stacking energy: -389.288 Base-Backbone interact. energy: -1.423 local terms energy: -522.992157 where: bonds (distance) C4'-P energy: -118.038 bonds (distance) P-C4' energy: -127.813 flat angles C4'-P-C4' energy: -103.826 flat angles P-C4'-P energy: -72.667 tors. eta vs tors. theta energy: -100.648 Dist. restrs. and SS energy: 11.762 (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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1360.482224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.482224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.412637 (E_RNA) where: Base-Base interactions energy: -877.460 where: short stacking energy: -360.768 Base-Backbone interact. energy: 1.722 local terms energy: -493.673778 where: bonds (distance) C4'-P energy: -115.747 bonds (distance) P-C4' energy: -100.820 flat angles C4'-P-C4' energy: -106.978 flat angles P-C4'-P energy: -87.071 tors. eta vs tors. theta energy: -83.057 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1256.724214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.724214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.306434 (E_RNA) where: Base-Base interactions energy: -805.293 where: short stacking energy: -344.981 Base-Backbone interact. energy: 0.078 local terms energy: -461.091614 where: bonds (distance) C4'-P energy: -88.272 bonds (distance) P-C4' energy: -142.317 flat angles C4'-P-C4' energy: -100.175 flat angles P-C4'-P energy: -72.262 tors. eta vs tors. theta energy: -58.065 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2365.089728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.089728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.324944 (E_RNA) where: Base-Base interactions energy: -1599.761 where: short stacking energy: -651.196 Base-Backbone interact. energy: -8.542 local terms energy: -762.021525 where: bonds (distance) C4'-P energy: -141.709 bonds (distance) P-C4' energy: -144.645 flat angles C4'-P-C4' energy: -154.524 flat angles P-C4'-P energy: -109.934 tors. eta vs tors. theta energy: -211.210 Dist. restrs. and SS energy: 5.235 (S_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: -2368.169215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.169215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.576407 (E_RNA) where: Base-Base interactions energy: -1613.928 where: short stacking energy: -702.975 Base-Backbone interact. energy: -2.793 local terms energy: -757.855575 where: bonds (distance) C4'-P energy: -126.676 bonds (distance) P-C4' energy: -137.522 flat angles C4'-P-C4' energy: -157.541 flat angles P-C4'-P energy: -104.557 tors. eta vs tors. theta energy: -231.560 Dist. restrs. and SS energy: 6.407 (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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2181.989804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.989804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.215172 (E_RNA) where: Base-Base interactions energy: -1494.658 where: short stacking energy: -655.356 Base-Backbone interact. energy: -0.655 local terms energy: -688.902458 where: bonds (distance) C4'-P energy: -119.515 bonds (distance) P-C4' energy: -138.022 flat angles C4'-P-C4' energy: -143.117 flat angles P-C4'-P energy: -96.580 tors. eta vs tors. theta energy: -191.669 Dist. restrs. and SS energy: 2.225 (S_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: -2150.256304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.590949 (E_RNA) where: Base-Base interactions energy: -1405.721 where: short stacking energy: -613.306 Base-Backbone interact. energy: -3.648 local terms energy: -744.221601 where: bonds (distance) C4'-P energy: -141.332 bonds (distance) P-C4' energy: -148.142 flat angles C4'-P-C4' energy: -157.966 flat angles P-C4'-P energy: -106.743 tors. eta vs tors. theta energy: -190.040 Dist. restrs. and SS energy: 3.335 (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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1947.960255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.960255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.433775 (E_RNA) where: Base-Base interactions energy: -1325.751 where: short stacking energy: -555.883 Base-Backbone interact. energy: 1.299 local terms energy: -625.981778 where: bonds (distance) C4'-P energy: -115.296 bonds (distance) P-C4' energy: -132.766 flat angles C4'-P-C4' energy: -141.440 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -171.082 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1627.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.855621 (E_RNA) where: Base-Base interactions energy: -1043.965 where: short stacking energy: -459.013 Base-Backbone interact. energy: -1.707 local terms energy: -586.183043 where: bonds (distance) C4'-P energy: -115.605 bonds (distance) P-C4' energy: -144.668 flat angles C4'-P-C4' energy: -126.311 flat angles P-C4'-P energy: -79.479 tors. eta vs tors. theta energy: -120.120 Dist. restrs. and SS energy: 4.435 (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: 215 Temperature: 1.200000 Total energy: -1589.554018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.554018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.902612 (E_RNA) where: Base-Base interactions energy: -1020.441 where: short stacking energy: -451.999 Base-Backbone interact. energy: -5.051 local terms energy: -574.410370 where: bonds (distance) C4'-P energy: -110.010 bonds (distance) P-C4' energy: -127.210 flat angles C4'-P-C4' energy: -116.799 flat angles P-C4'-P energy: -94.782 tors. eta vs tors. theta energy: -125.610 Dist. restrs. and SS energy: 10.349 (S_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: 215 Temperature: 1.250000 Total energy: -1490.465330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.465330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.686519 (E_RNA) where: Base-Base interactions energy: -951.912 where: short stacking energy: -428.579 Base-Backbone interact. energy: -2.108 local terms energy: -542.666054 where: bonds (distance) C4'-P energy: -118.440 bonds (distance) P-C4' energy: -127.895 flat angles C4'-P-C4' energy: -126.615 flat angles P-C4'-P energy: -64.298 tors. eta vs tors. theta energy: -105.417 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1449.682295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.682295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.264675 (E_RNA) where: Base-Base interactions energy: -918.842 where: short stacking energy: -394.242 Base-Backbone interact. energy: 2.255 local terms energy: -545.677750 where: bonds (distance) C4'-P energy: -118.531 bonds (distance) P-C4' energy: -129.638 flat angles C4'-P-C4' energy: -124.226 flat angles P-C4'-P energy: -66.803 tors. eta vs tors. theta energy: -106.480 Dist. restrs. and SS energy: 12.582 (S_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: 215 Temperature: 1.350000 Total energy: -1335.696718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.696718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.519210 (E_RNA) where: Base-Base interactions energy: -897.236 where: short stacking energy: -366.650 Base-Backbone interact. energy: 3.578 local terms energy: -458.861397 where: bonds (distance) C4'-P energy: -118.340 bonds (distance) P-C4' energy: -102.423 flat angles C4'-P-C4' energy: -103.746 flat angles P-C4'-P energy: -67.549 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 16.822 (S_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: 216 Temperature: 0.900000 Total energy: -2400.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.563216 (E_RNA) where: Base-Base interactions energy: -1647.862 where: short stacking energy: -712.052 Base-Backbone interact. energy: -2.338 local terms energy: -758.363318 where: bonds (distance) C4'-P energy: -132.232 bonds (distance) P-C4' energy: -134.775 flat angles C4'-P-C4' energy: -155.642 flat angles P-C4'-P energy: -104.311 tors. eta vs tors. theta energy: -231.403 Dist. restrs. and SS energy: 8.124 (S_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: 216 Temperature: 0.950000 Total energy: -2293.505939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.505939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.536865 (E_RNA) where: Base-Base interactions energy: -1574.035 where: short stacking energy: -682.740 Base-Backbone interact. energy: -5.465 local terms energy: -721.036089 where: bonds (distance) C4'-P energy: -138.179 bonds (distance) P-C4' energy: -124.698 flat angles C4'-P-C4' energy: -162.230 flat angles P-C4'-P energy: -77.481 tors. eta vs tors. theta energy: -218.448 Dist. restrs. and SS energy: 7.031 (S_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: 216 Temperature: 1.000000 Total energy: -2164.705465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.705465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.753180 (E_RNA) where: Base-Base interactions energy: -1450.908 where: short stacking energy: -608.866 Base-Backbone interact. energy: -3.527 local terms energy: -711.317290 where: bonds (distance) C4'-P energy: -119.507 bonds (distance) P-C4' energy: -143.907 flat angles C4'-P-C4' energy: -150.677 flat angles P-C4'-P energy: -99.222 tors. eta vs tors. theta energy: -198.005 Dist. restrs. and SS energy: 1.048 (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: 216 Temperature: 1.050000 Total energy: -2131.968717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.286381 (E_RNA) where: Base-Base interactions energy: -1463.063 where: short stacking energy: -658.029 Base-Backbone interact. energy: 0.135 local terms energy: -671.358853 where: bonds (distance) C4'-P energy: -113.397 bonds (distance) P-C4' energy: -121.242 flat angles C4'-P-C4' energy: -148.360 flat angles P-C4'-P energy: -87.975 tors. eta vs tors. theta energy: -200.385 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1895.598550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.598550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.374578 (E_RNA) where: Base-Base interactions energy: -1262.485 where: short stacking energy: -510.540 Base-Backbone interact. energy: -0.662 local terms energy: -637.227535 where: bonds (distance) C4'-P energy: -127.564 bonds (distance) P-C4' energy: -136.484 flat angles C4'-P-C4' energy: -142.688 flat angles P-C4'-P energy: -82.528 tors. eta vs tors. theta energy: -147.963 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: 216 Temperature: 1.150000 Total energy: -1698.351947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.863826 (E_RNA) where: Base-Base interactions energy: -1136.408 where: short stacking energy: -506.808 Base-Backbone interact. energy: -1.357 local terms energy: -566.098211 where: bonds (distance) C4'-P energy: -103.228 bonds (distance) P-C4' energy: -101.699 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -95.662 tors. eta vs tors. theta energy: -139.360 Dist. restrs. and SS energy: 5.512 (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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1581.514765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.514765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.926422 (E_RNA) where: Base-Base interactions energy: -1061.899 where: short stacking energy: -465.707 Base-Backbone interact. energy: -2.055 local terms energy: -524.972597 where: bonds (distance) C4'-P energy: -82.824 bonds (distance) P-C4' energy: -124.895 flat angles C4'-P-C4' energy: -119.887 flat angles P-C4'-P energy: -79.796 tors. eta vs tors. theta energy: -117.571 Dist. restrs. and SS energy: 7.412 (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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1486.862750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.862750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.528540 (E_RNA) where: Base-Base interactions energy: -987.567 where: short stacking energy: -421.240 Base-Backbone interact. energy: 1.628 local terms energy: -503.589668 where: bonds (distance) C4'-P energy: -87.945 bonds (distance) P-C4' energy: -127.553 flat angles C4'-P-C4' energy: -120.500 flat angles P-C4'-P energy: -86.047 tors. eta vs tors. theta energy: -81.545 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1417.311529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.311529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.303508 (E_RNA) where: Base-Base interactions energy: -901.430 where: short stacking energy: -403.972 Base-Backbone interact. energy: 1.252 local terms energy: -528.125367 where: bonds (distance) C4'-P energy: -106.105 bonds (distance) P-C4' energy: -118.422 flat angles C4'-P-C4' energy: -127.016 flat angles P-C4'-P energy: -78.122 tors. eta vs tors. theta energy: -98.460 Dist. restrs. and SS energy: 10.992 (S_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: 216 Temperature: 1.350000 Total energy: -1347.089259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.089259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.247465 (E_RNA) where: Base-Base interactions energy: -890.301 where: short stacking energy: -368.171 Base-Backbone interact. energy: 7.602 local terms energy: -468.549076 where: bonds (distance) C4'-P energy: -96.782 bonds (distance) P-C4' energy: -104.051 flat angles C4'-P-C4' energy: -116.487 flat angles P-C4'-P energy: -62.827 tors. eta vs tors. theta energy: -88.401 Dist. restrs. and SS energy: 4.158 (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: 217 Temperature: 0.900000 Total energy: -2420.072352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.072352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.519740 (E_RNA) where: Base-Base interactions energy: -1636.089 where: short stacking energy: -720.998 Base-Backbone interact. energy: -0.109 local terms energy: -789.321790 where: bonds (distance) C4'-P energy: -152.231 bonds (distance) P-C4' energy: -133.036 flat angles C4'-P-C4' energy: -158.135 flat angles P-C4'-P energy: -114.727 tors. eta vs tors. theta energy: -231.193 Dist. restrs. and SS energy: 5.447 (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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2317.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.322033 (E_RNA) where: Base-Base interactions energy: -1588.643 where: short stacking energy: -670.387 Base-Backbone interact. energy: -1.338 local terms energy: -735.341074 where: bonds (distance) C4'-P energy: -138.542 bonds (distance) P-C4' energy: -129.488 flat angles C4'-P-C4' energy: -160.184 flat angles P-C4'-P energy: -102.216 tors. eta vs tors. theta energy: -204.912 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2202.653162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.653162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.896011 (E_RNA) where: Base-Base interactions energy: -1507.469 where: short stacking energy: -675.485 Base-Backbone interact. energy: 1.702 local terms energy: -698.128696 where: bonds (distance) C4'-P energy: -123.554 bonds (distance) P-C4' energy: -136.781 flat angles C4'-P-C4' energy: -145.064 flat angles P-C4'-P energy: -100.908 tors. eta vs tors. theta energy: -191.821 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: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2152.241538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.241538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.536008 (E_RNA) where: Base-Base interactions energy: -1460.855 where: short stacking energy: -655.145 Base-Backbone interact. energy: -3.032 local terms energy: -689.649639 where: bonds (distance) C4'-P energy: -108.544 bonds (distance) P-C4' energy: -116.773 flat angles C4'-P-C4' energy: -151.435 flat angles P-C4'-P energy: -101.492 tors. eta vs tors. theta energy: -211.405 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1891.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.215683 (E_RNA) where: Base-Base interactions energy: -1269.895 where: short stacking energy: -518.380 Base-Backbone interact. energy: 1.147 local terms energy: -626.468175 where: bonds (distance) C4'-P energy: -110.636 bonds (distance) P-C4' energy: -134.398 flat angles C4'-P-C4' energy: -137.800 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -158.022 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1741.035599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.035599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.678324 (E_RNA) where: Base-Base interactions energy: -1137.370 where: short stacking energy: -507.994 Base-Backbone interact. energy: -2.997 local terms energy: -607.311149 where: bonds (distance) C4'-P energy: -123.465 bonds (distance) P-C4' energy: -121.522 flat angles C4'-P-C4' energy: -142.956 flat angles P-C4'-P energy: -87.832 tors. eta vs tors. theta energy: -131.537 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: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1517.200966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.200966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.602192 (E_RNA) where: Base-Base interactions energy: -988.685 where: short stacking energy: -412.242 Base-Backbone interact. energy: -4.162 local terms energy: -538.755373 where: bonds (distance) C4'-P energy: -89.195 bonds (distance) P-C4' energy: -120.902 flat angles C4'-P-C4' energy: -141.695 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -108.938 Dist. restrs. and SS energy: 14.401 (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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1530.981131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.981131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.954679 (E_RNA) where: Base-Base interactions energy: -996.928 where: short stacking energy: -414.324 Base-Backbone interact. energy: 0.982 local terms energy: -538.008333 where: bonds (distance) C4'-P energy: -128.865 bonds (distance) P-C4' energy: -129.935 flat angles C4'-P-C4' energy: -110.133 flat angles P-C4'-P energy: -82.641 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: 2.974 (S_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: 217 Temperature: 1.300000 Total energy: -1391.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.331380 (E_RNA) where: Base-Base interactions energy: -910.216 where: short stacking energy: -401.587 Base-Backbone interact. energy: 1.455 local terms energy: -491.570989 where: bonds (distance) C4'-P energy: -96.968 bonds (distance) P-C4' energy: -110.597 flat angles C4'-P-C4' energy: -122.999 flat angles P-C4'-P energy: -63.200 tors. eta vs tors. theta energy: -97.808 Dist. restrs. and SS energy: 8.471 (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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1319.725644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.725644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.555539 (E_RNA) where: Base-Base interactions energy: -842.578 where: short stacking energy: -328.842 Base-Backbone interact. energy: 0.257 local terms energy: -485.235287 where: bonds (distance) C4'-P energy: -119.560 bonds (distance) P-C4' energy: -106.273 flat angles C4'-P-C4' energy: -112.653 flat angles P-C4'-P energy: -72.134 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: 7.830 (S_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: 218 Temperature: 0.900000 Total energy: -2455.084562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.084562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.353283 (E_RNA) where: Base-Base interactions energy: -1658.418 where: short stacking energy: -724.685 Base-Backbone interact. energy: -4.864 local terms energy: -801.071738 where: bonds (distance) C4'-P energy: -121.642 bonds (distance) P-C4' energy: -148.222 flat angles C4'-P-C4' energy: -168.030 flat angles P-C4'-P energy: -125.249 tors. eta vs tors. theta energy: -237.930 Dist. restrs. and SS energy: 9.269 (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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2280.981501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.981501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.257585 (E_RNA) where: Base-Base interactions energy: -1578.120 where: short stacking energy: -647.233 Base-Backbone interact. energy: -3.737 local terms energy: -706.400657 where: bonds (distance) C4'-P energy: -123.320 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -166.985 flat angles P-C4'-P energy: -97.971 tors. eta vs tors. theta energy: -200.650 Dist. restrs. and SS energy: 7.276 (S_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: 218 Temperature: 1.000000 Total energy: -2211.599973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.599973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.851727 (E_RNA) where: Base-Base interactions energy: -1468.857 where: short stacking energy: -620.784 Base-Backbone interact. energy: -5.831 local terms energy: -738.164238 where: bonds (distance) C4'-P energy: -144.872 bonds (distance) P-C4' energy: -134.299 flat angles C4'-P-C4' energy: -166.160 flat angles P-C4'-P energy: -97.771 tors. eta vs tors. theta energy: -195.062 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2127.346326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.346326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.628640 (E_RNA) where: Base-Base interactions energy: -1444.847 where: short stacking energy: -653.057 Base-Backbone interact. energy: -0.133 local terms energy: -683.648643 where: bonds (distance) C4'-P energy: -116.620 bonds (distance) P-C4' energy: -132.131 flat angles C4'-P-C4' energy: -145.252 flat angles P-C4'-P energy: -86.169 tors. eta vs tors. theta energy: -203.477 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1900.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.788012 (E_RNA) where: Base-Base interactions energy: -1270.045 where: short stacking energy: -528.716 Base-Backbone interact. energy: -0.643 local terms energy: -636.100004 where: bonds (distance) C4'-P energy: -110.669 bonds (distance) P-C4' energy: -120.583 flat angles C4'-P-C4' energy: -146.708 flat angles P-C4'-P energy: -92.092 tors. eta vs tors. theta energy: -166.048 Dist. restrs. and SS energy: 6.090 (S_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: 218 Temperature: 1.150000 Total energy: -1744.542659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.542659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.999172 (E_RNA) where: Base-Base interactions energy: -1162.709 where: short stacking energy: -532.580 Base-Backbone interact. energy: 0.529 local terms energy: -592.819699 where: bonds (distance) C4'-P energy: -122.316 bonds (distance) P-C4' energy: -125.723 flat angles C4'-P-C4' energy: -118.251 flat angles P-C4'-P energy: -84.130 tors. eta vs tors. theta energy: -142.400 Dist. restrs. and SS energy: 10.457 (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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1598.241316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.241316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.524232 (E_RNA) where: Base-Base interactions energy: -1035.715 where: short stacking energy: -445.225 Base-Backbone interact. energy: 2.302 local terms energy: -569.110784 where: bonds (distance) C4'-P energy: -119.310 bonds (distance) P-C4' energy: -117.722 flat angles C4'-P-C4' energy: -129.341 flat angles P-C4'-P energy: -80.082 tors. eta vs tors. theta energy: -122.656 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1459.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.255750 (E_RNA) where: Base-Base interactions energy: -943.571 where: short stacking energy: -382.242 Base-Backbone interact. energy: -3.769 local terms energy: -528.915772 where: bonds (distance) C4'-P energy: -128.570 bonds (distance) P-C4' energy: -134.121 flat angles C4'-P-C4' energy: -109.301 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: 16.390 (S_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: 218 Temperature: 1.300000 Total energy: -1358.220072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.220072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.694293 (E_RNA) where: Base-Base interactions energy: -885.228 where: short stacking energy: -363.446 Base-Backbone interact. energy: -1.739 local terms energy: -482.727379 where: bonds (distance) C4'-P energy: -103.199 bonds (distance) P-C4' energy: -113.070 flat angles C4'-P-C4' energy: -125.358 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -78.607 Dist. restrs. and SS energy: 11.474 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1352.776575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.776575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.557857 (E_RNA) where: Base-Base interactions energy: -905.613 where: short stacking energy: -365.482 Base-Backbone interact. energy: -1.857 local terms energy: -451.088110 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -114.949 flat angles C4'-P-C4' energy: -115.531 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -69.177 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2425.080856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.080856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.915319 (E_RNA) where: Base-Base interactions energy: -1650.134 where: short stacking energy: -713.963 Base-Backbone interact. energy: -2.368 local terms energy: -777.413688 where: bonds (distance) C4'-P energy: -129.509 bonds (distance) P-C4' energy: -146.619 flat angles C4'-P-C4' energy: -153.419 flat angles P-C4'-P energy: -110.638 tors. eta vs tors. theta energy: -237.229 Dist. restrs. and SS energy: 4.834 (S_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: 219 Temperature: 0.950000 Total energy: -2279.948696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.948696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.373587 (E_RNA) where: Base-Base interactions energy: -1550.564 where: short stacking energy: -657.744 Base-Backbone interact. energy: -3.592 local terms energy: -732.217613 where: bonds (distance) C4'-P energy: -133.019 bonds (distance) P-C4' energy: -136.089 flat angles C4'-P-C4' energy: -168.055 flat angles P-C4'-P energy: -97.519 tors. eta vs tors. theta energy: -197.535 Dist. restrs. and SS energy: 6.425 (S_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: 219 Temperature: 1.000000 Total energy: -2180.631533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.631533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.966993 (E_RNA) where: Base-Base interactions energy: -1448.320 where: short stacking energy: -601.221 Base-Backbone interact. energy: 0.792 local terms energy: -735.439311 where: bonds (distance) C4'-P energy: -136.044 bonds (distance) P-C4' energy: -159.314 flat angles C4'-P-C4' energy: -155.137 flat angles P-C4'-P energy: -96.224 tors. eta vs tors. theta energy: -188.721 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2122.695970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.695970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.589025 (E_RNA) where: Base-Base interactions energy: -1432.669 where: short stacking energy: -642.912 Base-Backbone interact. energy: 0.500 local terms energy: -693.419929 where: bonds (distance) C4'-P energy: -123.635 bonds (distance) P-C4' energy: -133.764 flat angles C4'-P-C4' energy: -160.550 flat angles P-C4'-P energy: -83.128 tors. eta vs tors. theta energy: -192.344 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1919.309962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.309962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.492600 (E_RNA) where: Base-Base interactions energy: -1284.265 where: short stacking energy: -545.594 Base-Backbone interact. energy: -3.838 local terms energy: -635.389107 where: bonds (distance) C4'-P energy: -124.972 bonds (distance) P-C4' energy: -137.007 flat angles C4'-P-C4' energy: -138.517 flat angles P-C4'-P energy: -68.680 tors. eta vs tors. theta energy: -166.213 Dist. restrs. and SS energy: 4.183 (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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1736.284393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.284393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.160002 (E_RNA) where: Base-Base interactions energy: -1150.528 where: short stacking energy: -530.892 Base-Backbone interact. energy: -3.526 local terms energy: -592.106134 where: bonds (distance) C4'-P energy: -123.771 bonds (distance) P-C4' energy: -121.693 flat angles C4'-P-C4' energy: -126.387 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -147.764 Dist. restrs. and SS energy: 9.876 (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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1627.237261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.237261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.887792 (E_RNA) where: Base-Base interactions energy: -1063.617 where: short stacking energy: -474.399 Base-Backbone interact. energy: -1.456 local terms energy: -565.815461 where: bonds (distance) C4'-P energy: -120.339 bonds (distance) P-C4' energy: -112.974 flat angles C4'-P-C4' energy: -114.938 flat angles P-C4'-P energy: -90.261 tors. eta vs tors. theta energy: -127.304 Dist. restrs. and SS energy: 3.651 (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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1453.565197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.565197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.196434 (E_RNA) where: Base-Base interactions energy: -944.999 where: short stacking energy: -393.423 Base-Backbone interact. energy: -1.216 local terms energy: -521.980797 where: bonds (distance) C4'-P energy: -102.320 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -127.794 flat angles P-C4'-P energy: -72.585 tors. eta vs tors. theta energy: -98.423 Dist. restrs. and SS energy: 14.631 (S_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: 219 Temperature: 1.300000 Total energy: -1378.778545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.778545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.687348 (E_RNA) where: Base-Base interactions energy: -887.470 where: short stacking energy: -395.359 Base-Backbone interact. energy: 0.823 local terms energy: -503.040000 where: bonds (distance) C4'-P energy: -105.014 bonds (distance) P-C4' energy: -96.035 flat angles C4'-P-C4' energy: -123.256 flat angles P-C4'-P energy: -85.600 tors. eta vs tors. theta energy: -93.134 Dist. restrs. and SS energy: 10.909 (S_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: 219 Temperature: 1.350000 Total energy: -1277.205321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.205321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.414826 (E_RNA) where: Base-Base interactions energy: -843.406 where: short stacking energy: -335.807 Base-Backbone interact. energy: 5.179 local terms energy: -456.187590 where: bonds (distance) C4'-P energy: -105.580 bonds (distance) P-C4' energy: -115.694 flat angles C4'-P-C4' energy: -91.474 flat angles P-C4'-P energy: -71.880 tors. eta vs tors. theta energy: -71.560 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: 220 Temperature: 0.900000 Total energy: -2405.990352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.990352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.569809 (E_RNA) where: Base-Base interactions energy: -1641.881 where: short stacking energy: -733.371 Base-Backbone interact. energy: 1.602 local terms energy: -772.290656 where: bonds (distance) C4'-P energy: -132.829 bonds (distance) P-C4' energy: -145.728 flat angles C4'-P-C4' energy: -156.935 flat angles P-C4'-P energy: -108.222 tors. eta vs tors. theta energy: -228.577 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2321.556259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.556259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.065545 (E_RNA) where: Base-Base interactions energy: -1587.087 where: short stacking energy: -676.355 Base-Backbone interact. energy: -5.453 local terms energy: -737.525722 where: bonds (distance) C4'-P energy: -133.312 bonds (distance) P-C4' energy: -135.939 flat angles C4'-P-C4' energy: -155.871 flat angles P-C4'-P energy: -97.293 tors. eta vs tors. theta energy: -215.111 Dist. restrs. and SS energy: 8.509 (S_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: 220 Temperature: 1.000000 Total energy: -2185.814732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.279677 (E_RNA) where: Base-Base interactions energy: -1481.602 where: short stacking energy: -608.269 Base-Backbone interact. energy: 0.645 local terms energy: -706.322790 where: bonds (distance) C4'-P energy: -128.595 bonds (distance) P-C4' energy: -140.503 flat angles C4'-P-C4' energy: -150.657 flat angles P-C4'-P energy: -102.235 tors. eta vs tors. theta energy: -184.333 Dist. restrs. and SS energy: 1.465 (S_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: -2136.709342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.709342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.584465 (E_RNA) where: Base-Base interactions energy: -1457.710 where: short stacking energy: -656.011 Base-Backbone interact. energy: -0.519 local terms energy: -680.354941 where: bonds (distance) C4'-P energy: -119.764 bonds (distance) P-C4' energy: -119.187 flat angles C4'-P-C4' energy: -150.373 flat angles P-C4'-P energy: -88.682 tors. eta vs tors. theta energy: -202.349 Dist. restrs. and SS energy: 1.875 (S_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: 220 Temperature: 1.100000 Total energy: -1883.765219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.765219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.475549 (E_RNA) where: Base-Base interactions energy: -1235.439 where: short stacking energy: -530.444 Base-Backbone interact. energy: -1.216 local terms energy: -654.820460 where: bonds (distance) C4'-P energy: -116.511 bonds (distance) P-C4' energy: -147.230 flat angles C4'-P-C4' energy: -142.920 flat angles P-C4'-P energy: -105.484 tors. eta vs tors. theta energy: -142.676 Dist. restrs. and SS energy: 7.710 (S_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: 220 Temperature: 1.150000 Total energy: -1702.919264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.919264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.643164 (E_RNA) where: Base-Base interactions energy: -1092.055 where: short stacking energy: -460.282 Base-Backbone interact. energy: 1.731 local terms energy: -617.319225 where: bonds (distance) C4'-P energy: -131.327 bonds (distance) P-C4' energy: -135.803 flat angles C4'-P-C4' energy: -147.481 flat angles P-C4'-P energy: -80.175 tors. eta vs tors. theta energy: -122.533 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1571.701725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.701725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.689669 (E_RNA) where: Base-Base interactions energy: -1017.743 where: short stacking energy: -447.320 Base-Backbone interact. energy: -1.252 local terms energy: -555.694639 where: bonds (distance) C4'-P energy: -117.490 bonds (distance) P-C4' energy: -124.167 flat angles C4'-P-C4' energy: -128.792 flat angles P-C4'-P energy: -79.312 tors. eta vs tors. theta energy: -105.934 Dist. restrs. and SS energy: 2.988 (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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1587.937527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.937527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.884452 (E_RNA) where: Base-Base interactions energy: -1062.863 where: short stacking energy: -448.183 Base-Backbone interact. energy: 0.243 local terms energy: -538.264101 where: bonds (distance) C4'-P energy: -118.516 bonds (distance) P-C4' energy: -118.093 flat angles C4'-P-C4' energy: -115.595 flat angles P-C4'-P energy: -69.936 tors. eta vs tors. theta energy: -116.124 Dist. restrs. and SS energy: 12.947 (S_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: 220 Temperature: 1.300000 Total energy: -1349.056457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.056457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.847279 (E_RNA) where: Base-Base interactions energy: -888.285 where: short stacking energy: -384.417 Base-Backbone interact. energy: 12.032 local terms energy: -485.594293 where: bonds (distance) C4'-P energy: -108.397 bonds (distance) P-C4' energy: -107.806 flat angles C4'-P-C4' energy: -120.378 flat angles P-C4'-P energy: -59.689 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: 12.791 (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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1323.419382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.419382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.314879 (E_RNA) where: Base-Base interactions energy: -842.987 where: short stacking energy: -344.196 Base-Backbone interact. energy: 0.587 local terms energy: -485.914569 where: bonds (distance) C4'-P energy: -115.811 bonds (distance) P-C4' energy: -112.969 flat angles C4'-P-C4' energy: -114.254 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -83.513 Dist. restrs. and SS energy: 4.895 (S_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: 221 Temperature: 0.900000 Total energy: -2378.810484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.810484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.726933 (E_RNA) where: Base-Base interactions energy: -1618.973 where: short stacking energy: -696.408 Base-Backbone interact. energy: -0.036 local terms energy: -764.718204 where: bonds (distance) C4'-P energy: -124.024 bonds (distance) P-C4' energy: -141.100 flat angles C4'-P-C4' energy: -162.090 flat angles P-C4'-P energy: -111.648 tors. eta vs tors. theta energy: -225.856 Dist. restrs. and SS energy: 4.916 (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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2286.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.975382 (E_RNA) where: Base-Base interactions energy: -1559.879 where: short stacking energy: -662.266 Base-Backbone interact. energy: -2.246 local terms energy: -728.849859 where: bonds (distance) C4'-P energy: -139.300 bonds (distance) P-C4' energy: -128.936 flat angles C4'-P-C4' energy: -158.570 flat angles P-C4'-P energy: -90.913 tors. eta vs tors. theta energy: -211.131 Dist. restrs. and SS energy: 4.266 (S_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: 221 Temperature: 1.000000 Total energy: -2157.356948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.356948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.785545 (E_RNA) where: Base-Base interactions energy: -1476.212 where: short stacking energy: -635.003 Base-Backbone interact. energy: -5.393 local terms energy: -677.180168 where: bonds (distance) C4'-P energy: -132.551 bonds (distance) P-C4' energy: -103.650 flat angles C4'-P-C4' energy: -154.612 flat angles P-C4'-P energy: -104.190 tors. eta vs tors. theta energy: -182.176 Dist. restrs. and SS energy: 1.429 (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: 221 Temperature: 1.050000 Total energy: -2136.279094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.279094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.932589 (E_RNA) where: Base-Base interactions energy: -1441.239 where: short stacking energy: -649.635 Base-Backbone interact. energy: -0.997 local terms energy: -695.696546 where: bonds (distance) C4'-P energy: -122.330 bonds (distance) P-C4' energy: -115.440 flat angles C4'-P-C4' energy: -156.577 flat angles P-C4'-P energy: -96.494 tors. eta vs tors. theta energy: -204.856 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1876.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.305690 (E_RNA) where: Base-Base interactions energy: -1249.377 where: short stacking energy: -532.550 Base-Backbone interact. energy: 2.893 local terms energy: -634.821107 where: bonds (distance) C4'-P energy: -122.863 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -141.057 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -146.636 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1705.566622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.566622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.192294 (E_RNA) where: Base-Base interactions energy: -1115.628 where: short stacking energy: -499.635 Base-Backbone interact. energy: -0.430 local terms energy: -594.134376 where: bonds (distance) C4'-P energy: -119.551 bonds (distance) P-C4' energy: -129.884 flat angles C4'-P-C4' energy: -131.731 flat angles P-C4'-P energy: -83.035 tors. eta vs tors. theta energy: -129.934 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1597.583630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.583630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.094039 (E_RNA) where: Base-Base interactions energy: -1024.628 where: short stacking energy: -443.363 Base-Backbone interact. energy: -1.602 local terms energy: -573.863825 where: bonds (distance) C4'-P energy: -124.485 bonds (distance) P-C4' energy: -119.628 flat angles C4'-P-C4' energy: -140.762 flat angles P-C4'-P energy: -81.217 tors. eta vs tors. theta energy: -107.772 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1548.171058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.171058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.384641 (E_RNA) where: Base-Base interactions energy: -1026.038 where: short stacking energy: -448.487 Base-Backbone interact. energy: -0.413 local terms energy: -530.933569 where: bonds (distance) C4'-P energy: -100.867 bonds (distance) P-C4' energy: -112.249 flat angles C4'-P-C4' energy: -117.126 flat angles P-C4'-P energy: -85.691 tors. eta vs tors. theta energy: -115.000 Dist. restrs. and SS energy: 9.214 (S_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: 221 Temperature: 1.300000 Total energy: -1381.956959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.956959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.257186 (E_RNA) where: Base-Base interactions energy: -913.853 where: short stacking energy: -382.153 Base-Backbone interact. energy: 3.982 local terms energy: -480.385791 where: bonds (distance) C4'-P energy: -115.660 bonds (distance) P-C4' energy: -127.239 flat angles C4'-P-C4' energy: -97.187 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -91.089 Dist. restrs. and SS energy: 8.300 (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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1306.670225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.670225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.324017 (E_RNA) where: Base-Base interactions energy: -856.441 where: short stacking energy: -338.924 Base-Backbone interact. energy: -2.792 local terms energy: -458.090726 where: bonds (distance) C4'-P energy: -99.952 bonds (distance) P-C4' energy: -106.153 flat angles C4'-P-C4' energy: -113.411 flat angles P-C4'-P energy: -63.878 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: 10.654 (S_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: 222 Temperature: 0.900000 Total energy: -2395.740078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.740078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.883971 (E_RNA) where: Base-Base interactions energy: -1618.826 where: short stacking energy: -684.172 Base-Backbone interact. energy: -1.969 local terms energy: -780.089200 where: bonds (distance) C4'-P energy: -138.814 bonds (distance) P-C4' energy: -140.573 flat angles C4'-P-C4' energy: -161.028 flat angles P-C4'-P energy: -109.319 tors. eta vs tors. theta energy: -230.356 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2314.788495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.788495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.944595 (E_RNA) where: Base-Base interactions energy: -1579.857 where: short stacking energy: -673.044 Base-Backbone interact. energy: -2.835 local terms energy: -736.252662 where: bonds (distance) C4'-P energy: -144.379 bonds (distance) P-C4' energy: -126.427 flat angles C4'-P-C4' energy: -154.828 flat angles P-C4'-P energy: -104.991 tors. eta vs tors. theta energy: -205.628 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2162.571283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.571283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.778234 (E_RNA) where: Base-Base interactions energy: -1445.957 where: short stacking energy: -624.689 Base-Backbone interact. energy: 0.150 local terms energy: -717.971301 where: bonds (distance) C4'-P energy: -131.355 bonds (distance) P-C4' energy: -133.445 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -104.279 tors. eta vs tors. theta energy: -195.134 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2095.267138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.267138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.402285 (E_RNA) where: Base-Base interactions energy: -1422.941 where: short stacking energy: -581.885 Base-Backbone interact. energy: -1.963 local terms energy: -671.498854 where: bonds (distance) C4'-P energy: -124.888 bonds (distance) P-C4' energy: -128.474 flat angles C4'-P-C4' energy: -138.972 flat angles P-C4'-P energy: -103.638 tors. eta vs tors. theta energy: -175.527 Dist. restrs. and SS energy: 1.135 (S_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: 222 Temperature: 1.100000 Total energy: -1931.590109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.590109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.759860 (E_RNA) where: Base-Base interactions energy: -1301.635 where: short stacking energy: -565.974 Base-Backbone interact. energy: -0.289 local terms energy: -633.835007 where: bonds (distance) C4'-P energy: -130.553 bonds (distance) P-C4' energy: -114.247 flat angles C4'-P-C4' energy: -137.920 flat angles P-C4'-P energy: -88.627 tors. eta vs tors. theta energy: -162.489 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1767.597777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.597777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.755384 (E_RNA) where: Base-Base interactions energy: -1142.479 where: short stacking energy: -514.876 Base-Backbone interact. energy: 0.131 local terms energy: -631.407351 where: bonds (distance) C4'-P energy: -138.033 bonds (distance) P-C4' energy: -138.155 flat angles C4'-P-C4' energy: -134.289 flat angles P-C4'-P energy: -79.832 tors. eta vs tors. theta energy: -141.098 Dist. restrs. and SS energy: 6.158 (S_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: -1603.301685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.301685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.769013 (E_RNA) where: Base-Base interactions energy: -1020.961 where: short stacking energy: -428.269 Base-Backbone interact. energy: 5.093 local terms energy: -599.900946 where: bonds (distance) C4'-P energy: -129.792 bonds (distance) P-C4' energy: -131.822 flat angles C4'-P-C4' energy: -127.350 flat angles P-C4'-P energy: -97.764 tors. eta vs tors. theta energy: -113.173 Dist. restrs. and SS energy: 12.467 (S_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: 222 Temperature: 1.250000 Total energy: -1463.618051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.618051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.887506 (E_RNA) where: Base-Base interactions energy: -955.872 where: short stacking energy: -385.165 Base-Backbone interact. energy: -2.416 local terms energy: -511.598824 where: bonds (distance) C4'-P energy: -129.843 bonds (distance) P-C4' energy: -112.565 flat angles C4'-P-C4' energy: -120.082 flat angles P-C4'-P energy: -68.748 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 6.269 (S_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: 222 Temperature: 1.300000 Total energy: -1385.023717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.023717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.001836 (E_RNA) where: Base-Base interactions energy: -918.966 where: short stacking energy: -384.781 Base-Backbone interact. energy: 8.780 local terms energy: -479.815716 where: bonds (distance) C4'-P energy: -114.319 bonds (distance) P-C4' energy: -117.477 flat angles C4'-P-C4' energy: -113.417 flat angles P-C4'-P energy: -68.873 tors. eta vs tors. theta energy: -65.730 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1289.233814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.233814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.991654 (E_RNA) where: Base-Base interactions energy: -849.552 where: short stacking energy: -371.866 Base-Backbone interact. energy: 1.350 local terms energy: -455.789844 where: bonds (distance) C4'-P energy: -97.808 bonds (distance) P-C4' energy: -120.254 flat angles C4'-P-C4' energy: -93.981 flat angles P-C4'-P energy: -63.448 tors. eta vs tors. theta energy: -80.299 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2396.223766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.223766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.531326 (E_RNA) where: Base-Base interactions energy: -1615.686 where: short stacking energy: -700.216 Base-Backbone interact. energy: 3.854 local terms energy: -788.699434 where: bonds (distance) C4'-P energy: -139.327 bonds (distance) P-C4' energy: -149.096 flat angles C4'-P-C4' energy: -167.224 flat angles P-C4'-P energy: -108.329 tors. eta vs tors. theta energy: -224.723 Dist. restrs. and SS energy: 4.308 (S_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: 223 Temperature: 0.950000 Total energy: -2330.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.075860 (E_RNA) where: Base-Base interactions energy: -1596.675 where: short stacking energy: -669.557 Base-Backbone interact. energy: -5.370 local terms energy: -731.031140 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -119.546 flat angles C4'-P-C4' energy: -153.419 flat angles P-C4'-P energy: -109.034 tors. eta vs tors. theta energy: -214.976 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2170.525472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.525472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.188756 (E_RNA) where: Base-Base interactions energy: -1472.726 where: short stacking energy: -644.396 Base-Backbone interact. energy: -2.162 local terms energy: -697.301310 where: bonds (distance) C4'-P energy: -131.913 bonds (distance) P-C4' energy: -133.025 flat angles C4'-P-C4' energy: -145.423 flat angles P-C4'-P energy: -80.088 tors. eta vs tors. theta energy: -206.853 Dist. restrs. and SS energy: 1.663 (S_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: 223 Temperature: 1.050000 Total energy: -2125.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.415379 (E_RNA) where: Base-Base interactions energy: -1421.033 where: short stacking energy: -614.668 Base-Backbone interact. energy: -2.618 local terms energy: -703.764115 where: bonds (distance) C4'-P energy: -139.444 bonds (distance) P-C4' energy: -132.709 flat angles C4'-P-C4' energy: -139.926 flat angles P-C4'-P energy: -97.115 tors. eta vs tors. theta energy: -194.570 Dist. restrs. and SS energy: 1.784 (S_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: 223 Temperature: 1.100000 Total energy: -1918.132951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.132951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.187074 (E_RNA) where: Base-Base interactions energy: -1298.359 where: short stacking energy: -584.822 Base-Backbone interact. energy: -0.645 local terms energy: -622.183590 where: bonds (distance) C4'-P energy: -113.107 bonds (distance) P-C4' energy: -110.066 flat angles C4'-P-C4' energy: -136.344 flat angles P-C4'-P energy: -91.991 tors. eta vs tors. theta energy: -170.675 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1765.917742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.917742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.975311 (E_RNA) where: Base-Base interactions energy: -1155.488 where: short stacking energy: -517.690 Base-Backbone interact. energy: -5.093 local terms energy: -611.393741 where: bonds (distance) C4'-P energy: -117.258 bonds (distance) P-C4' energy: -128.798 flat angles C4'-P-C4' energy: -132.034 flat angles P-C4'-P energy: -78.203 tors. eta vs tors. theta energy: -155.101 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1590.850273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.850273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.640905 (E_RNA) where: Base-Base interactions energy: -1049.750 where: short stacking energy: -469.368 Base-Backbone interact. energy: -4.448 local terms energy: -552.442459 where: bonds (distance) C4'-P energy: -115.541 bonds (distance) P-C4' energy: -107.829 flat angles C4'-P-C4' energy: -123.327 flat angles P-C4'-P energy: -83.109 tors. eta vs tors. theta energy: -122.636 Dist. restrs. and SS energy: 15.791 (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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1481.982321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.982321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.097803 (E_RNA) where: Base-Base interactions energy: -986.258 where: short stacking energy: -408.318 Base-Backbone interact. energy: 2.417 local terms energy: -501.256251 where: bonds (distance) C4'-P energy: -131.258 bonds (distance) P-C4' energy: -98.064 flat angles C4'-P-C4' energy: -109.666 flat angles P-C4'-P energy: -81.942 tors. eta vs tors. theta energy: -80.327 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1398.095914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.095914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.682396 (E_RNA) where: Base-Base interactions energy: -903.210 where: short stacking energy: -385.369 Base-Backbone interact. energy: 5.375 local terms energy: -511.847960 where: bonds (distance) C4'-P energy: -104.350 bonds (distance) P-C4' energy: -129.127 flat angles C4'-P-C4' energy: -120.580 flat angles P-C4'-P energy: -65.095 tors. eta vs tors. theta energy: -92.696 Dist. restrs. and SS energy: 11.586 (S_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: 223 Temperature: 1.350000 Total energy: -1321.132260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.132260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.003330 (E_RNA) where: Base-Base interactions energy: -904.810 where: short stacking energy: -365.734 Base-Backbone interact. energy: -2.258 local terms energy: -423.934832 where: bonds (distance) C4'-P energy: -112.168 bonds (distance) P-C4' energy: -100.840 flat angles C4'-P-C4' energy: -93.778 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 9.871 (S_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: 224 Temperature: 0.900000 Total energy: -2412.586650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.586650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.711053 (E_RNA) where: Base-Base interactions energy: -1639.104 where: short stacking energy: -691.763 Base-Backbone interact. energy: -3.281 local terms energy: -774.326008 where: bonds (distance) C4'-P energy: -148.610 bonds (distance) P-C4' energy: -137.897 flat angles C4'-P-C4' energy: -152.669 flat angles P-C4'-P energy: -110.837 tors. eta vs tors. theta energy: -224.314 Dist. restrs. and SS energy: 4.124 (S_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: 224 Temperature: 0.950000 Total energy: -2335.768086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.768086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.618184 (E_RNA) where: Base-Base interactions energy: -1606.746 where: short stacking energy: -684.097 Base-Backbone interact. energy: -0.725 local terms energy: -731.147779 where: bonds (distance) C4'-P energy: -127.042 bonds (distance) P-C4' energy: -143.475 flat angles C4'-P-C4' energy: -148.754 flat angles P-C4'-P energy: -99.109 tors. eta vs tors. theta energy: -212.769 Dist. restrs. and SS energy: 2.850 (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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2148.411486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.411486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.584451 (E_RNA) where: Base-Base interactions energy: -1435.730 where: short stacking energy: -635.203 Base-Backbone interact. energy: -1.511 local terms energy: -713.343443 where: bonds (distance) C4'-P energy: -127.036 bonds (distance) P-C4' energy: -125.281 flat angles C4'-P-C4' energy: -148.423 flat angles P-C4'-P energy: -115.019 tors. eta vs tors. theta energy: -197.584 Dist. restrs. and SS energy: 2.173 (S_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: 224 Temperature: 1.050000 Total energy: -2124.849093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.849093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.507708 (E_RNA) where: Base-Base interactions energy: -1410.511 where: short stacking energy: -603.733 Base-Backbone interact. energy: 1.616 local terms energy: -718.611741 where: bonds (distance) C4'-P energy: -129.446 bonds (distance) P-C4' energy: -149.219 flat angles C4'-P-C4' energy: -141.815 flat angles P-C4'-P energy: -110.842 tors. eta vs tors. theta energy: -187.290 Dist. restrs. and SS energy: 2.659 (S_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: 224 Temperature: 1.100000 Total energy: -1890.294585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.294585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.777701 (E_RNA) where: Base-Base interactions energy: -1260.459 where: short stacking energy: -516.259 Base-Backbone interact. energy: -3.116 local terms energy: -636.202493 where: bonds (distance) C4'-P energy: -125.892 bonds (distance) P-C4' energy: -147.211 flat angles C4'-P-C4' energy: -136.048 flat angles P-C4'-P energy: -88.894 tors. eta vs tors. theta energy: -138.158 Dist. restrs. and SS energy: 9.483 (S_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: 224 Temperature: 1.150000 Total energy: -1721.208865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.208865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.128243 (E_RNA) where: Base-Base interactions energy: -1133.727 where: short stacking energy: -495.505 Base-Backbone interact. energy: 0.840 local terms energy: -593.241480 where: bonds (distance) C4'-P energy: -98.705 bonds (distance) P-C4' energy: -108.168 flat angles C4'-P-C4' energy: -147.278 flat angles P-C4'-P energy: -94.634 tors. eta vs tors. theta energy: -144.456 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1615.490996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.490996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.321798 (E_RNA) where: Base-Base interactions energy: -1066.292 where: short stacking energy: -447.140 Base-Backbone interact. energy: -4.389 local terms energy: -558.640735 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -118.583 flat angles C4'-P-C4' energy: -119.556 flat angles P-C4'-P energy: -86.179 tors. eta vs tors. theta energy: -114.056 Dist. restrs. and SS energy: 13.831 (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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1456.869568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.869568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.216749 (E_RNA) where: Base-Base interactions energy: -947.589 where: short stacking energy: -402.471 Base-Backbone interact. energy: 2.393 local terms energy: -515.021557 where: bonds (distance) C4'-P energy: -108.526 bonds (distance) P-C4' energy: -129.131 flat angles C4'-P-C4' energy: -118.890 flat angles P-C4'-P energy: -74.388 tors. eta vs tors. theta energy: -84.086 Dist. restrs. and SS energy: 3.347 (S_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: -1436.050481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.050481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.332628 (E_RNA) where: Base-Base interactions energy: -974.568 where: short stacking energy: -399.043 Base-Backbone interact. energy: 6.082 local terms energy: -478.847232 where: bonds (distance) C4'-P energy: -104.407 bonds (distance) P-C4' energy: -110.667 flat angles C4'-P-C4' energy: -113.774 flat angles P-C4'-P energy: -60.484 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: 11.282 (S_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: 224 Temperature: 1.350000 Total energy: -1371.651676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.651676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.787386 (E_RNA) where: Base-Base interactions energy: -903.452 where: short stacking energy: -406.011 Base-Backbone interact. energy: -0.925 local terms energy: -477.410853 where: bonds (distance) C4'-P energy: -114.059 bonds (distance) P-C4' energy: -97.787 flat angles C4'-P-C4' energy: -108.624 flat angles P-C4'-P energy: -69.269 tors. eta vs tors. theta energy: -87.671 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2406.595078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.087339 (E_RNA) where: Base-Base interactions energy: -1643.610 where: short stacking energy: -700.057 Base-Backbone interact. energy: -4.326 local terms energy: -764.151365 where: bonds (distance) C4'-P energy: -140.429 bonds (distance) P-C4' energy: -136.876 flat angles C4'-P-C4' energy: -151.589 flat angles P-C4'-P energy: -112.405 tors. eta vs tors. theta energy: -222.852 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2313.541232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.541232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.187807 (E_RNA) where: Base-Base interactions energy: -1565.196 where: short stacking energy: -678.152 Base-Backbone interact. energy: -5.035 local terms energy: -745.957021 where: bonds (distance) C4'-P energy: -138.707 bonds (distance) P-C4' energy: -141.337 flat angles C4'-P-C4' energy: -147.375 flat angles P-C4'-P energy: -105.782 tors. eta vs tors. theta energy: -212.756 Dist. restrs. and SS energy: 2.647 (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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2170.613456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.613456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.302198 (E_RNA) where: Base-Base interactions energy: -1469.267 where: short stacking energy: -623.653 Base-Backbone interact. energy: -2.010 local terms energy: -701.025026 where: bonds (distance) C4'-P energy: -127.718 bonds (distance) P-C4' energy: -128.495 flat angles C4'-P-C4' energy: -154.580 flat angles P-C4'-P energy: -101.661 tors. eta vs tors. theta energy: -188.571 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2123.333064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.333064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.965847 (E_RNA) where: Base-Base interactions energy: -1463.960 where: short stacking energy: -612.985 Base-Backbone interact. energy: 0.586 local terms energy: -662.591961 where: bonds (distance) C4'-P energy: -112.773 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -151.867 flat angles P-C4'-P energy: -100.837 tors. eta vs tors. theta energy: -180.665 Dist. restrs. and SS energy: 2.633 (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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1914.223915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.223915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.476463 (E_RNA) where: Base-Base interactions energy: -1302.476 where: short stacking energy: -576.970 Base-Backbone interact. energy: 3.022 local terms energy: -619.022834 where: bonds (distance) C4'-P energy: -112.646 bonds (distance) P-C4' energy: -137.568 flat angles C4'-P-C4' energy: -126.376 flat angles P-C4'-P energy: -76.618 tors. eta vs tors. theta energy: -165.815 Dist. restrs. and SS energy: 4.253 (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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1690.149013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.149013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.051982 (E_RNA) where: Base-Base interactions energy: -1080.423 where: short stacking energy: -460.887 Base-Backbone interact. energy: -2.396 local terms energy: -613.233116 where: bonds (distance) C4'-P energy: -131.056 bonds (distance) P-C4' energy: -121.881 flat angles C4'-P-C4' energy: -141.550 flat angles P-C4'-P energy: -79.031 tors. eta vs tors. theta energy: -139.716 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1640.890003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.890003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.371384 (E_RNA) where: Base-Base interactions energy: -1087.850 where: short stacking energy: -453.882 Base-Backbone interact. energy: 3.146 local terms energy: -561.668192 where: bonds (distance) C4'-P energy: -111.683 bonds (distance) P-C4' energy: -104.911 flat angles C4'-P-C4' energy: -132.886 flat angles P-C4'-P energy: -95.207 tors. eta vs tors. theta energy: -116.982 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1525.056985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.056985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.982842 (E_RNA) where: Base-Base interactions energy: -1009.275 where: short stacking energy: -402.752 Base-Backbone interact. energy: 2.588 local terms energy: -527.295976 where: bonds (distance) C4'-P energy: -124.913 bonds (distance) P-C4' energy: -112.523 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -82.512 tors. eta vs tors. theta energy: -109.503 Dist. restrs. and SS energy: 8.926 (S_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: 225 Temperature: 1.300000 Total energy: -1397.002285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.002285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.354031 (E_RNA) where: Base-Base interactions energy: -926.338 where: short stacking energy: -381.056 Base-Backbone interact. energy: -2.579 local terms energy: -474.437298 where: bonds (distance) C4'-P energy: -125.556 bonds (distance) P-C4' energy: -105.013 flat angles C4'-P-C4' energy: -98.646 flat angles P-C4'-P energy: -73.485 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: 6.352 (S_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: 225 Temperature: 1.350000 Total energy: -1326.177371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.177371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.420469 (E_RNA) where: Base-Base interactions energy: -846.873 where: short stacking energy: -355.333 Base-Backbone interact. energy: 5.514 local terms energy: -494.060703 where: bonds (distance) C4'-P energy: -124.077 bonds (distance) P-C4' energy: -101.169 flat angles C4'-P-C4' energy: -121.323 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -85.978 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2419.052342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.052342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.372161 (E_RNA) where: Base-Base interactions energy: -1650.741 where: short stacking energy: -697.577 Base-Backbone interact. energy: -3.226 local terms energy: -766.405081 where: bonds (distance) C4'-P energy: -135.552 bonds (distance) P-C4' energy: -150.009 flat angles C4'-P-C4' energy: -158.343 flat angles P-C4'-P energy: -100.868 tors. eta vs tors. theta energy: -221.634 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2392.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.441730 (E_RNA) where: Base-Base interactions energy: -1620.715 where: short stacking energy: -688.126 Base-Backbone interact. energy: -3.210 local terms energy: -774.516279 where: bonds (distance) C4'-P energy: -132.160 bonds (distance) P-C4' energy: -128.059 flat angles C4'-P-C4' energy: -156.114 flat angles P-C4'-P energy: -114.080 tors. eta vs tors. theta energy: -244.103 Dist. restrs. and SS energy: 6.391 (S_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: 226 Temperature: 1.000000 Total energy: -2164.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.401281 (E_RNA) where: Base-Base interactions energy: -1460.897 where: short stacking energy: -640.178 Base-Backbone interact. energy: -2.192 local terms energy: -702.312386 where: bonds (distance) C4'-P energy: -116.854 bonds (distance) P-C4' energy: -133.402 flat angles C4'-P-C4' energy: -156.733 flat angles P-C4'-P energy: -102.562 tors. eta vs tors. theta energy: -192.762 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2131.092114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.092114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.186378 (E_RNA) where: Base-Base interactions energy: -1435.627 where: short stacking energy: -628.800 Base-Backbone interact. energy: -4.741 local terms energy: -692.818253 where: bonds (distance) C4'-P energy: -131.509 bonds (distance) P-C4' energy: -125.913 flat angles C4'-P-C4' energy: -153.903 flat angles P-C4'-P energy: -95.541 tors. eta vs tors. theta energy: -185.952 Dist. restrs. and SS energy: 2.094 (S_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: 226 Temperature: 1.100000 Total energy: -1852.325462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.325462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.197622 (E_RNA) where: Base-Base interactions energy: -1243.210 where: short stacking energy: -524.075 Base-Backbone interact. energy: -3.806 local terms energy: -609.182232 where: bonds (distance) C4'-P energy: -124.168 bonds (distance) P-C4' energy: -120.262 flat angles C4'-P-C4' energy: -127.170 flat angles P-C4'-P energy: -78.523 tors. eta vs tors. theta energy: -159.060 Dist. restrs. and SS energy: 3.872 (S_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: 226 Temperature: 1.150000 Total energy: -1657.745087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.745087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.266385 (E_RNA) where: Base-Base interactions energy: -1091.634 where: short stacking energy: -470.015 Base-Backbone interact. energy: 2.423 local terms energy: -575.055775 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -134.220 flat angles C4'-P-C4' energy: -113.639 flat angles P-C4'-P energy: -89.587 tors. eta vs tors. theta energy: -126.900 Dist. restrs. and SS energy: 6.521 (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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1630.508799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.508799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.284535 (E_RNA) where: Base-Base interactions energy: -1082.383 where: short stacking energy: -480.198 Base-Backbone interact. energy: -0.272 local terms energy: -554.629124 where: bonds (distance) C4'-P energy: -90.669 bonds (distance) P-C4' energy: -121.797 flat angles C4'-P-C4' energy: -126.794 flat angles P-C4'-P energy: -82.817 tors. eta vs tors. theta energy: -132.551 Dist. restrs. and SS energy: 6.776 (S_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: 226 Temperature: 1.250000 Total energy: -1439.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.042965 (E_RNA) where: Base-Base interactions energy: -918.147 where: short stacking energy: -374.628 Base-Backbone interact. energy: -3.523 local terms energy: -529.373571 where: bonds (distance) C4'-P energy: -112.645 bonds (distance) P-C4' energy: -131.876 flat angles C4'-P-C4' energy: -115.694 flat angles P-C4'-P energy: -79.203 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: 11.879 (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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1351.780124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.780124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.576111 (E_RNA) where: Base-Base interactions energy: -888.660 where: short stacking energy: -345.448 Base-Backbone interact. energy: -3.692 local terms energy: -466.224658 where: bonds (distance) C4'-P energy: -97.637 bonds (distance) P-C4' energy: -106.907 flat angles C4'-P-C4' energy: -122.883 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 6.796 (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: 226 Temperature: 1.350000 Total energy: -1383.051403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.051403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.520387 (E_RNA) where: Base-Base interactions energy: -894.271 where: short stacking energy: -387.286 Base-Backbone interact. energy: -3.158 local terms energy: -499.090652 where: bonds (distance) C4'-P energy: -114.542 bonds (distance) P-C4' energy: -109.626 flat angles C4'-P-C4' energy: -124.314 flat angles P-C4'-P energy: -63.352 tors. eta vs tors. theta energy: -87.257 Dist. restrs. and SS energy: 13.469 (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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2410.226194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.226194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.460803 (E_RNA) where: Base-Base interactions energy: -1638.638 where: short stacking energy: -698.810 Base-Backbone interact. energy: -5.172 local terms energy: -769.651104 where: bonds (distance) C4'-P energy: -132.362 bonds (distance) P-C4' energy: -141.538 flat angles C4'-P-C4' energy: -164.595 flat angles P-C4'-P energy: -117.051 tors. eta vs tors. theta energy: -214.106 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2344.273175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.273175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.411096 (E_RNA) where: Base-Base interactions energy: -1612.683 where: short stacking energy: -682.215 Base-Backbone interact. energy: -4.347 local terms energy: -734.380607 where: bonds (distance) C4'-P energy: -124.961 bonds (distance) P-C4' energy: -131.865 flat angles C4'-P-C4' energy: -156.511 flat angles P-C4'-P energy: -104.674 tors. eta vs tors. theta energy: -216.368 Dist. restrs. and SS energy: 7.138 (S_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: 227 Temperature: 1.000000 Total energy: -2163.286549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.286549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.153787 (E_RNA) where: Base-Base interactions energy: -1434.360 where: short stacking energy: -642.386 Base-Backbone interact. energy: 1.664 local terms energy: -732.458211 where: bonds (distance) C4'-P energy: -141.743 bonds (distance) P-C4' energy: -142.293 flat angles C4'-P-C4' energy: -151.152 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -203.274 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2089.771232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.771232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.871653 (E_RNA) where: Base-Base interactions energy: -1393.960 where: short stacking energy: -597.850 Base-Backbone interact. energy: 2.498 local terms energy: -699.410091 where: bonds (distance) C4'-P energy: -133.147 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -153.625 flat angles P-C4'-P energy: -100.559 tors. eta vs tors. theta energy: -181.825 Dist. restrs. and SS energy: 1.100 (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: 227 Temperature: 1.100000 Total energy: -1873.174283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.351144 (E_RNA) where: Base-Base interactions energy: -1234.675 where: short stacking energy: -545.983 Base-Backbone interact. energy: -6.836 local terms energy: -633.840212 where: bonds (distance) C4'-P energy: -113.230 bonds (distance) P-C4' energy: -129.336 flat angles C4'-P-C4' energy: -147.547 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -151.095 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1759.345932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.345932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.463263 (E_RNA) where: Base-Base interactions energy: -1155.273 where: short stacking energy: -519.466 Base-Backbone interact. energy: 2.662 local terms energy: -611.851956 where: bonds (distance) C4'-P energy: -104.225 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -146.343 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -141.351 Dist. restrs. and SS energy: 5.117 (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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1594.463486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.463486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.763244 (E_RNA) where: Base-Base interactions energy: -1002.938 where: short stacking energy: -462.036 Base-Backbone interact. energy: -2.792 local terms energy: -596.032427 where: bonds (distance) C4'-P energy: -112.956 bonds (distance) P-C4' energy: -127.165 flat angles C4'-P-C4' energy: -142.839 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -119.586 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1478.877376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.877376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.227793 (E_RNA) where: Base-Base interactions energy: -977.782 where: short stacking energy: -427.747 Base-Backbone interact. energy: -2.847 local terms energy: -513.599432 where: bonds (distance) C4'-P energy: -118.647 bonds (distance) P-C4' energy: -96.857 flat angles C4'-P-C4' energy: -122.569 flat angles P-C4'-P energy: -64.043 tors. eta vs tors. theta energy: -111.484 Dist. restrs. and SS energy: 15.350 (S_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: 227 Temperature: 1.300000 Total energy: -1338.171227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.171227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.678284 (E_RNA) where: Base-Base interactions energy: -873.090 where: short stacking energy: -366.759 Base-Backbone interact. energy: -3.112 local terms energy: -468.476323 where: bonds (distance) C4'-P energy: -98.844 bonds (distance) P-C4' energy: -127.474 flat angles C4'-P-C4' energy: -115.813 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -67.451 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1345.973186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.973186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.825004 (E_RNA) where: Base-Base interactions energy: -870.493 where: short stacking energy: -369.622 Base-Backbone interact. energy: 2.682 local terms energy: -505.014045 where: bonds (distance) C4'-P energy: -114.779 bonds (distance) P-C4' energy: -106.795 flat angles C4'-P-C4' energy: -118.428 flat angles P-C4'-P energy: -82.647 tors. eta vs tors. theta energy: -82.365 Dist. restrs. and SS energy: 26.852 (S_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: 228 Temperature: 0.900000 Total energy: -2422.672738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.672738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.666811 (E_RNA) where: Base-Base interactions energy: -1660.665 where: short stacking energy: -705.894 Base-Backbone interact. energy: -7.576 local terms energy: -757.425635 where: bonds (distance) C4'-P energy: -133.898 bonds (distance) P-C4' energy: -140.081 flat angles C4'-P-C4' energy: -156.455 flat angles P-C4'-P energy: -110.208 tors. eta vs tors. theta energy: -216.783 Dist. restrs. and SS energy: 2.994 (S_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: 228 Temperature: 0.950000 Total energy: -2381.547332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.547332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.865953 (E_RNA) where: Base-Base interactions energy: -1634.905 where: short stacking energy: -718.388 Base-Backbone interact. energy: -1.705 local terms energy: -749.255583 where: bonds (distance) C4'-P energy: -128.307 bonds (distance) P-C4' energy: -134.793 flat angles C4'-P-C4' energy: -134.484 flat angles P-C4'-P energy: -115.035 tors. eta vs tors. theta energy: -236.637 Dist. restrs. and SS energy: 4.319 (S_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: 228 Temperature: 1.000000 Total energy: -2194.782274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.782274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.903511 (E_RNA) where: Base-Base interactions energy: -1462.058 where: short stacking energy: -652.510 Base-Backbone interact. energy: -6.335 local terms energy: -728.510429 where: bonds (distance) C4'-P energy: -128.741 bonds (distance) P-C4' energy: -141.632 flat angles C4'-P-C4' energy: -157.880 flat angles P-C4'-P energy: -100.599 tors. eta vs tors. theta energy: -199.659 Dist. restrs. and SS energy: 2.121 (S_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: -2091.725157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.725157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.836666 (E_RNA) where: Base-Base interactions energy: -1418.377 where: short stacking energy: -638.339 Base-Backbone interact. energy: -1.868 local terms energy: -673.591707 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -123.966 flat angles C4'-P-C4' energy: -134.182 flat angles P-C4'-P energy: -107.890 tors. eta vs tors. theta energy: -185.150 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1892.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.676579 (E_RNA) where: Base-Base interactions energy: -1287.219 where: short stacking energy: -561.268 Base-Backbone interact. energy: -2.695 local terms energy: -606.761791 where: bonds (distance) C4'-P energy: -111.260 bonds (distance) P-C4' energy: -130.490 flat angles C4'-P-C4' energy: -131.694 flat angles P-C4'-P energy: -82.215 tors. eta vs tors. theta energy: -151.103 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1733.858013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.858013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.111829 (E_RNA) where: Base-Base interactions energy: -1145.525 where: short stacking energy: -506.074 Base-Backbone interact. energy: -3.927 local terms energy: -599.660547 where: bonds (distance) C4'-P energy: -129.606 bonds (distance) P-C4' energy: -126.144 flat angles C4'-P-C4' energy: -140.889 flat angles P-C4'-P energy: -85.988 tors. eta vs tors. theta energy: -117.034 Dist. restrs. and SS energy: 15.254 (S_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: 228 Temperature: 1.200000 Total energy: -1621.102265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.102265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.630773 (E_RNA) where: Base-Base interactions energy: -1027.143 where: short stacking energy: -448.846 Base-Backbone interact. energy: -0.244 local terms energy: -597.243265 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -120.525 flat angles C4'-P-C4' energy: -126.772 flat angles P-C4'-P energy: -95.595 tors. eta vs tors. theta energy: -132.532 Dist. restrs. and SS energy: 3.529 (S_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: 228 Temperature: 1.250000 Total energy: -1480.503335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.503335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.866735 (E_RNA) where: Base-Base interactions energy: -955.970 where: short stacking energy: -424.880 Base-Backbone interact. energy: -2.110 local terms energy: -535.786358 where: bonds (distance) C4'-P energy: -110.762 bonds (distance) P-C4' energy: -110.440 flat angles C4'-P-C4' energy: -123.639 flat angles P-C4'-P energy: -83.034 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 13.363 (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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1342.341799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.341799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.434735 (E_RNA) where: Base-Base interactions energy: -886.356 where: short stacking energy: -375.144 Base-Backbone interact. energy: 3.482 local terms energy: -470.561147 where: bonds (distance) C4'-P energy: -108.945 bonds (distance) P-C4' energy: -110.853 flat angles C4'-P-C4' energy: -104.529 flat angles P-C4'-P energy: -66.238 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: 11.093 (S_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: 228 Temperature: 1.350000 Total energy: -1346.654146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.654146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.353130 (E_RNA) where: Base-Base interactions energy: -901.139 where: short stacking energy: -382.907 Base-Backbone interact. energy: -0.473 local terms energy: -459.740603 where: bonds (distance) C4'-P energy: -83.378 bonds (distance) P-C4' energy: -101.922 flat angles C4'-P-C4' energy: -118.708 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -98.999 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: 229 Temperature: 0.900000 Total energy: -2441.922863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.922863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.595758 (E_RNA) where: Base-Base interactions energy: -1681.551 where: short stacking energy: -690.414 Base-Backbone interact. energy: -9.811 local terms energy: -753.233600 where: bonds (distance) C4'-P energy: -137.464 bonds (distance) P-C4' energy: -141.221 flat angles C4'-P-C4' energy: -161.859 flat angles P-C4'-P energy: -90.613 tors. eta vs tors. theta energy: -222.077 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2363.329024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.329024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.426592 (E_RNA) where: Base-Base interactions energy: -1611.951 where: short stacking energy: -662.532 Base-Backbone interact. energy: -7.190 local terms energy: -748.285446 where: bonds (distance) C4'-P energy: -130.114 bonds (distance) P-C4' energy: -140.140 flat angles C4'-P-C4' energy: -165.321 flat angles P-C4'-P energy: -88.555 tors. eta vs tors. theta energy: -224.156 Dist. restrs. and SS energy: 4.098 (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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2164.410845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.410845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.417480 (E_RNA) where: Base-Base interactions energy: -1434.308 where: short stacking energy: -622.128 Base-Backbone interact. energy: -1.997 local terms energy: -730.113228 where: bonds (distance) C4'-P energy: -139.532 bonds (distance) P-C4' energy: -142.916 flat angles C4'-P-C4' energy: -161.260 flat angles P-C4'-P energy: -97.898 tors. eta vs tors. theta energy: -188.508 Dist. restrs. and SS energy: 2.007 (S_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: -2094.986886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.986886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.448036 (E_RNA) where: Base-Base interactions energy: -1392.172 where: short stacking energy: -604.386 Base-Backbone interact. energy: -3.801 local terms energy: -702.474786 where: bonds (distance) C4'-P energy: -155.016 bonds (distance) P-C4' energy: -130.012 flat angles C4'-P-C4' energy: -135.113 flat angles P-C4'-P energy: -92.306 tors. eta vs tors. theta energy: -190.028 Dist. restrs. and SS energy: 3.461 (S_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: 229 Temperature: 1.100000 Total energy: -1917.682572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.682572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.639981 (E_RNA) where: Base-Base interactions energy: -1261.424 where: short stacking energy: -550.948 Base-Backbone interact. energy: -1.559 local terms energy: -656.656915 where: bonds (distance) C4'-P energy: -133.646 bonds (distance) P-C4' energy: -129.543 flat angles C4'-P-C4' energy: -147.025 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -163.535 Dist. restrs. and SS energy: 1.957 (S_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: 229 Temperature: 1.150000 Total energy: -1706.635612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.635612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.988360 (E_RNA) where: Base-Base interactions energy: -1132.781 where: short stacking energy: -459.501 Base-Backbone interact. energy: -3.147 local terms energy: -581.060239 where: bonds (distance) C4'-P energy: -123.500 bonds (distance) P-C4' energy: -113.074 flat angles C4'-P-C4' energy: -131.161 flat angles P-C4'-P energy: -83.624 tors. eta vs tors. theta energy: -129.702 Dist. restrs. and SS energy: 10.353 (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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1586.404488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.404488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.733985 (E_RNA) where: Base-Base interactions energy: -1041.943 where: short stacking energy: -452.757 Base-Backbone interact. energy: 2.056 local terms energy: -551.847063 where: bonds (distance) C4'-P energy: -119.390 bonds (distance) P-C4' energy: -114.773 flat angles C4'-P-C4' energy: -129.738 flat angles P-C4'-P energy: -72.346 tors. eta vs tors. theta energy: -115.601 Dist. restrs. and SS energy: 5.329 (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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1482.479742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.479742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.590339 (E_RNA) where: Base-Base interactions energy: -986.192 where: short stacking energy: -424.579 Base-Backbone interact. energy: 0.262 local terms energy: -503.660179 where: bonds (distance) C4'-P energy: -89.843 bonds (distance) P-C4' energy: -122.806 flat angles C4'-P-C4' energy: -116.679 flat angles P-C4'-P energy: -76.315 tors. eta vs tors. theta energy: -98.017 Dist. restrs. and SS energy: 7.111 (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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1289.560639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.560639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.552161 (E_RNA) where: Base-Base interactions energy: -853.607 where: short stacking energy: -350.974 Base-Backbone interact. energy: 0.236 local terms energy: -442.181365 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -134.618 flat angles C4'-P-C4' energy: -90.777 flat angles P-C4'-P energy: -71.609 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 5.992 (S_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: 229 Temperature: 1.350000 Total energy: -1351.414099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.414099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.402215 (E_RNA) where: Base-Base interactions energy: -873.298 where: short stacking energy: -364.640 Base-Backbone interact. energy: 1.067 local terms energy: -494.171971 where: bonds (distance) C4'-P energy: -90.909 bonds (distance) P-C4' energy: -120.872 flat angles C4'-P-C4' energy: -117.867 flat angles P-C4'-P energy: -66.302 tors. eta vs tors. theta energy: -98.221 Dist. restrs. and SS energy: 14.988 (S_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: 230 Temperature: 0.900000 Total energy: -2423.039870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.039870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.595231 (E_RNA) where: Base-Base interactions energy: -1643.195 where: short stacking energy: -716.415 Base-Backbone interact. energy: -3.348 local terms energy: -779.052121 where: bonds (distance) C4'-P energy: -146.644 bonds (distance) P-C4' energy: -149.002 flat angles C4'-P-C4' energy: -164.504 flat angles P-C4'-P energy: -103.693 tors. eta vs tors. theta energy: -215.209 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2357.119669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.119669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.069685 (E_RNA) where: Base-Base interactions energy: -1590.184 where: short stacking energy: -688.075 Base-Backbone interact. energy: -4.242 local terms energy: -767.643773 where: bonds (distance) C4'-P energy: -141.260 bonds (distance) P-C4' energy: -133.511 flat angles C4'-P-C4' energy: -156.536 flat angles P-C4'-P energy: -115.490 tors. eta vs tors. theta energy: -220.847 Dist. restrs. and SS energy: 4.950 (S_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: 230 Temperature: 1.000000 Total energy: -2151.297996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.297996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.665232 (E_RNA) where: Base-Base interactions energy: -1444.299 where: short stacking energy: -623.800 Base-Backbone interact. energy: 2.899 local terms energy: -711.265105 where: bonds (distance) C4'-P energy: -126.533 bonds (distance) P-C4' energy: -131.047 flat angles C4'-P-C4' energy: -145.379 flat angles P-C4'-P energy: -120.380 tors. eta vs tors. theta energy: -187.926 Dist. restrs. and SS energy: 1.367 (S_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: -2097.427457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.427457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.164659 (E_RNA) where: Base-Base interactions energy: -1420.199 where: short stacking energy: -633.735 Base-Backbone interact. energy: -2.605 local terms energy: -677.360117 where: bonds (distance) C4'-P energy: -124.669 bonds (distance) P-C4' energy: -135.578 flat angles C4'-P-C4' energy: -146.425 flat angles P-C4'-P energy: -90.302 tors. eta vs tors. theta energy: -180.386 Dist. restrs. and SS energy: 2.737 (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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1904.274125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.274125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.527853 (E_RNA) where: Base-Base interactions energy: -1268.337 where: short stacking energy: -533.963 Base-Backbone interact. energy: -0.039 local terms energy: -643.152201 where: bonds (distance) C4'-P energy: -134.339 bonds (distance) P-C4' energy: -130.216 flat angles C4'-P-C4' energy: -142.784 flat angles P-C4'-P energy: -83.868 tors. eta vs tors. theta energy: -151.945 Dist. restrs. and SS energy: 7.254 (S_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: 230 Temperature: 1.150000 Total energy: -1708.354227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.354227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.710452 (E_RNA) where: Base-Base interactions energy: -1111.579 where: short stacking energy: -475.324 Base-Backbone interact. energy: -0.954 local terms energy: -607.176889 where: bonds (distance) C4'-P energy: -124.807 bonds (distance) P-C4' energy: -131.864 flat angles C4'-P-C4' energy: -139.137 flat angles P-C4'-P energy: -82.253 tors. eta vs tors. theta energy: -129.115 Dist. restrs. and SS energy: 11.356 (S_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: 230 Temperature: 1.200000 Total energy: -1547.471197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.471197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.112173 (E_RNA) where: Base-Base interactions energy: -976.162 where: short stacking energy: -442.961 Base-Backbone interact. energy: -1.173 local terms energy: -575.777657 where: bonds (distance) C4'-P energy: -108.257 bonds (distance) P-C4' energy: -132.085 flat angles C4'-P-C4' energy: -138.751 flat angles P-C4'-P energy: -73.738 tors. eta vs tors. theta energy: -122.946 Dist. restrs. and SS energy: 5.641 (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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1498.632481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.632481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.240522 (E_RNA) where: Base-Base interactions energy: -974.712 where: short stacking energy: -420.841 Base-Backbone interact. energy: -0.800 local terms energy: -537.729070 where: bonds (distance) C4'-P energy: -107.843 bonds (distance) P-C4' energy: -122.751 flat angles C4'-P-C4' energy: -124.229 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: 14.608 (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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1464.344008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.344008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.088988 (E_RNA) where: Base-Base interactions energy: -999.181 where: short stacking energy: -424.859 Base-Backbone interact. energy: -0.986 local terms energy: -478.921383 where: bonds (distance) C4'-P energy: -109.565 bonds (distance) P-C4' energy: -86.167 flat angles C4'-P-C4' energy: -126.949 flat angles P-C4'-P energy: -68.088 tors. eta vs tors. theta energy: -88.152 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1227.331584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.331584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.686288 (E_RNA) where: Base-Base interactions energy: -780.327 where: short stacking energy: -331.211 Base-Backbone interact. energy: -2.614 local terms energy: -449.745046 where: bonds (distance) C4'-P energy: -109.984 bonds (distance) P-C4' energy: -89.971 flat angles C4'-P-C4' energy: -125.910 flat angles P-C4'-P energy: -69.631 tors. eta vs tors. theta energy: -54.248 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2416.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.484592 (E_RNA) where: Base-Base interactions energy: -1637.776 where: short stacking energy: -681.144 Base-Backbone interact. energy: -9.733 local terms energy: -770.975749 where: bonds (distance) C4'-P energy: -135.527 bonds (distance) P-C4' energy: -140.919 flat angles C4'-P-C4' energy: -165.784 flat angles P-C4'-P energy: -107.819 tors. eta vs tors. theta energy: -220.927 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2365.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.189949 (E_RNA) where: Base-Base interactions energy: -1597.147 where: short stacking energy: -686.239 Base-Backbone interact. energy: -3.198 local terms energy: -770.844863 where: bonds (distance) C4'-P energy: -132.330 bonds (distance) P-C4' energy: -134.011 flat angles C4'-P-C4' energy: -180.968 flat angles P-C4'-P energy: -100.834 tors. eta vs tors. theta energy: -222.702 Dist. restrs. and SS energy: 6.109 (S_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: 231 Temperature: 1.000000 Total energy: -2162.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.545186 (E_RNA) where: Base-Base interactions energy: -1463.783 where: short stacking energy: -597.055 Base-Backbone interact. energy: 4.451 local terms energy: -705.212938 where: bonds (distance) C4'-P energy: -133.145 bonds (distance) P-C4' energy: -115.664 flat angles C4'-P-C4' energy: -152.238 flat angles P-C4'-P energy: -106.463 tors. eta vs tors. theta energy: -197.703 Dist. restrs. and SS energy: 1.705 (S_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: -2075.096288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.096288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.064058 (E_RNA) where: Base-Base interactions energy: -1351.168 where: short stacking energy: -551.834 Base-Backbone interact. energy: -2.777 local terms energy: -724.118947 where: bonds (distance) C4'-P energy: -132.045 bonds (distance) P-C4' energy: -154.478 flat angles C4'-P-C4' energy: -146.923 flat angles P-C4'-P energy: -114.633 tors. eta vs tors. theta energy: -176.040 Dist. restrs. and SS energy: 2.968 (S_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: 231 Temperature: 1.100000 Total energy: -1909.486808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.486808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.537101 (E_RNA) where: Base-Base interactions energy: -1275.046 where: short stacking energy: -562.766 Base-Backbone interact. energy: -1.922 local terms energy: -644.569007 where: bonds (distance) C4'-P energy: -115.438 bonds (distance) P-C4' energy: -125.964 flat angles C4'-P-C4' energy: -143.162 flat angles P-C4'-P energy: -93.462 tors. eta vs tors. theta energy: -166.543 Dist. restrs. and SS energy: 12.050 (S_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: 231 Temperature: 1.150000 Total energy: -1677.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.817598 (E_RNA) where: Base-Base interactions energy: -1097.133 where: short stacking energy: -450.194 Base-Backbone interact. energy: -3.958 local terms energy: -585.727305 where: bonds (distance) C4'-P energy: -118.156 bonds (distance) P-C4' energy: -128.713 flat angles C4'-P-C4' energy: -138.985 flat angles P-C4'-P energy: -82.331 tors. eta vs tors. theta energy: -117.542 Dist. restrs. and SS energy: 9.622 (S_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: 231 Temperature: 1.200000 Total energy: -1555.524785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.524785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.065001 (E_RNA) where: Base-Base interactions energy: -1002.103 where: short stacking energy: -433.797 Base-Backbone interact. energy: -5.138 local terms energy: -559.823271 where: bonds (distance) C4'-P energy: -117.491 bonds (distance) P-C4' energy: -116.428 flat angles C4'-P-C4' energy: -125.900 flat angles P-C4'-P energy: -71.975 tors. eta vs tors. theta energy: -128.029 Dist. restrs. and SS energy: 11.540 (S_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: 231 Temperature: 1.250000 Total energy: -1552.699562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.699562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.001217 (E_RNA) where: Base-Base interactions energy: -1007.990 where: short stacking energy: -435.898 Base-Backbone interact. energy: -2.648 local terms energy: -545.363254 where: bonds (distance) C4'-P energy: -113.624 bonds (distance) P-C4' energy: -114.325 flat angles C4'-P-C4' energy: -131.213 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -116.436 Dist. restrs. and SS energy: 3.302 (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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1417.972288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.972288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.527467 (E_RNA) where: Base-Base interactions energy: -926.709 where: short stacking energy: -388.686 Base-Backbone interact. energy: -1.308 local terms energy: -493.510558 where: bonds (distance) C4'-P energy: -95.897 bonds (distance) P-C4' energy: -122.371 flat angles C4'-P-C4' energy: -128.543 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -92.357 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1260.024190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.024190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.741362 (E_RNA) where: Base-Base interactions energy: -818.176 where: short stacking energy: -360.599 Base-Backbone interact. energy: 0.264 local terms energy: -457.828920 where: bonds (distance) C4'-P energy: -92.943 bonds (distance) P-C4' energy: -106.114 flat angles C4'-P-C4' energy: -106.565 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -80.417 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2408.394622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.394622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.471064 (E_RNA) where: Base-Base interactions energy: -1648.833 where: short stacking energy: -721.360 Base-Backbone interact. energy: -3.605 local terms energy: -758.033353 where: bonds (distance) C4'-P energy: -128.230 bonds (distance) P-C4' energy: -135.366 flat angles C4'-P-C4' energy: -161.844 flat angles P-C4'-P energy: -105.856 tors. eta vs tors. theta energy: -226.737 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: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2362.026979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.026979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.701326 (E_RNA) where: Base-Base interactions energy: -1592.709 where: short stacking energy: -708.131 Base-Backbone interact. energy: -3.553 local terms energy: -769.439207 where: bonds (distance) C4'-P energy: -140.927 bonds (distance) P-C4' energy: -138.987 flat angles C4'-P-C4' energy: -161.558 flat angles P-C4'-P energy: -113.407 tors. eta vs tors. theta energy: -214.560 Dist. restrs. and SS energy: 3.674 (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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2197.451436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.451436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.992374 (E_RNA) where: Base-Base interactions energy: -1503.296 where: short stacking energy: -611.963 Base-Backbone interact. energy: 1.989 local terms energy: -697.685781 where: bonds (distance) C4'-P energy: -137.000 bonds (distance) P-C4' energy: -127.903 flat angles C4'-P-C4' energy: -150.105 flat angles P-C4'-P energy: -98.188 tors. eta vs tors. theta energy: -184.491 Dist. restrs. and SS energy: 1.541 (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: 232 Temperature: 1.050000 Total energy: -2076.890461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.890461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.120595 (E_RNA) where: Base-Base interactions energy: -1392.851 where: short stacking energy: -598.259 Base-Backbone interact. energy: 3.645 local terms energy: -690.914208 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -144.020 flat angles C4'-P-C4' energy: -145.109 flat angles P-C4'-P energy: -102.939 tors. eta vs tors. theta energy: -177.629 Dist. restrs. and SS energy: 3.230 (S_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: 232 Temperature: 1.100000 Total energy: -1922.834658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.834658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.523795 (E_RNA) where: Base-Base interactions energy: -1285.708 where: short stacking energy: -564.098 Base-Backbone interact. energy: 2.476 local terms energy: -646.292126 where: bonds (distance) C4'-P energy: -124.701 bonds (distance) P-C4' energy: -141.753 flat angles C4'-P-C4' energy: -142.980 flat angles P-C4'-P energy: -74.549 tors. eta vs tors. theta energy: -162.309 Dist. restrs. and SS energy: 6.689 (S_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: 232 Temperature: 1.150000 Total energy: -1704.444194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.444194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.276624 (E_RNA) where: Base-Base interactions energy: -1148.491 where: short stacking energy: -518.532 Base-Backbone interact. energy: -0.889 local terms energy: -564.896609 where: bonds (distance) C4'-P energy: -106.934 bonds (distance) P-C4' energy: -125.746 flat angles C4'-P-C4' energy: -116.169 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -127.228 Dist. restrs. and SS energy: 9.832 (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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1575.497331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.934727 (E_RNA) where: Base-Base interactions energy: -1022.993 where: short stacking energy: -458.023 Base-Backbone interact. energy: 0.364 local terms energy: -557.306277 where: bonds (distance) C4'-P energy: -89.643 bonds (distance) P-C4' energy: -116.623 flat angles C4'-P-C4' energy: -132.397 flat angles P-C4'-P energy: -92.203 tors. eta vs tors. theta energy: -126.440 Dist. restrs. and SS energy: 4.437 (S_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: 232 Temperature: 1.250000 Total energy: -1499.167302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.167302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.781598 (E_RNA) where: Base-Base interactions energy: -973.906 where: short stacking energy: -425.176 Base-Backbone interact. energy: -2.577 local terms energy: -532.299262 where: bonds (distance) C4'-P energy: -109.633 bonds (distance) P-C4' energy: -136.894 flat angles C4'-P-C4' energy: -111.263 flat angles P-C4'-P energy: -75.337 tors. eta vs tors. theta energy: -99.172 Dist. restrs. and SS energy: 9.614 (S_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: -1445.701025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.701025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.697789 (E_RNA) where: Base-Base interactions energy: -901.148 where: short stacking energy: -391.368 Base-Backbone interact. energy: -1.503 local terms energy: -553.045850 where: bonds (distance) C4'-P energy: -121.456 bonds (distance) P-C4' energy: -120.661 flat angles C4'-P-C4' energy: -130.518 flat angles P-C4'-P energy: -77.735 tors. eta vs tors. theta energy: -102.677 Dist. restrs. and SS energy: 9.997 (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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1260.506319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.506319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.073502 (E_RNA) where: Base-Base interactions energy: -820.714 where: short stacking energy: -368.561 Base-Backbone interact. energy: 0.110 local terms energy: -450.470360 where: bonds (distance) C4'-P energy: -101.777 bonds (distance) P-C4' energy: -114.229 flat angles C4'-P-C4' energy: -91.312 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 10.567 (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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2402.433008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.433008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.575720 (E_RNA) where: Base-Base interactions energy: -1641.776 where: short stacking energy: -708.522 Base-Backbone interact. energy: 0.458 local terms energy: -763.258196 where: bonds (distance) C4'-P energy: -153.656 bonds (distance) P-C4' energy: -140.434 flat angles C4'-P-C4' energy: -153.105 flat angles P-C4'-P energy: -99.425 tors. eta vs tors. theta energy: -216.639 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2353.799148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.799148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.394691 (E_RNA) where: Base-Base interactions energy: -1600.467 where: short stacking energy: -683.770 Base-Backbone interact. energy: -0.341 local terms energy: -760.587052 where: bonds (distance) C4'-P energy: -125.192 bonds (distance) P-C4' energy: -152.819 flat angles C4'-P-C4' energy: -151.212 flat angles P-C4'-P energy: -108.657 tors. eta vs tors. theta energy: -222.708 Dist. restrs. and SS energy: 7.596 (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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2191.298606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.298606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.451437 (E_RNA) where: Base-Base interactions energy: -1482.378 where: short stacking energy: -646.891 Base-Backbone interact. energy: -3.731 local terms energy: -707.341807 where: bonds (distance) C4'-P energy: -143.887 bonds (distance) P-C4' energy: -127.001 flat angles C4'-P-C4' energy: -143.913 flat angles P-C4'-P energy: -100.337 tors. eta vs tors. theta energy: -192.203 Dist. restrs. and SS energy: 2.153 (S_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: -2083.329882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.329882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.301482 (E_RNA) where: Base-Base interactions energy: -1441.390 where: short stacking energy: -633.186 Base-Backbone interact. energy: 0.041 local terms energy: -644.952769 where: bonds (distance) C4'-P energy: -101.252 bonds (distance) P-C4' energy: -132.616 flat angles C4'-P-C4' energy: -149.173 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -188.930 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1927.530304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.820240 (E_RNA) where: Base-Base interactions energy: -1303.384 where: short stacking energy: -561.456 Base-Backbone interact. energy: -4.309 local terms energy: -625.126566 where: bonds (distance) C4'-P energy: -131.561 bonds (distance) P-C4' energy: -130.457 flat angles C4'-P-C4' energy: -124.728 flat angles P-C4'-P energy: -72.545 tors. eta vs tors. theta energy: -165.836 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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1678.576101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.576101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.020541 (E_RNA) where: Base-Base interactions energy: -1096.663 where: short stacking energy: -469.080 Base-Backbone interact. energy: -2.296 local terms energy: -590.060932 where: bonds (distance) C4'-P energy: -115.421 bonds (distance) P-C4' energy: -131.095 flat angles C4'-P-C4' energy: -128.335 flat angles P-C4'-P energy: -78.921 tors. eta vs tors. theta energy: -136.289 Dist. restrs. and SS energy: 10.444 (S_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: 233 Temperature: 1.200000 Total energy: -1654.222286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.222286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.904955 (E_RNA) where: Base-Base interactions energy: -1062.809 where: short stacking energy: -484.358 Base-Backbone interact. energy: 2.499 local terms energy: -596.594688 where: bonds (distance) C4'-P energy: -124.219 bonds (distance) P-C4' energy: -141.397 flat angles C4'-P-C4' energy: -123.066 flat angles P-C4'-P energy: -74.314 tors. eta vs tors. theta energy: -133.598 Dist. restrs. and SS energy: 2.683 (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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1452.922702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.922702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.686419 (E_RNA) where: Base-Base interactions energy: -934.536 where: short stacking energy: -406.426 Base-Backbone interact. energy: -0.978 local terms energy: -526.172378 where: bonds (distance) C4'-P energy: -99.806 bonds (distance) P-C4' energy: -117.434 flat angles C4'-P-C4' energy: -121.290 flat angles P-C4'-P energy: -88.363 tors. eta vs tors. theta energy: -99.280 Dist. restrs. and SS energy: 8.764 (S_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: -1420.733104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.733104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.046313 (E_RNA) where: Base-Base interactions energy: -930.858 where: short stacking energy: -393.314 Base-Backbone interact. energy: 3.523 local terms energy: -501.711052 where: bonds (distance) C4'-P energy: -104.869 bonds (distance) P-C4' energy: -111.748 flat angles C4'-P-C4' energy: -123.069 flat angles P-C4'-P energy: -66.720 tors. eta vs tors. theta energy: -95.306 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1264.267680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.267680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.798132 (E_RNA) where: Base-Base interactions energy: -823.674 where: short stacking energy: -336.666 Base-Backbone interact. energy: 2.047 local terms energy: -455.171014 where: bonds (distance) C4'-P energy: -105.952 bonds (distance) P-C4' energy: -118.498 flat angles C4'-P-C4' energy: -95.501 flat angles P-C4'-P energy: -57.283 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: 12.530 (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: 234 Temperature: 0.900000 Total energy: -2405.010420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.010420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.198358 (E_RNA) where: Base-Base interactions energy: -1628.266 where: short stacking energy: -710.247 Base-Backbone interact. energy: -3.596 local terms energy: -779.336671 where: bonds (distance) C4'-P energy: -152.884 bonds (distance) P-C4' energy: -133.499 flat angles C4'-P-C4' energy: -161.609 flat angles P-C4'-P energy: -109.294 tors. eta vs tors. theta energy: -222.051 Dist. restrs. and SS energy: 6.188 (S_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: -2357.881962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.881962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.402702 (E_RNA) where: Base-Base interactions energy: -1626.353 where: short stacking energy: -673.467 Base-Backbone interact. energy: 2.080 local terms energy: -735.129630 where: bonds (distance) C4'-P energy: -135.673 bonds (distance) P-C4' energy: -130.169 flat angles C4'-P-C4' energy: -155.205 flat angles P-C4'-P energy: -92.786 tors. eta vs tors. theta energy: -221.297 Dist. restrs. and SS energy: 1.521 (S_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: 234 Temperature: 1.000000 Total energy: -2204.580045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.580045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.631850 (E_RNA) where: Base-Base interactions energy: -1492.140 where: short stacking energy: -629.096 Base-Backbone interact. energy: -3.507 local terms energy: -710.984755 where: bonds (distance) C4'-P energy: -135.360 bonds (distance) P-C4' energy: -122.415 flat angles C4'-P-C4' energy: -154.650 flat angles P-C4'-P energy: -105.877 tors. eta vs tors. theta energy: -192.681 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2062.404879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.404879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.970909 (E_RNA) where: Base-Base interactions energy: -1398.430 where: short stacking energy: -603.302 Base-Backbone interact. energy: -1.413 local terms energy: -664.127713 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -114.044 flat angles C4'-P-C4' energy: -151.685 flat angles P-C4'-P energy: -102.626 tors. eta vs tors. theta energy: -177.232 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1896.408833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.408833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.707941 (E_RNA) where: Base-Base interactions energy: -1261.719 where: short stacking energy: -535.742 Base-Backbone interact. energy: -5.484 local terms energy: -634.505059 where: bonds (distance) C4'-P energy: -127.115 bonds (distance) P-C4' energy: -134.526 flat angles C4'-P-C4' energy: -128.674 flat angles P-C4'-P energy: -85.978 tors. eta vs tors. theta energy: -158.212 Dist. restrs. and SS energy: 5.299 (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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1697.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.914164 (E_RNA) where: Base-Base interactions energy: -1147.339 where: short stacking energy: -516.707 Base-Backbone interact. energy: -2.175 local terms energy: -560.399250 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -116.874 flat angles C4'-P-C4' energy: -121.211 flat angles P-C4'-P energy: -79.536 tors. eta vs tors. theta energy: -131.016 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1654.170719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.170719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.148846 (E_RNA) where: Base-Base interactions energy: -1103.408 where: short stacking energy: -475.928 Base-Backbone interact. energy: 1.151 local terms energy: -554.891352 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -122.396 flat angles C4'-P-C4' energy: -113.069 flat angles P-C4'-P energy: -78.642 tors. eta vs tors. theta energy: -132.031 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1510.605841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.605841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.918603 (E_RNA) where: Base-Base interactions energy: -978.472 where: short stacking energy: -404.419 Base-Backbone interact. energy: -1.400 local terms energy: -536.046075 where: bonds (distance) C4'-P energy: -120.715 bonds (distance) P-C4' energy: -115.505 flat angles C4'-P-C4' energy: -125.859 flat angles P-C4'-P energy: -73.003 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 5.313 (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: 234 Temperature: 1.300000 Total energy: -1357.213654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.213654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.361224 (E_RNA) where: Base-Base interactions energy: -900.536 where: short stacking energy: -389.722 Base-Backbone interact. energy: -0.424 local terms energy: -463.400973 where: bonds (distance) C4'-P energy: -101.909 bonds (distance) P-C4' energy: -114.202 flat angles C4'-P-C4' energy: -115.478 flat angles P-C4'-P energy: -61.794 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 7.148 (S_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: 234 Temperature: 1.350000 Total energy: -1291.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.942418 (E_RNA) where: Base-Base interactions energy: -803.748 where: short stacking energy: -356.644 Base-Backbone interact. energy: 1.548 local terms energy: -502.742726 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -128.649 flat angles C4'-P-C4' energy: -104.922 flat angles P-C4'-P energy: -75.362 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: 13.921 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2429.336068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.336068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.454932 (E_RNA) where: Base-Base interactions energy: -1666.609 where: short stacking energy: -706.283 Base-Backbone interact. energy: -4.600 local terms energy: -763.246079 where: bonds (distance) C4'-P energy: -125.056 bonds (distance) P-C4' energy: -144.101 flat angles C4'-P-C4' energy: -165.917 flat angles P-C4'-P energy: -99.911 tors. eta vs tors. theta energy: -228.261 Dist. restrs. and SS energy: 5.119 (S_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: -2353.065363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.065363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.800662 (E_RNA) where: Base-Base interactions energy: -1635.543 where: short stacking energy: -688.943 Base-Backbone interact. energy: -3.561 local terms energy: -715.695893 where: bonds (distance) C4'-P energy: -125.020 bonds (distance) P-C4' energy: -137.393 flat angles C4'-P-C4' energy: -158.132 flat angles P-C4'-P energy: -77.413 tors. eta vs tors. theta energy: -217.738 Dist. restrs. and SS energy: 1.735 (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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2213.392337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.396525 (E_RNA) where: Base-Base interactions energy: -1504.348 where: short stacking energy: -638.690 Base-Backbone interact. energy: -4.430 local terms energy: -706.618291 where: bonds (distance) C4'-P energy: -122.338 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -148.442 flat angles P-C4'-P energy: -96.647 tors. eta vs tors. theta energy: -200.422 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2062.418490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.418490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.805318 (E_RNA) where: Base-Base interactions energy: -1400.224 where: short stacking energy: -618.873 Base-Backbone interact. energy: -2.057 local terms energy: -662.524420 where: bonds (distance) C4'-P energy: -118.956 bonds (distance) P-C4' energy: -130.589 flat angles C4'-P-C4' energy: -146.327 flat angles P-C4'-P energy: -90.760 tors. eta vs tors. theta energy: -175.892 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1907.925297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.925297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.132274 (E_RNA) where: Base-Base interactions energy: -1287.369 where: short stacking energy: -562.406 Base-Backbone interact. energy: -0.057 local terms energy: -624.705850 where: bonds (distance) C4'-P energy: -120.854 bonds (distance) P-C4' energy: -114.423 flat angles C4'-P-C4' energy: -140.941 flat angles P-C4'-P energy: -89.603 tors. eta vs tors. theta energy: -158.885 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1731.328150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.328150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.495242 (E_RNA) where: Base-Base interactions energy: -1160.246 where: short stacking energy: -490.573 Base-Backbone interact. energy: 2.627 local terms energy: -576.876068 where: bonds (distance) C4'-P energy: -104.968 bonds (distance) P-C4' energy: -128.734 flat angles C4'-P-C4' energy: -120.865 flat angles P-C4'-P energy: -73.857 tors. eta vs tors. theta energy: -148.452 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1625.527684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.527684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.319167 (E_RNA) where: Base-Base interactions energy: -1072.034 where: short stacking energy: -475.642 Base-Backbone interact. energy: -3.447 local terms energy: -560.838081 where: bonds (distance) C4'-P energy: -100.766 bonds (distance) P-C4' energy: -129.983 flat angles C4'-P-C4' energy: -126.286 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -124.418 Dist. restrs. and SS energy: 10.791 (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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1496.214860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.214860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.471097 (E_RNA) where: Base-Base interactions energy: -989.731 where: short stacking energy: -393.111 Base-Backbone interact. energy: 1.811 local terms energy: -511.551272 where: bonds (distance) C4'-P energy: -99.114 bonds (distance) P-C4' energy: -118.530 flat angles C4'-P-C4' energy: -118.113 flat angles P-C4'-P energy: -72.725 tors. eta vs tors. theta energy: -103.069 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1350.761116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.761116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.678911 (E_RNA) where: Base-Base interactions energy: -897.048 where: short stacking energy: -356.754 Base-Backbone interact. energy: 7.913 local terms energy: -476.543197 where: bonds (distance) C4'-P energy: -103.310 bonds (distance) P-C4' energy: -119.972 flat angles C4'-P-C4' energy: -103.636 flat angles P-C4'-P energy: -84.753 tors. eta vs tors. theta energy: -64.873 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1267.370604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.370604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.594008 (E_RNA) where: Base-Base interactions energy: -811.931 where: short stacking energy: -331.550 Base-Backbone interact. energy: -0.083 local terms energy: -469.579934 where: bonds (distance) C4'-P energy: -116.178 bonds (distance) P-C4' energy: -112.964 flat angles C4'-P-C4' energy: -99.712 flat angles P-C4'-P energy: -69.736 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 14.223 (S_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: 236 Temperature: 0.900000 Total energy: -2428.289780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.289780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.758723 (E_RNA) where: Base-Base interactions energy: -1645.280 where: short stacking energy: -725.388 Base-Backbone interact. energy: -4.959 local terms energy: -781.519721 where: bonds (distance) C4'-P energy: -159.746 bonds (distance) P-C4' energy: -132.604 flat angles C4'-P-C4' energy: -149.608 flat angles P-C4'-P energy: -111.107 tors. eta vs tors. theta energy: -228.455 Dist. restrs. and SS energy: 3.469 (S_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: 236 Temperature: 0.950000 Total energy: -2376.570238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.570238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.216421 (E_RNA) where: Base-Base interactions energy: -1619.486 where: short stacking energy: -698.920 Base-Backbone interact. energy: -2.885 local terms energy: -757.845697 where: bonds (distance) C4'-P energy: -126.470 bonds (distance) P-C4' energy: -141.529 flat angles C4'-P-C4' energy: -164.808 flat angles P-C4'-P energy: -107.075 tors. eta vs tors. theta energy: -217.963 Dist. restrs. and SS energy: 3.646 (S_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: 236 Temperature: 1.000000 Total energy: -2219.876208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.876208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.250205 (E_RNA) where: Base-Base interactions energy: -1505.283 where: short stacking energy: -663.103 Base-Backbone interact. energy: -5.092 local terms energy: -710.874945 where: bonds (distance) C4'-P energy: -127.068 bonds (distance) P-C4' energy: -126.200 flat angles C4'-P-C4' energy: -155.587 flat angles P-C4'-P energy: -98.404 tors. eta vs tors. theta energy: -203.616 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2053.602983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.602983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.348325 (E_RNA) where: Base-Base interactions energy: -1369.073 where: short stacking energy: -597.036 Base-Backbone interact. energy: -3.548 local terms energy: -682.727465 where: bonds (distance) C4'-P energy: -133.915 bonds (distance) P-C4' energy: -121.423 flat angles C4'-P-C4' energy: -145.855 flat angles P-C4'-P energy: -98.359 tors. eta vs tors. theta energy: -183.177 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1930.390219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.390219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.495157 (E_RNA) where: Base-Base interactions energy: -1304.657 where: short stacking energy: -533.549 Base-Backbone interact. energy: 3.321 local terms energy: -637.159027 where: bonds (distance) C4'-P energy: -129.725 bonds (distance) P-C4' energy: -109.609 flat angles C4'-P-C4' energy: -138.327 flat angles P-C4'-P energy: -95.895 tors. eta vs tors. theta energy: -163.603 Dist. restrs. and SS energy: 8.105 (S_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: 236 Temperature: 1.150000 Total energy: -1753.745637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.745637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.678268 (E_RNA) where: Base-Base interactions energy: -1149.981 where: short stacking energy: -493.609 Base-Backbone interact. energy: 1.392 local terms energy: -607.089215 where: bonds (distance) C4'-P energy: -132.412 bonds (distance) P-C4' energy: -134.321 flat angles C4'-P-C4' energy: -123.556 flat angles P-C4'-P energy: -75.914 tors. eta vs tors. theta energy: -140.886 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1617.415411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.415411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.736680 (E_RNA) where: Base-Base interactions energy: -1089.092 where: short stacking energy: -453.698 Base-Backbone interact. energy: 0.467 local terms energy: -544.111016 where: bonds (distance) C4'-P energy: -118.590 bonds (distance) P-C4' energy: -105.907 flat angles C4'-P-C4' energy: -124.848 flat angles P-C4'-P energy: -75.096 tors. eta vs tors. theta energy: -119.670 Dist. restrs. and SS energy: 15.321 (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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1506.995096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.995096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.961105 (E_RNA) where: Base-Base interactions energy: -973.716 where: short stacking energy: -437.053 Base-Backbone interact. energy: 3.247 local terms energy: -543.492529 where: bonds (distance) C4'-P energy: -114.165 bonds (distance) P-C4' energy: -119.320 flat angles C4'-P-C4' energy: -127.756 flat angles P-C4'-P energy: -75.183 tors. eta vs tors. theta energy: -107.068 Dist. restrs. and SS energy: 6.966 (S_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: 236 Temperature: 1.300000 Total energy: -1386.634477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.634477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.181652 (E_RNA) where: Base-Base interactions energy: -890.811 where: short stacking energy: -376.646 Base-Backbone interact. energy: -2.038 local terms energy: -510.332236 where: bonds (distance) C4'-P energy: -101.499 bonds (distance) P-C4' energy: -113.011 flat angles C4'-P-C4' energy: -124.558 flat angles P-C4'-P energy: -88.763 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 16.547 (S_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: -1350.455678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.455678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.607076 (E_RNA) where: Base-Base interactions energy: -895.911 where: short stacking energy: -367.037 Base-Backbone interact. energy: 2.058 local terms energy: -468.753319 where: bonds (distance) C4'-P energy: -109.206 bonds (distance) P-C4' energy: -114.477 flat angles C4'-P-C4' energy: -113.560 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 12.151 (S_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: 237 Temperature: 0.900000 Total energy: -2385.656307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.656307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.661957 (E_RNA) where: Base-Base interactions energy: -1633.205 where: short stacking energy: -696.504 Base-Backbone interact. energy: -2.830 local terms energy: -756.627236 where: bonds (distance) C4'-P energy: -137.479 bonds (distance) P-C4' energy: -131.336 flat angles C4'-P-C4' energy: -148.584 flat angles P-C4'-P energy: -110.547 tors. eta vs tors. theta energy: -228.682 Dist. restrs. and SS energy: 7.006 (S_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: 237 Temperature: 0.950000 Total energy: -2339.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.305812 (E_RNA) where: Base-Base interactions energy: -1586.720 where: short stacking energy: -646.144 Base-Backbone interact. energy: -4.028 local terms energy: -750.558478 where: bonds (distance) C4'-P energy: -130.805 bonds (distance) P-C4' energy: -141.379 flat angles C4'-P-C4' energy: -163.207 flat angles P-C4'-P energy: -103.315 tors. eta vs tors. theta energy: -211.852 Dist. restrs. and SS energy: 2.232 (S_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: 237 Temperature: 1.000000 Total energy: -2215.288460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.288460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.890530 (E_RNA) where: Base-Base interactions energy: -1507.241 where: short stacking energy: -633.305 Base-Backbone interact. energy: -3.123 local terms energy: -706.526367 where: bonds (distance) C4'-P energy: -126.631 bonds (distance) P-C4' energy: -129.058 flat angles C4'-P-C4' energy: -153.578 flat angles P-C4'-P energy: -102.097 tors. eta vs tors. theta energy: -195.163 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2048.760343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.760343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.833925 (E_RNA) where: Base-Base interactions energy: -1363.933 where: short stacking energy: -592.694 Base-Backbone interact. energy: -2.944 local terms energy: -683.956834 where: bonds (distance) C4'-P energy: -140.104 bonds (distance) P-C4' energy: -114.047 flat angles C4'-P-C4' energy: -141.032 flat angles P-C4'-P energy: -98.419 tors. eta vs tors. theta energy: -190.354 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1898.634481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.634481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.931695 (E_RNA) where: Base-Base interactions energy: -1290.292 where: short stacking energy: -536.665 Base-Backbone interact. energy: -1.357 local terms energy: -610.282722 where: bonds (distance) C4'-P energy: -131.177 bonds (distance) P-C4' energy: -116.736 flat angles C4'-P-C4' energy: -143.065 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -148.184 Dist. restrs. and SS energy: 3.297 (S_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: 237 Temperature: 1.150000 Total energy: -1763.152620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.414864 (E_RNA) where: Base-Base interactions energy: -1176.856 where: short stacking energy: -503.115 Base-Backbone interact. energy: 1.569 local terms energy: -591.128468 where: bonds (distance) C4'-P energy: -103.172 bonds (distance) P-C4' energy: -101.572 flat angles C4'-P-C4' energy: -148.378 flat angles P-C4'-P energy: -86.458 tors. eta vs tors. theta energy: -151.548 Dist. restrs. and SS energy: 3.262 (S_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: -1570.335549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.335549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.731079 (E_RNA) where: Base-Base interactions energy: -1015.016 where: short stacking energy: -446.308 Base-Backbone interact. energy: -0.123 local terms energy: -567.592654 where: bonds (distance) C4'-P energy: -125.374 bonds (distance) P-C4' energy: -108.956 flat angles C4'-P-C4' energy: -116.688 flat angles P-C4'-P energy: -88.474 tors. eta vs tors. theta energy: -128.100 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1426.154968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.154968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.507181 (E_RNA) where: Base-Base interactions energy: -928.198 where: short stacking energy: -408.773 Base-Backbone interact. energy: 0.949 local terms energy: -508.257361 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -117.297 flat angles C4'-P-C4' energy: -114.745 flat angles P-C4'-P energy: -81.165 tors. eta vs tors. theta energy: -90.036 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1410.385354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.385354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.534542 (E_RNA) where: Base-Base interactions energy: -909.549 where: short stacking energy: -381.950 Base-Backbone interact. energy: 2.610 local terms energy: -508.595837 where: bonds (distance) C4'-P energy: -115.904 bonds (distance) P-C4' energy: -118.898 flat angles C4'-P-C4' energy: -114.687 flat angles P-C4'-P energy: -76.455 tors. eta vs tors. theta energy: -82.652 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1347.340739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.340739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.147461 (E_RNA) where: Base-Base interactions energy: -906.933 where: short stacking energy: -365.935 Base-Backbone interact. energy: 0.132 local terms energy: -450.345821 where: bonds (distance) C4'-P energy: -102.870 bonds (distance) P-C4' energy: -96.095 flat angles C4'-P-C4' energy: -110.338 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 9.807 (S_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: 238 Temperature: 0.900000 Total energy: -2384.392267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.392267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.248006 (E_RNA) where: Base-Base interactions energy: -1621.580 where: short stacking energy: -719.804 Base-Backbone interact. energy: -3.415 local terms energy: -763.252880 where: bonds (distance) C4'-P energy: -143.064 bonds (distance) P-C4' energy: -133.660 flat angles C4'-P-C4' energy: -158.004 flat angles P-C4'-P energy: -106.561 tors. eta vs tors. theta energy: -221.964 Dist. restrs. and SS energy: 3.856 (S_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: 238 Temperature: 0.950000 Total energy: -2316.006362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.006362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.542559 (E_RNA) where: Base-Base interactions energy: -1557.834 where: short stacking energy: -670.334 Base-Backbone interact. energy: -8.739 local terms energy: -752.969800 where: bonds (distance) C4'-P energy: -148.981 bonds (distance) P-C4' energy: -133.190 flat angles C4'-P-C4' energy: -156.809 flat angles P-C4'-P energy: -106.672 tors. eta vs tors. theta energy: -207.317 Dist. restrs. and SS energy: 3.536 (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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2226.214908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.214908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.512091 (E_RNA) where: Base-Base interactions energy: -1512.144 where: short stacking energy: -638.438 Base-Backbone interact. energy: -2.005 local terms energy: -713.362872 where: bonds (distance) C4'-P energy: -123.923 bonds (distance) P-C4' energy: -134.562 flat angles C4'-P-C4' energy: -154.209 flat angles P-C4'-P energy: -97.860 tors. eta vs tors. theta energy: -202.809 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2109.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.794275 (E_RNA) where: Base-Base interactions energy: -1420.591 where: short stacking energy: -642.141 Base-Backbone interact. energy: -0.181 local terms energy: -691.022299 where: bonds (distance) C4'-P energy: -120.451 bonds (distance) P-C4' energy: -133.163 flat angles C4'-P-C4' energy: -156.476 flat angles P-C4'-P energy: -83.462 tors. eta vs tors. theta energy: -197.470 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1905.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.521013 (E_RNA) where: Base-Base interactions energy: -1295.228 where: short stacking energy: -529.327 Base-Backbone interact. energy: 0.038 local terms energy: -615.331134 where: bonds (distance) C4'-P energy: -132.339 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -148.557 flat angles P-C4'-P energy: -77.960 tors. eta vs tors. theta energy: -147.645 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1756.026114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.026114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.307921 (E_RNA) where: Base-Base interactions energy: -1157.806 where: short stacking energy: -501.147 Base-Backbone interact. energy: -1.731 local terms energy: -599.771097 where: bonds (distance) C4'-P energy: -104.930 bonds (distance) P-C4' energy: -126.315 flat angles C4'-P-C4' energy: -136.111 flat angles P-C4'-P energy: -85.675 tors. eta vs tors. theta energy: -146.740 Dist. restrs. and SS energy: 3.282 (S_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: -1582.028955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.028955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.468090 (E_RNA) where: Base-Base interactions energy: -1038.272 where: short stacking energy: -450.397 Base-Backbone interact. energy: 2.621 local terms energy: -559.817252 where: bonds (distance) C4'-P energy: -116.468 bonds (distance) P-C4' energy: -112.705 flat angles C4'-P-C4' energy: -117.561 flat angles P-C4'-P energy: -95.104 tors. eta vs tors. theta energy: -117.979 Dist. restrs. and SS energy: 13.439 (S_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: 238 Temperature: 1.250000 Total energy: -1459.632375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.123839 (E_RNA) where: Base-Base interactions energy: -928.973 where: short stacking energy: -389.960 Base-Backbone interact. energy: 6.194 local terms energy: -547.344893 where: bonds (distance) C4'-P energy: -129.441 bonds (distance) P-C4' energy: -123.690 flat angles C4'-P-C4' energy: -120.971 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1423.153365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.153365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.812175 (E_RNA) where: Base-Base interactions energy: -937.156 where: short stacking energy: -386.732 Base-Backbone interact. energy: -1.302 local terms energy: -494.353974 where: bonds (distance) C4'-P energy: -119.056 bonds (distance) P-C4' energy: -104.364 flat angles C4'-P-C4' energy: -133.655 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: 9.659 (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: 238 Temperature: 1.350000 Total energy: -1291.250983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.016910 (E_RNA) where: Base-Base interactions energy: -868.440 where: short stacking energy: -326.177 Base-Backbone interact. energy: 0.344 local terms energy: -428.920426 where: bonds (distance) C4'-P energy: -105.111 bonds (distance) P-C4' energy: -92.918 flat angles C4'-P-C4' energy: -113.447 flat angles P-C4'-P energy: -60.249 tors. eta vs tors. theta energy: -57.196 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2399.935259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.935259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.852863 (E_RNA) where: Base-Base interactions energy: -1620.817 where: short stacking energy: -691.245 Base-Backbone interact. energy: -2.403 local terms energy: -780.633030 where: bonds (distance) C4'-P energy: -129.679 bonds (distance) P-C4' energy: -152.857 flat angles C4'-P-C4' energy: -162.133 flat angles P-C4'-P energy: -117.347 tors. eta vs tors. theta energy: -218.617 Dist. restrs. and SS energy: 3.918 (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: 239 Temperature: 0.950000 Total energy: -2369.922782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.922782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.987728 (E_RNA) where: Base-Base interactions energy: -1603.945 where: short stacking energy: -688.565 Base-Backbone interact. energy: -7.146 local terms energy: -762.896057 where: bonds (distance) C4'-P energy: -144.111 bonds (distance) P-C4' energy: -135.522 flat angles C4'-P-C4' energy: -148.835 flat angles P-C4'-P energy: -111.792 tors. eta vs tors. theta energy: -222.635 Dist. restrs. and SS energy: 4.065 (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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2225.688697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.688697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.212192 (E_RNA) where: Base-Base interactions energy: -1503.349 where: short stacking energy: -654.303 Base-Backbone interact. energy: -2.024 local terms energy: -721.839276 where: bonds (distance) C4'-P energy: -133.715 bonds (distance) P-C4' energy: -128.626 flat angles C4'-P-C4' energy: -146.334 flat angles P-C4'-P energy: -109.169 tors. eta vs tors. theta energy: -203.994 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2059.989701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.989701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.083735 (E_RNA) where: Base-Base interactions energy: -1385.171 where: short stacking energy: -611.513 Base-Backbone interact. energy: -3.691 local terms energy: -674.221917 where: bonds (distance) C4'-P energy: -117.435 bonds (distance) P-C4' energy: -136.261 flat angles C4'-P-C4' energy: -150.832 flat angles P-C4'-P energy: -88.366 tors. eta vs tors. theta energy: -181.328 Dist. restrs. and SS energy: 3.094 (S_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: 239 Temperature: 1.100000 Total energy: -1877.662230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.662230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.450272 (E_RNA) where: Base-Base interactions energy: -1248.956 where: short stacking energy: -519.204 Base-Backbone interact. energy: -2.510 local terms energy: -627.984021 where: bonds (distance) C4'-P energy: -114.357 bonds (distance) P-C4' energy: -137.864 flat angles C4'-P-C4' energy: -138.428 flat angles P-C4'-P energy: -94.022 tors. eta vs tors. theta energy: -143.313 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1782.579211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.579211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.959028 (E_RNA) where: Base-Base interactions energy: -1157.127 where: short stacking energy: -503.582 Base-Backbone interact. energy: 1.099 local terms energy: -630.930912 where: bonds (distance) C4'-P energy: -114.664 bonds (distance) P-C4' energy: -127.835 flat angles C4'-P-C4' energy: -129.422 flat angles P-C4'-P energy: -92.734 tors. eta vs tors. theta energy: -166.277 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1532.913882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.913882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.967412 (E_RNA) where: Base-Base interactions energy: -986.937 where: short stacking energy: -431.500 Base-Backbone interact. energy: -1.413 local terms energy: -556.616564 where: bonds (distance) C4'-P energy: -120.188 bonds (distance) P-C4' energy: -115.574 flat angles C4'-P-C4' energy: -143.810 flat angles P-C4'-P energy: -70.891 tors. eta vs tors. theta energy: -106.153 Dist. restrs. and SS energy: 12.054 (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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1477.599984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.599984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.920486 (E_RNA) where: Base-Base interactions energy: -954.283 where: short stacking energy: -421.725 Base-Backbone interact. energy: -3.259 local terms energy: -531.378865 where: bonds (distance) C4'-P energy: -122.497 bonds (distance) P-C4' energy: -109.567 flat angles C4'-P-C4' energy: -111.380 flat angles P-C4'-P energy: -80.287 tors. eta vs tors. theta energy: -107.648 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1470.995650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.995650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.121435 (E_RNA) where: Base-Base interactions energy: -997.068 where: short stacking energy: -413.189 Base-Backbone interact. energy: 2.757 local terms energy: -480.810838 where: bonds (distance) C4'-P energy: -97.530 bonds (distance) P-C4' energy: -111.677 flat angles C4'-P-C4' energy: -113.087 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: 4.126 (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: 239 Temperature: 1.350000 Total energy: -1324.443037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.443037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.229189 (E_RNA) where: Base-Base interactions energy: -895.106 where: short stacking energy: -342.606 Base-Backbone interact. energy: -0.832 local terms energy: -433.290307 where: bonds (distance) C4'-P energy: -120.270 bonds (distance) P-C4' energy: -112.834 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 4.786 (S_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: 240 Temperature: 0.900000 Total energy: -2410.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.993921 (E_RNA) where: Base-Base interactions energy: -1636.109 where: short stacking energy: -716.541 Base-Backbone interact. energy: -3.685 local terms energy: -775.200511 where: bonds (distance) C4'-P energy: -143.141 bonds (distance) P-C4' energy: -140.771 flat angles C4'-P-C4' energy: -169.210 flat angles P-C4'-P energy: -98.292 tors. eta vs tors. theta energy: -223.787 Dist. restrs. and SS energy: 4.256 (S_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: 240 Temperature: 0.950000 Total energy: -2369.100544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.100544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.552157 (E_RNA) where: Base-Base interactions energy: -1600.293 where: short stacking energy: -662.598 Base-Backbone interact. energy: -4.496 local terms energy: -768.763057 where: bonds (distance) C4'-P energy: -138.805 bonds (distance) P-C4' energy: -145.274 flat angles C4'-P-C4' energy: -159.413 flat angles P-C4'-P energy: -107.462 tors. eta vs tors. theta energy: -217.808 Dist. restrs. and SS energy: 4.452 (S_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: 240 Temperature: 1.000000 Total energy: -2206.568885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.568885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.475956 (E_RNA) where: Base-Base interactions energy: -1512.088 where: short stacking energy: -644.431 Base-Backbone interact. energy: -1.764 local terms energy: -694.623917 where: bonds (distance) C4'-P energy: -114.700 bonds (distance) P-C4' energy: -123.506 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -106.936 tors. eta vs tors. theta energy: -195.334 Dist. restrs. and SS energy: 1.907 (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: 240 Temperature: 1.050000 Total energy: -2088.194025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.194025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.333848 (E_RNA) where: Base-Base interactions energy: -1396.815 where: short stacking energy: -612.049 Base-Backbone interact. energy: 0.467 local terms energy: -697.985032 where: bonds (distance) C4'-P energy: -127.730 bonds (distance) P-C4' energy: -141.300 flat angles C4'-P-C4' energy: -152.475 flat angles P-C4'-P energy: -89.323 tors. eta vs tors. theta energy: -187.157 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1931.770396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.770396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.200745 (E_RNA) where: Base-Base interactions energy: -1295.473 where: short stacking energy: -582.991 Base-Backbone interact. energy: -5.452 local terms energy: -633.276282 where: bonds (distance) C4'-P energy: -104.619 bonds (distance) P-C4' energy: -124.005 flat angles C4'-P-C4' energy: -156.633 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -169.437 Dist. restrs. and SS energy: 2.430 (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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1791.934896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.934896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.303713 (E_RNA) where: Base-Base interactions energy: -1171.751 where: short stacking energy: -509.822 Base-Backbone interact. energy: -3.206 local terms energy: -623.346417 where: bonds (distance) C4'-P energy: -107.094 bonds (distance) P-C4' energy: -134.043 flat angles C4'-P-C4' energy: -135.081 flat angles P-C4'-P energy: -107.649 tors. eta vs tors. theta energy: -139.479 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1540.513184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.513184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.273859 (E_RNA) where: Base-Base interactions energy: -984.081 where: short stacking energy: -428.124 Base-Backbone interact. energy: -1.476 local terms energy: -563.716523 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -135.044 flat angles C4'-P-C4' energy: -121.682 flat angles P-C4'-P energy: -73.167 tors. eta vs tors. theta energy: -121.216 Dist. restrs. and SS energy: 8.761 (S_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: 240 Temperature: 1.250000 Total energy: -1477.703738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.703738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.375209 (E_RNA) where: Base-Base interactions energy: -958.418 where: short stacking energy: -406.459 Base-Backbone interact. energy: -0.949 local terms energy: -529.008423 where: bonds (distance) C4'-P energy: -113.078 bonds (distance) P-C4' energy: -121.342 flat angles C4'-P-C4' energy: -113.635 flat angles P-C4'-P energy: -84.719 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: 10.671 (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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1504.731938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.731938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.110895 (E_RNA) where: Base-Base interactions energy: -978.348 where: short stacking energy: -419.669 Base-Backbone interact. energy: 1.899 local terms energy: -531.661361 where: bonds (distance) C4'-P energy: -94.416 bonds (distance) P-C4' energy: -134.995 flat angles C4'-P-C4' energy: -118.646 flat angles P-C4'-P energy: -79.243 tors. eta vs tors. theta energy: -104.362 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1249.828118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.828118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.469174 (E_RNA) where: Base-Base interactions energy: -831.262 where: short stacking energy: -327.033 Base-Backbone interact. energy: -2.203 local terms energy: -426.003945 where: bonds (distance) C4'-P energy: -86.214 bonds (distance) P-C4' energy: -100.046 flat angles C4'-P-C4' energy: -118.935 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -61.991 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2397.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.877265 (E_RNA) where: Base-Base interactions energy: -1626.685 where: short stacking energy: -705.234 Base-Backbone interact. energy: -3.222 local terms energy: -771.969831 where: bonds (distance) C4'-P energy: -137.596 bonds (distance) P-C4' energy: -146.881 flat angles C4'-P-C4' energy: -151.837 flat angles P-C4'-P energy: -119.077 tors. eta vs tors. theta energy: -216.578 Dist. restrs. and SS energy: 4.623 (S_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: 241 Temperature: 0.950000 Total energy: -2377.357735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.357735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.267519 (E_RNA) where: Base-Base interactions energy: -1623.865 where: short stacking energy: -684.184 Base-Backbone interact. energy: -9.711 local terms energy: -746.691846 where: bonds (distance) C4'-P energy: -145.309 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -159.093 flat angles P-C4'-P energy: -97.432 tors. eta vs tors. theta energy: -215.149 Dist. restrs. and SS energy: 2.910 (S_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: 241 Temperature: 1.000000 Total energy: -2144.800449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.800449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.922365 (E_RNA) where: Base-Base interactions energy: -1436.932 where: short stacking energy: -622.008 Base-Backbone interact. energy: -3.896 local terms energy: -706.094376 where: bonds (distance) C4'-P energy: -129.472 bonds (distance) P-C4' energy: -129.368 flat angles C4'-P-C4' energy: -157.289 flat angles P-C4'-P energy: -110.976 tors. eta vs tors. theta energy: -178.990 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2112.679239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.679239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.239387 (E_RNA) where: Base-Base interactions energy: -1425.632 where: short stacking energy: -631.131 Base-Backbone interact. energy: -2.964 local terms energy: -688.643326 where: bonds (distance) C4'-P energy: -127.166 bonds (distance) P-C4' energy: -115.775 flat angles C4'-P-C4' energy: -150.560 flat angles P-C4'-P energy: -102.275 tors. eta vs tors. theta energy: -192.867 Dist. restrs. and SS energy: 4.560 (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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1934.694988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.694988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.456831 (E_RNA) where: Base-Base interactions energy: -1302.938 where: short stacking energy: -562.591 Base-Backbone interact. energy: -0.973 local terms energy: -633.546095 where: bonds (distance) C4'-P energy: -123.751 bonds (distance) P-C4' energy: -111.814 flat angles C4'-P-C4' energy: -132.465 flat angles P-C4'-P energy: -102.773 tors. eta vs tors. theta energy: -162.743 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1786.131362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.131362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.086910 (E_RNA) where: Base-Base interactions energy: -1148.951 where: short stacking energy: -505.255 Base-Backbone interact. energy: -1.591 local terms energy: -639.544508 where: bonds (distance) C4'-P energy: -123.798 bonds (distance) P-C4' energy: -121.473 flat angles C4'-P-C4' energy: -129.780 flat angles P-C4'-P energy: -101.887 tors. eta vs tors. theta energy: -162.607 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1571.702793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.702793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.558611 (E_RNA) where: Base-Base interactions energy: -1018.590 where: short stacking energy: -439.933 Base-Backbone interact. energy: -3.583 local terms energy: -554.385778 where: bonds (distance) C4'-P energy: -126.068 bonds (distance) P-C4' energy: -110.959 flat angles C4'-P-C4' energy: -125.664 flat angles P-C4'-P energy: -77.936 tors. eta vs tors. theta energy: -113.760 Dist. restrs. and SS energy: 4.856 (S_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: 241 Temperature: 1.250000 Total energy: -1468.403445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.403445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.154088 (E_RNA) where: Base-Base interactions energy: -991.594 where: short stacking energy: -427.502 Base-Backbone interact. energy: 2.628 local terms energy: -504.188194 where: bonds (distance) C4'-P energy: -89.947 bonds (distance) P-C4' energy: -115.118 flat angles C4'-P-C4' energy: -119.728 flat angles P-C4'-P energy: -70.601 tors. eta vs tors. theta energy: -108.795 Dist. restrs. and SS energy: 24.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1480.719192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.719192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.816600 (E_RNA) where: Base-Base interactions energy: -978.126 where: short stacking energy: -429.854 Base-Backbone interact. energy: 3.216 local terms energy: -509.906231 where: bonds (distance) C4'-P energy: -110.018 bonds (distance) P-C4' energy: -101.634 flat angles C4'-P-C4' energy: -122.609 flat angles P-C4'-P energy: -68.015 tors. eta vs tors. theta energy: -107.631 Dist. restrs. and SS energy: 4.097 (S_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: -1294.510434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.510434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.379659 (E_RNA) where: Base-Base interactions energy: -862.438 where: short stacking energy: -361.330 Base-Backbone interact. energy: 4.552 local terms energy: -446.493840 where: bonds (distance) C4'-P energy: -85.866 bonds (distance) P-C4' energy: -112.474 flat angles C4'-P-C4' energy: -108.262 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -73.902 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2405.747820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.747820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.039686 (E_RNA) where: Base-Base interactions energy: -1660.790 where: short stacking energy: -742.322 Base-Backbone interact. energy: -1.904 local terms energy: -752.346294 where: bonds (distance) C4'-P energy: -123.900 bonds (distance) P-C4' energy: -134.011 flat angles C4'-P-C4' energy: -154.219 flat angles P-C4'-P energy: -104.868 tors. eta vs tors. theta energy: -235.349 Dist. restrs. and SS energy: 9.292 (S_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: 242 Temperature: 0.950000 Total energy: -2347.617003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.617003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.540617 (E_RNA) where: Base-Base interactions energy: -1598.725 where: short stacking energy: -672.336 Base-Backbone interact. energy: -5.466 local terms energy: -745.350075 where: bonds (distance) C4'-P energy: -137.995 bonds (distance) P-C4' energy: -140.409 flat angles C4'-P-C4' energy: -158.511 flat angles P-C4'-P energy: -99.214 tors. eta vs tors. theta energy: -209.222 Dist. restrs. and SS energy: 1.924 (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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2161.064605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.064605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.194267 (E_RNA) where: Base-Base interactions energy: -1436.838 where: short stacking energy: -633.656 Base-Backbone interact. energy: 0.340 local terms energy: -726.696442 where: bonds (distance) C4'-P energy: -135.808 bonds (distance) P-C4' energy: -138.162 flat angles C4'-P-C4' energy: -158.131 flat angles P-C4'-P energy: -101.425 tors. eta vs tors. theta energy: -193.169 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2096.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.223222 (E_RNA) where: Base-Base interactions energy: -1417.294 where: short stacking energy: -635.473 Base-Backbone interact. energy: -5.737 local terms energy: -677.192016 where: bonds (distance) C4'-P energy: -125.875 bonds (distance) P-C4' energy: -124.483 flat angles C4'-P-C4' energy: -147.361 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -189.656 Dist. restrs. and SS energy: 4.012 (S_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: -1836.842952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.842952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.984938 (E_RNA) where: Base-Base interactions energy: -1203.520 where: short stacking energy: -508.765 Base-Backbone interact. energy: -2.075 local terms energy: -635.389259 where: bonds (distance) C4'-P energy: -135.686 bonds (distance) P-C4' energy: -126.921 flat angles C4'-P-C4' energy: -131.411 flat angles P-C4'-P energy: -85.533 tors. eta vs tors. theta energy: -155.838 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1837.262271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.262271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.532325 (E_RNA) where: Base-Base interactions energy: -1217.318 where: short stacking energy: -527.572 Base-Backbone interact. energy: 2.419 local terms energy: -626.632470 where: bonds (distance) C4'-P energy: -119.637 bonds (distance) P-C4' energy: -127.931 flat angles C4'-P-C4' energy: -148.363 flat angles P-C4'-P energy: -91.752 tors. eta vs tors. theta energy: -138.950 Dist. restrs. and SS energy: 4.270 (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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1609.900062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.900062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.759600 (E_RNA) where: Base-Base interactions energy: -1035.580 where: short stacking energy: -459.479 Base-Backbone interact. energy: -1.919 local terms energy: -580.260364 where: bonds (distance) C4'-P energy: -109.261 bonds (distance) P-C4' energy: -135.183 flat angles C4'-P-C4' energy: -140.781 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -122.378 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1439.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.246261 (E_RNA) where: Base-Base interactions energy: -917.176 where: short stacking energy: -416.010 Base-Backbone interact. energy: -2.253 local terms energy: -543.816822 where: bonds (distance) C4'-P energy: -111.784 bonds (distance) P-C4' energy: -119.045 flat angles C4'-P-C4' energy: -126.659 flat angles P-C4'-P energy: -75.825 tors. eta vs tors. theta energy: -110.504 Dist. restrs. and SS energy: 23.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1460.265840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.597625 (E_RNA) where: Base-Base interactions energy: -944.106 where: short stacking energy: -418.190 Base-Backbone interact. energy: -0.808 local terms energy: -517.683897 where: bonds (distance) C4'-P energy: -101.325 bonds (distance) P-C4' energy: -124.016 flat angles C4'-P-C4' energy: -116.393 flat angles P-C4'-P energy: -75.309 tors. eta vs tors. theta energy: -100.642 Dist. restrs. and SS energy: 2.332 (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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1266.957413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.957413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.312740 (E_RNA) where: Base-Base interactions energy: -803.256 where: short stacking energy: -320.325 Base-Backbone interact. energy: -1.595 local terms energy: -471.461667 where: bonds (distance) C4'-P energy: -107.669 bonds (distance) P-C4' energy: -119.639 flat angles C4'-P-C4' energy: -126.311 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -60.326 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: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2428.112987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.112987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.273234 (E_RNA) where: Base-Base interactions energy: -1667.194 where: short stacking energy: -717.619 Base-Backbone interact. energy: -2.519 local terms energy: -765.560236 where: bonds (distance) C4'-P energy: -128.476 bonds (distance) P-C4' energy: -136.135 flat angles C4'-P-C4' energy: -163.683 flat angles P-C4'-P energy: -108.574 tors. eta vs tors. theta energy: -228.692 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2403.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.057353 (E_RNA) where: Base-Base interactions energy: -1665.159 where: short stacking energy: -681.495 Base-Backbone interact. energy: -5.937 local terms energy: -734.961180 where: bonds (distance) C4'-P energy: -131.842 bonds (distance) P-C4' energy: -127.819 flat angles C4'-P-C4' energy: -159.177 flat angles P-C4'-P energy: -101.193 tors. eta vs tors. theta energy: -214.930 Dist. restrs. and SS energy: 2.773 (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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2196.255013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.255013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.895116 (E_RNA) where: Base-Base interactions energy: -1506.922 where: short stacking energy: -639.833 Base-Backbone interact. energy: -2.510 local terms energy: -688.462891 where: bonds (distance) C4'-P energy: -122.778 bonds (distance) P-C4' energy: -141.654 flat angles C4'-P-C4' energy: -154.935 flat angles P-C4'-P energy: -82.125 tors. eta vs tors. theta energy: -186.971 Dist. restrs. and SS energy: 1.640 (S_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: -2092.671051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.671051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.745293 (E_RNA) where: Base-Base interactions energy: -1407.297 where: short stacking energy: -591.495 Base-Backbone interact. energy: -1.838 local terms energy: -685.610594 where: bonds (distance) C4'-P energy: -136.054 bonds (distance) P-C4' energy: -134.831 flat angles C4'-P-C4' energy: -148.780 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -173.479 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1829.366324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.366324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.496382 (E_RNA) where: Base-Base interactions energy: -1232.276 where: short stacking energy: -509.172 Base-Backbone interact. energy: -2.338 local terms energy: -596.881938 where: bonds (distance) C4'-P energy: -114.217 bonds (distance) P-C4' energy: -125.553 flat angles C4'-P-C4' energy: -129.464 flat angles P-C4'-P energy: -85.286 tors. eta vs tors. theta energy: -142.362 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1859.851669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.851669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.511319 (E_RNA) where: Base-Base interactions energy: -1245.775 where: short stacking energy: -496.443 Base-Backbone interact. energy: -7.766 local terms energy: -609.970146 where: bonds (distance) C4'-P energy: -131.856 bonds (distance) P-C4' energy: -107.692 flat angles C4'-P-C4' energy: -131.119 flat angles P-C4'-P energy: -87.102 tors. eta vs tors. theta energy: -152.201 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1563.555589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.555589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.715934 (E_RNA) where: Base-Base interactions energy: -1012.244 where: short stacking energy: -461.164 Base-Backbone interact. energy: 2.457 local terms energy: -561.928479 where: bonds (distance) C4'-P energy: -120.835 bonds (distance) P-C4' energy: -117.230 flat angles C4'-P-C4' energy: -122.949 flat angles P-C4'-P energy: -76.926 tors. eta vs tors. theta energy: -123.988 Dist. restrs. and SS energy: 8.160 (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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1458.058207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.058207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.969588 (E_RNA) where: Base-Base interactions energy: -936.293 where: short stacking energy: -413.956 Base-Backbone interact. energy: -3.961 local terms energy: -538.715878 where: bonds (distance) C4'-P energy: -115.384 bonds (distance) P-C4' energy: -120.926 flat angles C4'-P-C4' energy: -122.022 flat angles P-C4'-P energy: -71.496 tors. eta vs tors. theta energy: -108.888 Dist. restrs. and SS energy: 20.911 (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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1413.158710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.158710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.790126 (E_RNA) where: Base-Base interactions energy: -927.563 where: short stacking energy: -396.304 Base-Backbone interact. energy: 8.832 local terms energy: -500.059890 where: bonds (distance) C4'-P energy: -113.224 bonds (distance) P-C4' energy: -116.943 flat angles C4'-P-C4' energy: -123.015 flat angles P-C4'-P energy: -66.130 tors. eta vs tors. theta energy: -80.748 Dist. restrs. and SS energy: 5.631 (S_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: -1252.023965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.023965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.386208 (E_RNA) where: Base-Base interactions energy: -836.121 where: short stacking energy: -364.614 Base-Backbone interact. energy: -1.841 local terms energy: -439.423519 where: bonds (distance) C4'-P energy: -110.605 bonds (distance) P-C4' energy: -104.531 flat angles C4'-P-C4' energy: -95.771 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 25.362 (S_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: 244 Temperature: 0.900000 Total energy: -2400.791002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.791002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.888767 (E_RNA) where: Base-Base interactions energy: -1648.228 where: short stacking energy: -716.360 Base-Backbone interact. energy: 2.376 local terms energy: -763.036722 where: bonds (distance) C4'-P energy: -128.783 bonds (distance) P-C4' energy: -147.672 flat angles C4'-P-C4' energy: -151.737 flat angles P-C4'-P energy: -109.142 tors. eta vs tors. theta energy: -225.703 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2368.764756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.764756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.034154 (E_RNA) where: Base-Base interactions energy: -1645.444 where: short stacking energy: -705.454 Base-Backbone interact. energy: -4.437 local terms energy: -721.152897 where: bonds (distance) C4'-P energy: -132.690 bonds (distance) P-C4' energy: -131.204 flat angles C4'-P-C4' energy: -151.586 flat angles P-C4'-P energy: -93.569 tors. eta vs tors. theta energy: -212.105 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2192.164394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.164394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.693564 (E_RNA) where: Base-Base interactions energy: -1496.959 where: short stacking energy: -620.582 Base-Backbone interact. energy: -3.757 local terms energy: -692.977173 where: bonds (distance) C4'-P energy: -124.215 bonds (distance) P-C4' energy: -125.944 flat angles C4'-P-C4' energy: -150.523 flat angles P-C4'-P energy: -105.390 tors. eta vs tors. theta energy: -186.905 Dist. restrs. and SS energy: 1.529 (S_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: 244 Temperature: 1.050000 Total energy: -2106.292370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.292370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.056059 (E_RNA) where: Base-Base interactions energy: -1411.782 where: short stacking energy: -632.415 Base-Backbone interact. energy: 0.723 local terms energy: -696.997123 where: bonds (distance) C4'-P energy: -127.736 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -132.663 flat angles P-C4'-P energy: -96.186 tors. eta vs tors. theta energy: -206.613 Dist. restrs. and SS energy: 1.764 (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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1864.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.447940 (E_RNA) where: Base-Base interactions energy: -1205.871 where: short stacking energy: -511.059 Base-Backbone interact. energy: -0.842 local terms energy: -659.734977 where: bonds (distance) C4'-P energy: -130.817 bonds (distance) P-C4' energy: -139.315 flat angles C4'-P-C4' energy: -151.173 flat angles P-C4'-P energy: -95.650 tors. eta vs tors. theta energy: -142.781 Dist. restrs. and SS energy: 1.957 (S_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: 244 Temperature: 1.150000 Total energy: -1836.645708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.645708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.932655 (E_RNA) where: Base-Base interactions energy: -1225.323 where: short stacking energy: -527.088 Base-Backbone interact. energy: -0.945 local terms energy: -614.664441 where: bonds (distance) C4'-P energy: -137.527 bonds (distance) P-C4' energy: -122.531 flat angles C4'-P-C4' energy: -134.824 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -149.761 Dist. restrs. and SS energy: 4.287 (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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1492.746676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.746676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.834674 (E_RNA) where: Base-Base interactions energy: -956.652 where: short stacking energy: -411.545 Base-Backbone interact. energy: -0.820 local terms energy: -552.362349 where: bonds (distance) C4'-P energy: -97.863 bonds (distance) P-C4' energy: -129.367 flat angles C4'-P-C4' energy: -126.273 flat angles P-C4'-P energy: -87.320 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: 17.088 (S_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: 244 Temperature: 1.250000 Total energy: -1514.592974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.592974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.561049 (E_RNA) where: Base-Base interactions energy: -1003.212 where: short stacking energy: -427.603 Base-Backbone interact. energy: -1.216 local terms energy: -515.133534 where: bonds (distance) C4'-P energy: -109.825 bonds (distance) P-C4' energy: -126.765 flat angles C4'-P-C4' energy: -111.660 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1419.723195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.723195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.223602 (E_RNA) where: Base-Base interactions energy: -907.356 where: short stacking energy: -378.441 Base-Backbone interact. energy: 0.551 local terms energy: -515.418996 where: bonds (distance) C4'-P energy: -114.281 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -124.729 flat angles P-C4'-P energy: -67.033 tors. eta vs tors. theta energy: -103.502 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1178.437730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.437730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.496541 (E_RNA) where: Base-Base interactions energy: -800.562 where: short stacking energy: -328.174 Base-Backbone interact. energy: 7.086 local terms energy: -409.020428 where: bonds (distance) C4'-P energy: -111.500 bonds (distance) P-C4' energy: -114.519 flat angles C4'-P-C4' energy: -92.863 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 24.059 (S_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: 245 Temperature: 0.900000 Total energy: -2424.516749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.516749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.743320 (E_RNA) where: Base-Base interactions energy: -1656.827 where: short stacking energy: -745.468 Base-Backbone interact. energy: -1.291 local terms energy: -776.625754 where: bonds (distance) C4'-P energy: -134.849 bonds (distance) P-C4' energy: -137.738 flat angles C4'-P-C4' energy: -164.312 flat angles P-C4'-P energy: -106.585 tors. eta vs tors. theta energy: -233.141 Dist. restrs. and SS energy: 10.227 (S_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: 245 Temperature: 0.950000 Total energy: -2360.022385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.022385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.427956 (E_RNA) where: Base-Base interactions energy: -1652.738 where: short stacking energy: -682.863 Base-Backbone interact. energy: -2.458 local terms energy: -707.231659 where: bonds (distance) C4'-P energy: -124.265 bonds (distance) P-C4' energy: -125.347 flat angles C4'-P-C4' energy: -152.953 flat angles P-C4'-P energy: -84.698 tors. eta vs tors. theta energy: -219.968 Dist. restrs. and SS energy: 2.406 (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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2155.862483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.862483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.583798 (E_RNA) where: Base-Base interactions energy: -1461.954 where: short stacking energy: -646.935 Base-Backbone interact. energy: -4.786 local terms energy: -692.844258 where: bonds (distance) C4'-P energy: -118.529 bonds (distance) P-C4' energy: -124.308 flat angles C4'-P-C4' energy: -156.134 flat angles P-C4'-P energy: -99.133 tors. eta vs tors. theta energy: -194.741 Dist. restrs. and SS energy: 3.721 (S_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: 245 Temperature: 1.050000 Total energy: -2073.755854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.755854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.280704 (E_RNA) where: Base-Base interactions energy: -1379.271 where: short stacking energy: -637.757 Base-Backbone interact. energy: -0.284 local terms energy: -697.726091 where: bonds (distance) C4'-P energy: -122.832 bonds (distance) P-C4' energy: -128.246 flat angles C4'-P-C4' energy: -146.368 flat angles P-C4'-P energy: -104.960 tors. eta vs tors. theta energy: -195.320 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1866.346702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.346702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.361886 (E_RNA) where: Base-Base interactions energy: -1238.633 where: short stacking energy: -543.964 Base-Backbone interact. energy: 2.720 local terms energy: -636.449056 where: bonds (distance) C4'-P energy: -126.229 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -126.302 flat angles P-C4'-P energy: -91.510 tors. eta vs tors. theta energy: -156.045 Dist. restrs. and SS energy: 6.015 (S_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: 245 Temperature: 1.150000 Total energy: -1858.664202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.664202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.245347 (E_RNA) where: Base-Base interactions energy: -1265.693 where: short stacking energy: -543.000 Base-Backbone interact. energy: 0.364 local terms energy: -598.915951 where: bonds (distance) C4'-P energy: -124.759 bonds (distance) P-C4' energy: -108.409 flat angles C4'-P-C4' energy: -123.974 flat angles P-C4'-P energy: -88.136 tors. eta vs tors. theta energy: -153.638 Dist. restrs. and SS energy: 5.581 (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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1467.523604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.523604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.602951 (E_RNA) where: Base-Base interactions energy: -974.537 where: short stacking energy: -424.807 Base-Backbone interact. energy: 3.956 local terms energy: -509.022304 where: bonds (distance) C4'-P energy: -103.465 bonds (distance) P-C4' energy: -131.326 flat angles C4'-P-C4' energy: -121.111 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -95.997 Dist. restrs. and SS energy: 12.079 (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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1493.184512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.184512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.760475 (E_RNA) where: Base-Base interactions energy: -957.425 where: short stacking energy: -412.334 Base-Backbone interact. energy: -1.107 local terms energy: -543.228322 where: bonds (distance) C4'-P energy: -117.178 bonds (distance) P-C4' energy: -130.624 flat angles C4'-P-C4' energy: -121.725 flat angles P-C4'-P energy: -77.595 tors. eta vs tors. theta energy: -96.106 Dist. restrs. and SS energy: 8.576 (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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1422.212079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.212079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.078854 (E_RNA) where: Base-Base interactions energy: -942.862 where: short stacking energy: -407.604 Base-Backbone interact. energy: -2.073 local terms energy: -482.143627 where: bonds (distance) C4'-P energy: -91.623 bonds (distance) P-C4' energy: -118.471 flat angles C4'-P-C4' energy: -114.963 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -105.089 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1247.529911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.529911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.390434 (E_RNA) where: Base-Base interactions energy: -823.374 where: short stacking energy: -332.337 Base-Backbone interact. energy: -2.599 local terms energy: -436.416791 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -115.783 flat angles C4'-P-C4' energy: -98.232 flat angles P-C4'-P energy: -61.167 tors. eta vs tors. theta energy: -52.076 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2477.500791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.500791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.925264 (E_RNA) where: Base-Base interactions energy: -1692.803 where: short stacking energy: -748.182 Base-Backbone interact. energy: -3.988 local terms energy: -788.133601 where: bonds (distance) C4'-P energy: -141.050 bonds (distance) P-C4' energy: -140.372 flat angles C4'-P-C4' energy: -168.397 flat angles P-C4'-P energy: -102.672 tors. eta vs tors. theta energy: -235.642 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2348.059897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.059897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.354729 (E_RNA) where: Base-Base interactions energy: -1596.423 where: short stacking energy: -663.048 Base-Backbone interact. energy: -6.071 local terms energy: -750.860861 where: bonds (distance) C4'-P energy: -144.336 bonds (distance) P-C4' energy: -142.750 flat angles C4'-P-C4' energy: -160.443 flat angles P-C4'-P energy: -93.550 tors. eta vs tors. theta energy: -209.782 Dist. restrs. and SS energy: 5.295 (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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2168.136954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.136954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.220356 (E_RNA) where: Base-Base interactions energy: -1447.836 where: short stacking energy: -629.585 Base-Backbone interact. energy: -0.987 local terms energy: -725.397822 where: bonds (distance) C4'-P energy: -149.851 bonds (distance) P-C4' energy: -131.384 flat angles C4'-P-C4' energy: -144.833 flat angles P-C4'-P energy: -107.716 tors. eta vs tors. theta energy: -191.614 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2060.815683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.815683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.762522 (E_RNA) where: Base-Base interactions energy: -1367.008 where: short stacking energy: -596.850 Base-Backbone interact. energy: -0.680 local terms energy: -695.074222 where: bonds (distance) C4'-P energy: -143.565 bonds (distance) P-C4' energy: -127.331 flat angles C4'-P-C4' energy: -147.215 flat angles P-C4'-P energy: -91.723 tors. eta vs tors. theta energy: -185.242 Dist. restrs. and SS energy: 1.947 (S_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: 246 Temperature: 1.100000 Total energy: -1961.695732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.695732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.967581 (E_RNA) where: Base-Base interactions energy: -1338.582 where: short stacking energy: -549.506 Base-Backbone interact. energy: 2.065 local terms energy: -627.450690 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -132.863 flat angles C4'-P-C4' energy: -128.587 flat angles P-C4'-P energy: -78.661 tors. eta vs tors. theta energy: -156.618 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1832.670106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.670106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.105839 (E_RNA) where: Base-Base interactions energy: -1216.029 where: short stacking energy: -521.105 Base-Backbone interact. energy: -1.655 local terms energy: -617.421412 where: bonds (distance) C4'-P energy: -127.877 bonds (distance) P-C4' energy: -120.272 flat angles C4'-P-C4' energy: -142.625 flat angles P-C4'-P energy: -72.310 tors. eta vs tors. theta energy: -154.337 Dist. restrs. and SS energy: 2.436 (S_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: -1470.190843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.190843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.426280 (E_RNA) where: Base-Base interactions energy: -942.721 where: short stacking energy: -386.192 Base-Backbone interact. energy: -2.314 local terms energy: -537.390924 where: bonds (distance) C4'-P energy: -135.921 bonds (distance) P-C4' energy: -128.473 flat angles C4'-P-C4' energy: -124.486 flat angles P-C4'-P energy: -74.732 tors. eta vs tors. theta energy: -73.778 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1537.657187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.657187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.456252 (E_RNA) where: Base-Base interactions energy: -1008.286 where: short stacking energy: -428.244 Base-Backbone interact. energy: -1.185 local terms energy: -531.984809 where: bonds (distance) C4'-P energy: -120.527 bonds (distance) P-C4' energy: -135.944 flat angles C4'-P-C4' energy: -123.489 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -112.297 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1432.595746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.595746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.087315 (E_RNA) where: Base-Base interactions energy: -909.005 where: short stacking energy: -370.435 Base-Backbone interact. energy: 2.509 local terms energy: -528.591455 where: bonds (distance) C4'-P energy: -112.464 bonds (distance) P-C4' energy: -133.120 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -82.290 tors. eta vs tors. theta energy: -88.804 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1217.167104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.167104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.908451 (E_RNA) where: Base-Base interactions energy: -774.851 where: short stacking energy: -331.401 Base-Backbone interact. energy: -2.344 local terms energy: -457.712820 where: bonds (distance) C4'-P energy: -125.754 bonds (distance) P-C4' energy: -104.719 flat angles C4'-P-C4' energy: -102.477 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 17.741 (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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2455.322471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.322471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.172218 (E_RNA) where: Base-Base interactions energy: -1683.318 where: short stacking energy: -736.252 Base-Backbone interact. energy: -3.816 local terms energy: -776.038109 where: bonds (distance) C4'-P energy: -136.790 bonds (distance) P-C4' energy: -136.060 flat angles C4'-P-C4' energy: -159.151 flat angles P-C4'-P energy: -109.546 tors. eta vs tors. theta energy: -234.491 Dist. restrs. and SS energy: 7.850 (S_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: 247 Temperature: 0.950000 Total energy: -2370.074754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.074754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.180089 (E_RNA) where: Base-Base interactions energy: -1612.379 where: short stacking energy: -696.753 Base-Backbone interact. energy: -6.425 local terms energy: -754.376733 where: bonds (distance) C4'-P energy: -140.286 bonds (distance) P-C4' energy: -146.862 flat angles C4'-P-C4' energy: -155.627 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -217.346 Dist. restrs. and SS energy: 3.105 (S_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: 247 Temperature: 1.000000 Total energy: -2120.687940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.687940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.496823 (E_RNA) where: Base-Base interactions energy: -1432.711 where: short stacking energy: -613.609 Base-Backbone interact. energy: -1.115 local terms energy: -701.670765 where: bonds (distance) C4'-P energy: -136.433 bonds (distance) P-C4' energy: -127.476 flat angles C4'-P-C4' energy: -151.493 flat angles P-C4'-P energy: -103.007 tors. eta vs tors. theta energy: -183.262 Dist. restrs. and SS energy: 14.809 (S_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: -2069.016769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.016769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.015257 (E_RNA) where: Base-Base interactions energy: -1383.997 where: short stacking energy: -595.558 Base-Backbone interact. energy: -2.934 local terms energy: -684.083823 where: bonds (distance) C4'-P energy: -127.573 bonds (distance) P-C4' energy: -122.558 flat angles C4'-P-C4' energy: -141.714 flat angles P-C4'-P energy: -91.440 tors. eta vs tors. theta energy: -200.799 Dist. restrs. and SS energy: 1.998 (S_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: 247 Temperature: 1.100000 Total energy: -1934.445571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.445571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.908758 (E_RNA) where: Base-Base interactions energy: -1279.187 where: short stacking energy: -530.965 Base-Backbone interact. energy: -2.447 local terms energy: -655.274736 where: bonds (distance) C4'-P energy: -127.061 bonds (distance) P-C4' energy: -129.159 flat angles C4'-P-C4' energy: -142.185 flat angles P-C4'-P energy: -92.218 tors. eta vs tors. theta energy: -164.652 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1854.322694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.898286 (E_RNA) where: Base-Base interactions energy: -1242.684 where: short stacking energy: -533.520 Base-Backbone interact. energy: -1.200 local terms energy: -613.014276 where: bonds (distance) C4'-P energy: -113.582 bonds (distance) P-C4' energy: -131.151 flat angles C4'-P-C4' energy: -145.731 flat angles P-C4'-P energy: -78.377 tors. eta vs tors. theta energy: -144.173 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: 247 Temperature: 1.200000 Total energy: -1485.463630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.463630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.640927 (E_RNA) where: Base-Base interactions energy: -983.488 where: short stacking energy: -407.710 Base-Backbone interact. energy: -0.737 local terms energy: -513.415264 where: bonds (distance) C4'-P energy: -102.677 bonds (distance) P-C4' energy: -118.259 flat angles C4'-P-C4' energy: -127.940 flat angles P-C4'-P energy: -67.342 tors. eta vs tors. theta energy: -97.198 Dist. restrs. and SS energy: 12.177 (S_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: 247 Temperature: 1.250000 Total energy: -1539.366528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.366528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.163819 (E_RNA) where: Base-Base interactions energy: -956.752 where: short stacking energy: -429.473 Base-Backbone interact. energy: -1.567 local terms energy: -585.844840 where: bonds (distance) C4'-P energy: -129.677 bonds (distance) P-C4' energy: -122.242 flat angles C4'-P-C4' energy: -129.963 flat angles P-C4'-P energy: -88.296 tors. eta vs tors. theta energy: -115.667 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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1418.724344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.185799 (E_RNA) where: Base-Base interactions energy: -914.723 where: short stacking energy: -395.506 Base-Backbone interact. energy: 0.303 local terms energy: -507.765800 where: bonds (distance) C4'-P energy: -112.652 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -116.543 flat angles P-C4'-P energy: -75.421 tors. eta vs tors. theta energy: -89.928 Dist. restrs. and SS energy: 3.461 (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: 247 Temperature: 1.350000 Total energy: -1178.878318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.878318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.095127 (E_RNA) where: Base-Base interactions energy: -754.245 where: short stacking energy: -338.009 Base-Backbone interact. energy: 3.205 local terms energy: -443.055161 where: bonds (distance) C4'-P energy: -114.690 bonds (distance) P-C4' energy: -108.260 flat angles C4'-P-C4' energy: -105.959 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 15.217 (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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2448.462626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.462626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.454259 (E_RNA) where: Base-Base interactions energy: -1668.875 where: short stacking energy: -724.116 Base-Backbone interact. energy: -4.268 local terms energy: -781.311573 where: bonds (distance) C4'-P energy: -138.682 bonds (distance) P-C4' energy: -133.477 flat angles C4'-P-C4' energy: -167.060 flat angles P-C4'-P energy: -113.261 tors. eta vs tors. theta energy: -228.832 Dist. restrs. and SS energy: 5.992 (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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2338.977594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.977594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.143373 (E_RNA) where: Base-Base interactions energy: -1616.159 where: short stacking energy: -661.040 Base-Backbone interact. energy: -7.588 local terms energy: -716.396082 where: bonds (distance) C4'-P energy: -125.377 bonds (distance) P-C4' energy: -130.136 flat angles C4'-P-C4' energy: -150.866 flat angles P-C4'-P energy: -105.678 tors. eta vs tors. theta energy: -204.339 Dist. restrs. and SS energy: 1.166 (S_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: 248 Temperature: 1.000000 Total energy: -2165.149594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.149594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.508121 (E_RNA) where: Base-Base interactions energy: -1455.570 where: short stacking energy: -605.799 Base-Backbone interact. energy: -2.670 local terms energy: -708.268748 where: bonds (distance) C4'-P energy: -133.269 bonds (distance) P-C4' energy: -130.868 flat angles C4'-P-C4' energy: -152.799 flat angles P-C4'-P energy: -96.428 tors. eta vs tors. theta energy: -194.905 Dist. restrs. and SS energy: 1.359 (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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2049.238407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.238407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.685450 (E_RNA) where: Base-Base interactions energy: -1370.785 where: short stacking energy: -603.416 Base-Backbone interact. energy: -0.281 local terms energy: -680.619106 where: bonds (distance) C4'-P energy: -127.594 bonds (distance) P-C4' energy: -138.288 flat angles C4'-P-C4' energy: -130.839 flat angles P-C4'-P energy: -94.441 tors. eta vs tors. theta energy: -189.457 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1882.151647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.151647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.634766 (E_RNA) where: Base-Base interactions energy: -1242.393 where: short stacking energy: -520.928 Base-Backbone interact. energy: -2.844 local terms energy: -640.398285 where: bonds (distance) C4'-P energy: -136.574 bonds (distance) P-C4' energy: -125.957 flat angles C4'-P-C4' energy: -129.753 flat angles P-C4'-P energy: -91.062 tors. eta vs tors. theta energy: -157.052 Dist. restrs. and SS energy: 3.483 (S_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: -1821.782797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.782797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.569810 (E_RNA) where: Base-Base interactions energy: -1236.938 where: short stacking energy: -518.750 Base-Backbone interact. energy: -4.381 local terms energy: -588.251032 where: bonds (distance) C4'-P energy: -112.253 bonds (distance) P-C4' energy: -116.223 flat angles C4'-P-C4' energy: -139.122 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -146.171 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1583.504257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.504257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.275075 (E_RNA) where: Base-Base interactions energy: -1022.879 where: short stacking energy: -443.137 Base-Backbone interact. energy: 2.943 local terms energy: -567.339375 where: bonds (distance) C4'-P energy: -126.908 bonds (distance) P-C4' energy: -118.301 flat angles C4'-P-C4' energy: -120.418 flat angles P-C4'-P energy: -82.520 tors. eta vs tors. theta energy: -119.194 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1418.238501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.238501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.226408 (E_RNA) where: Base-Base interactions energy: -932.361 where: short stacking energy: -403.218 Base-Backbone interact. energy: 3.509 local terms energy: -507.374530 where: bonds (distance) C4'-P energy: -121.349 bonds (distance) P-C4' energy: -123.532 flat angles C4'-P-C4' energy: -120.547 flat angles P-C4'-P energy: -63.173 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: 17.988 (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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1430.709268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.709268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.067908 (E_RNA) where: Base-Base interactions energy: -929.352 where: short stacking energy: -425.893 Base-Backbone interact. energy: -3.069 local terms energy: -503.646226 where: bonds (distance) C4'-P energy: -112.039 bonds (distance) P-C4' energy: -102.118 flat angles C4'-P-C4' energy: -122.936 flat angles P-C4'-P energy: -66.280 tors. eta vs tors. theta energy: -100.274 Dist. restrs. and SS energy: 5.359 (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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1191.486139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.486139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.226701 (E_RNA) where: Base-Base interactions energy: -776.975 where: short stacking energy: -311.785 Base-Backbone interact. energy: 0.698 local terms energy: -431.949122 where: bonds (distance) C4'-P energy: -102.358 bonds (distance) P-C4' energy: -120.594 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -60.103 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 16.741 (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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2437.401062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.401062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.579440 (E_RNA) where: Base-Base interactions energy: -1653.266 where: short stacking energy: -701.064 Base-Backbone interact. energy: -3.240 local terms energy: -786.073091 where: bonds (distance) C4'-P energy: -145.541 bonds (distance) P-C4' energy: -128.820 flat angles C4'-P-C4' energy: -174.503 flat angles P-C4'-P energy: -107.900 tors. eta vs tors. theta energy: -229.309 Dist. restrs. and SS energy: 5.178 (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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2317.328453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.328453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.097701 (E_RNA) where: Base-Base interactions energy: -1565.868 where: short stacking energy: -667.447 Base-Backbone interact. energy: -8.035 local terms energy: -745.194095 where: bonds (distance) C4'-P energy: -135.087 bonds (distance) P-C4' energy: -143.524 flat angles C4'-P-C4' energy: -154.967 flat angles P-C4'-P energy: -108.655 tors. eta vs tors. theta energy: -202.961 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2171.014698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.014698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.583615 (E_RNA) where: Base-Base interactions energy: -1457.619 where: short stacking energy: -621.741 Base-Backbone interact. energy: -5.597 local terms energy: -709.367961 where: bonds (distance) C4'-P energy: -128.111 bonds (distance) P-C4' energy: -135.067 flat angles C4'-P-C4' energy: -157.959 flat angles P-C4'-P energy: -111.182 tors. eta vs tors. theta energy: -177.050 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2069.064359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.738124 (E_RNA) where: Base-Base interactions energy: -1390.630 where: short stacking energy: -605.188 Base-Backbone interact. energy: -0.819 local terms energy: -680.289245 where: bonds (distance) C4'-P energy: -143.574 bonds (distance) P-C4' energy: -130.842 flat angles C4'-P-C4' energy: -127.700 flat angles P-C4'-P energy: -96.208 tors. eta vs tors. theta energy: -181.966 Dist. restrs. and SS energy: 2.674 (S_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: 249 Temperature: 1.100000 Total energy: -1876.857635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.949507 (E_RNA) where: Base-Base interactions energy: -1241.993 where: short stacking energy: -529.245 Base-Backbone interact. energy: -1.969 local terms energy: -634.987006 where: bonds (distance) C4'-P energy: -113.946 bonds (distance) P-C4' energy: -143.097 flat angles C4'-P-C4' energy: -147.894 flat angles P-C4'-P energy: -87.166 tors. eta vs tors. theta energy: -142.885 Dist. restrs. and SS energy: 2.092 (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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1823.293113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.293113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.115030 (E_RNA) where: Base-Base interactions energy: -1205.131 where: short stacking energy: -492.553 Base-Backbone interact. energy: -0.826 local terms energy: -621.158295 where: bonds (distance) C4'-P energy: -134.883 bonds (distance) P-C4' energy: -117.378 flat angles C4'-P-C4' energy: -135.894 flat angles P-C4'-P energy: -88.485 tors. eta vs tors. theta energy: -144.517 Dist. restrs. and SS energy: 3.822 (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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1632.508416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.508416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.690104 (E_RNA) where: Base-Base interactions energy: -1083.909 where: short stacking energy: -449.506 Base-Backbone interact. energy: -3.420 local terms energy: -549.361585 where: bonds (distance) C4'-P energy: -112.988 bonds (distance) P-C4' energy: -115.462 flat angles C4'-P-C4' energy: -135.775 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -118.714 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1380.836677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.836677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.380960 (E_RNA) where: Base-Base interactions energy: -925.394 where: short stacking energy: -370.654 Base-Backbone interact. energy: 0.851 local terms energy: -476.837651 where: bonds (distance) C4'-P energy: -103.278 bonds (distance) P-C4' energy: -137.851 flat angles C4'-P-C4' energy: -109.141 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: 20.544 (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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1404.229814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.229814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.948124 (E_RNA) where: Base-Base interactions energy: -904.032 where: short stacking energy: -390.181 Base-Backbone interact. energy: 3.640 local terms energy: -507.556549 where: bonds (distance) C4'-P energy: -101.152 bonds (distance) P-C4' energy: -140.893 flat angles C4'-P-C4' energy: -93.861 flat angles P-C4'-P energy: -69.549 tors. eta vs tors. theta energy: -102.102 Dist. restrs. and SS energy: 3.718 (S_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: -1226.366031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.366031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.227386 (E_RNA) where: Base-Base interactions energy: -801.740 where: short stacking energy: -336.551 Base-Backbone interact. energy: -3.232 local terms energy: -433.255634 where: bonds (distance) C4'-P energy: -88.082 bonds (distance) P-C4' energy: -112.143 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -67.169 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 11.861 (S_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: -2436.557809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.557809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.747684 (E_RNA) where: Base-Base interactions energy: -1662.231 where: short stacking energy: -718.528 Base-Backbone interact. energy: -4.805 local terms energy: -775.712110 where: bonds (distance) C4'-P energy: -135.987 bonds (distance) P-C4' energy: -142.778 flat angles C4'-P-C4' energy: -163.562 flat angles P-C4'-P energy: -104.125 tors. eta vs tors. theta energy: -229.260 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2342.612006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.753776 (E_RNA) where: Base-Base interactions energy: -1579.802 where: short stacking energy: -663.784 Base-Backbone interact. energy: -4.364 local terms energy: -759.587296 where: bonds (distance) C4'-P energy: -141.596 bonds (distance) P-C4' energy: -141.331 flat angles C4'-P-C4' energy: -155.753 flat angles P-C4'-P energy: -103.722 tors. eta vs tors. theta energy: -217.185 Dist. restrs. and SS energy: 1.142 (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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2192.374847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.374847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.510404 (E_RNA) where: Base-Base interactions energy: -1499.019 where: short stacking energy: -624.772 Base-Backbone interact. energy: -4.908 local terms energy: -690.583519 where: bonds (distance) C4'-P energy: -132.649 bonds (distance) P-C4' energy: -132.904 flat angles C4'-P-C4' energy: -153.967 flat angles P-C4'-P energy: -84.171 tors. eta vs tors. theta energy: -186.893 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2080.990165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.990165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.229928 (E_RNA) where: Base-Base interactions energy: -1417.654 where: short stacking energy: -602.362 Base-Backbone interact. energy: -2.910 local terms energy: -662.665738 where: bonds (distance) C4'-P energy: -118.087 bonds (distance) P-C4' energy: -125.201 flat angles C4'-P-C4' energy: -149.386 flat angles P-C4'-P energy: -97.020 tors. eta vs tors. theta energy: -172.972 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1889.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.721713 (E_RNA) where: Base-Base interactions energy: -1236.776 where: short stacking energy: -547.948 Base-Backbone interact. energy: 3.517 local terms energy: -659.462419 where: bonds (distance) C4'-P energy: -137.474 bonds (distance) P-C4' energy: -117.716 flat angles C4'-P-C4' energy: -152.755 flat angles P-C4'-P energy: -91.675 tors. eta vs tors. theta energy: -159.842 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1775.701626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.701626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.075022 (E_RNA) where: Base-Base interactions energy: -1180.960 where: short stacking energy: -500.646 Base-Backbone interact. energy: -1.795 local terms energy: -599.320140 where: bonds (distance) C4'-P energy: -112.363 bonds (distance) P-C4' energy: -133.939 flat angles C4'-P-C4' energy: -129.681 flat angles P-C4'-P energy: -80.044 tors. eta vs tors. theta energy: -143.293 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1669.735698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.735698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.062276 (E_RNA) where: Base-Base interactions energy: -1103.004 where: short stacking energy: -499.046 Base-Backbone interact. energy: 5.232 local terms energy: -577.290578 where: bonds (distance) C4'-P energy: -110.411 bonds (distance) P-C4' energy: -115.140 flat angles C4'-P-C4' energy: -153.197 flat angles P-C4'-P energy: -70.101 tors. eta vs tors. theta energy: -128.442 Dist. restrs. and SS energy: 5.327 (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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1465.602716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.602716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.027237 (E_RNA) where: Base-Base interactions energy: -958.964 where: short stacking energy: -387.414 Base-Backbone interact. energy: 2.409 local terms energy: -529.471888 where: bonds (distance) C4'-P energy: -111.573 bonds (distance) P-C4' energy: -128.324 flat angles C4'-P-C4' energy: -132.916 flat angles P-C4'-P energy: -76.405 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: 20.425 (S_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: 250 Temperature: 1.300000 Total energy: -1329.742306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.742306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.069147 (E_RNA) where: Base-Base interactions energy: -860.717 where: short stacking energy: -343.337 Base-Backbone interact. energy: 5.860 local terms energy: -487.212895 where: bonds (distance) C4'-P energy: -109.148 bonds (distance) P-C4' energy: -129.206 flat angles C4'-P-C4' energy: -102.045 flat angles P-C4'-P energy: -73.130 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1301.953644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.953644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.087456 (E_RNA) where: Base-Base interactions energy: -808.043 where: short stacking energy: -337.706 Base-Backbone interact. energy: 1.404 local terms energy: -505.448646 where: bonds (distance) C4'-P energy: -114.861 bonds (distance) P-C4' energy: -110.003 flat angles C4'-P-C4' energy: -101.291 flat angles P-C4'-P energy: -85.323 tors. eta vs tors. theta energy: -93.970 Dist. restrs. and SS energy: 10.134 (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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2438.000722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.000722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.999415 (E_RNA) where: Base-Base interactions energy: -1649.449 where: short stacking energy: -719.150 Base-Backbone interact. energy: -1.068 local terms energy: -794.483282 where: bonds (distance) C4'-P energy: -143.923 bonds (distance) P-C4' energy: -143.824 flat angles C4'-P-C4' energy: -159.491 flat angles P-C4'-P energy: -104.518 tors. eta vs tors. theta energy: -242.727 Dist. restrs. and SS energy: 6.999 (S_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: -2348.630183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.630183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.107104 (E_RNA) where: Base-Base interactions energy: -1580.114 where: short stacking energy: -698.785 Base-Backbone interact. energy: -6.761 local terms energy: -763.232013 where: bonds (distance) C4'-P energy: -142.237 bonds (distance) P-C4' energy: -143.354 flat angles C4'-P-C4' energy: -155.554 flat angles P-C4'-P energy: -102.824 tors. eta vs tors. theta energy: -219.262 Dist. restrs. and SS energy: 1.477 (S_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: 251 Temperature: 1.000000 Total energy: -2176.344986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.344986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.338424 (E_RNA) where: Base-Base interactions energy: -1484.581 where: short stacking energy: -653.706 Base-Backbone interact. energy: -1.907 local terms energy: -690.851168 where: bonds (distance) C4'-P energy: -128.739 bonds (distance) P-C4' energy: -134.600 flat angles C4'-P-C4' energy: -145.765 flat angles P-C4'-P energy: -91.534 tors. eta vs tors. theta energy: -190.213 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: 251 Temperature: 1.050000 Total energy: -2078.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.386107 (E_RNA) where: Base-Base interactions energy: -1413.799 where: short stacking energy: -632.372 Base-Backbone interact. energy: 0.439 local terms energy: -671.026144 where: bonds (distance) C4'-P energy: -132.446 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -144.375 flat angles P-C4'-P energy: -92.775 tors. eta vs tors. theta energy: -177.781 Dist. restrs. and SS energy: 5.660 (S_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: 251 Temperature: 1.100000 Total energy: -1906.857525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.857525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.218359 (E_RNA) where: Base-Base interactions energy: -1290.580 where: short stacking energy: -540.029 Base-Backbone interact. energy: -0.343 local terms energy: -619.295282 where: bonds (distance) C4'-P energy: -120.701 bonds (distance) P-C4' energy: -133.757 flat angles C4'-P-C4' energy: -135.793 flat angles P-C4'-P energy: -88.472 tors. eta vs tors. theta energy: -140.573 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1777.771080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.771080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.041268 (E_RNA) where: Base-Base interactions energy: -1206.796 where: short stacking energy: -491.207 Base-Backbone interact. energy: -1.417 local terms energy: -572.828478 where: bonds (distance) C4'-P energy: -121.393 bonds (distance) P-C4' energy: -95.493 flat angles C4'-P-C4' energy: -130.392 flat angles P-C4'-P energy: -77.140 tors. eta vs tors. theta energy: -148.411 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1697.090695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.252069 (E_RNA) where: Base-Base interactions energy: -1134.677 where: short stacking energy: -481.598 Base-Backbone interact. energy: 0.279 local terms energy: -567.853623 where: bonds (distance) C4'-P energy: -104.949 bonds (distance) P-C4' energy: -118.322 flat angles C4'-P-C4' energy: -142.979 flat angles P-C4'-P energy: -73.344 tors. eta vs tors. theta energy: -128.259 Dist. restrs. and SS energy: 5.161 (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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1401.914276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.914276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.498473 (E_RNA) where: Base-Base interactions energy: -924.500 where: short stacking energy: -388.313 Base-Backbone interact. energy: -1.168 local terms energy: -495.830929 where: bonds (distance) C4'-P energy: -73.996 bonds (distance) P-C4' energy: -110.398 flat angles C4'-P-C4' energy: -130.637 flat angles P-C4'-P energy: -94.591 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 19.584 (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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1312.229067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.229067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.593801 (E_RNA) where: Base-Base interactions energy: -878.291 where: short stacking energy: -373.389 Base-Backbone interact. energy: -0.502 local terms energy: -448.800470 where: bonds (distance) C4'-P energy: -98.965 bonds (distance) P-C4' energy: -113.274 flat angles C4'-P-C4' energy: -101.408 flat angles P-C4'-P energy: -65.718 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: 15.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1374.097792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.097792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.544328 (E_RNA) where: Base-Base interactions energy: -914.452 where: short stacking energy: -384.181 Base-Backbone interact. energy: -2.817 local terms energy: -461.275136 where: bonds (distance) C4'-P energy: -83.504 bonds (distance) P-C4' energy: -104.435 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -71.653 tors. eta vs tors. theta energy: -101.454 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2482.566734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.566734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.298080 (E_RNA) where: Base-Base interactions energy: -1699.757 where: short stacking energy: -753.588 Base-Backbone interact. energy: -6.809 local terms energy: -784.731924 where: bonds (distance) C4'-P energy: -135.156 bonds (distance) P-C4' energy: -139.759 flat angles C4'-P-C4' energy: -161.015 flat angles P-C4'-P energy: -108.345 tors. eta vs tors. theta energy: -240.457 Dist. restrs. and SS energy: 8.731 (S_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: 252 Temperature: 0.950000 Total energy: -2326.654149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.654149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.225480 (E_RNA) where: Base-Base interactions energy: -1581.881 where: short stacking energy: -659.484 Base-Backbone interact. energy: -2.378 local terms energy: -744.966197 where: bonds (distance) C4'-P energy: -134.355 bonds (distance) P-C4' energy: -140.972 flat angles C4'-P-C4' energy: -159.382 flat angles P-C4'-P energy: -100.799 tors. eta vs tors. theta energy: -209.459 Dist. restrs. and SS energy: 2.571 (S_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: 252 Temperature: 1.000000 Total energy: -2196.422836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.422836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.722246 (E_RNA) where: Base-Base interactions energy: -1481.484 where: short stacking energy: -649.555 Base-Backbone interact. energy: -1.671 local terms energy: -714.566916 where: bonds (distance) C4'-P energy: -125.279 bonds (distance) P-C4' energy: -132.053 flat angles C4'-P-C4' energy: -157.513 flat angles P-C4'-P energy: -104.471 tors. eta vs tors. theta energy: -195.251 Dist. restrs. and SS energy: 1.299 (S_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: -2066.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.483223 (E_RNA) where: Base-Base interactions energy: -1374.530 where: short stacking energy: -603.184 Base-Backbone interact. energy: -0.096 local terms energy: -694.857027 where: bonds (distance) C4'-P energy: -123.304 bonds (distance) P-C4' energy: -136.947 flat angles C4'-P-C4' energy: -156.929 flat angles P-C4'-P energy: -92.609 tors. eta vs tors. theta energy: -185.069 Dist. restrs. and SS energy: 2.497 (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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1873.104189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.104189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.796301 (E_RNA) where: Base-Base interactions energy: -1266.177 where: short stacking energy: -531.773 Base-Backbone interact. energy: -1.558 local terms energy: -611.060593 where: bonds (distance) C4'-P energy: -135.583 bonds (distance) P-C4' energy: -123.854 flat angles C4'-P-C4' energy: -135.881 flat angles P-C4'-P energy: -80.732 tors. eta vs tors. theta energy: -135.011 Dist. restrs. and SS energy: 5.692 (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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1764.046895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.046895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.448726 (E_RNA) where: Base-Base interactions energy: -1145.432 where: short stacking energy: -486.491 Base-Backbone interact. energy: 2.400 local terms energy: -624.417432 where: bonds (distance) C4'-P energy: -115.329 bonds (distance) P-C4' energy: -130.820 flat angles C4'-P-C4' energy: -146.261 flat angles P-C4'-P energy: -80.410 tors. eta vs tors. theta energy: -151.598 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1657.346927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.346927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.964603 (E_RNA) where: Base-Base interactions energy: -1096.724 where: short stacking energy: -446.405 Base-Backbone interact. energy: 5.171 local terms energy: -570.410930 where: bonds (distance) C4'-P energy: -115.461 bonds (distance) P-C4' energy: -110.327 flat angles C4'-P-C4' energy: -137.820 flat angles P-C4'-P energy: -83.536 tors. eta vs tors. theta energy: -123.267 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1403.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.353457 (E_RNA) where: Base-Base interactions energy: -936.612 where: short stacking energy: -373.422 Base-Backbone interact. energy: -2.717 local terms energy: -481.024229 where: bonds (distance) C4'-P energy: -119.067 bonds (distance) P-C4' energy: -94.385 flat angles C4'-P-C4' energy: -117.362 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: 16.795 (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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1386.998678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.998678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.773087 (E_RNA) where: Base-Base interactions energy: -901.367 where: short stacking energy: -403.422 Base-Backbone interact. energy: -3.389 local terms energy: -489.017886 where: bonds (distance) C4'-P energy: -108.958 bonds (distance) P-C4' energy: -106.228 flat angles C4'-P-C4' energy: -116.573 flat angles P-C4'-P energy: -67.735 tors. eta vs tors. theta energy: -89.524 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1325.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.024643 (E_RNA) where: Base-Base interactions energy: -862.651 where: short stacking energy: -367.761 Base-Backbone interact. energy: 7.699 local terms energy: -477.073056 where: bonds (distance) C4'-P energy: -108.283 bonds (distance) P-C4' energy: -123.314 flat angles C4'-P-C4' energy: -91.641 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -75.639 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2439.256149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.256149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.426872 (E_RNA) where: Base-Base interactions energy: -1639.055 where: short stacking energy: -702.805 Base-Backbone interact. energy: -6.257 local terms energy: -802.115125 where: bonds (distance) C4'-P energy: -153.623 bonds (distance) P-C4' energy: -139.725 flat angles C4'-P-C4' energy: -177.624 flat angles P-C4'-P energy: -93.889 tors. eta vs tors. theta energy: -237.255 Dist. restrs. and SS energy: 8.171 (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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2350.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.007268 (E_RNA) where: Base-Base interactions energy: -1609.804 where: short stacking energy: -670.444 Base-Backbone interact. energy: 2.435 local terms energy: -745.638920 where: bonds (distance) C4'-P energy: -137.681 bonds (distance) P-C4' energy: -128.813 flat angles C4'-P-C4' energy: -159.431 flat angles P-C4'-P energy: -101.524 tors. eta vs tors. theta energy: -218.191 Dist. restrs. and SS energy: 2.132 (S_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: 253 Temperature: 1.000000 Total energy: -2174.932108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.932108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.672192 (E_RNA) where: Base-Base interactions energy: -1492.992 where: short stacking energy: -630.929 Base-Backbone interact. energy: 2.078 local terms energy: -685.757762 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -126.912 flat angles C4'-P-C4' energy: -142.991 flat angles P-C4'-P energy: -86.473 tors. eta vs tors. theta energy: -198.178 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2084.576416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.576416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.390562 (E_RNA) where: Base-Base interactions energy: -1396.904 where: short stacking energy: -615.744 Base-Backbone interact. energy: 0.386 local terms energy: -690.872657 where: bonds (distance) C4'-P energy: -139.670 bonds (distance) P-C4' energy: -123.605 flat angles C4'-P-C4' energy: -139.383 flat angles P-C4'-P energy: -89.706 tors. eta vs tors. theta energy: -198.509 Dist. restrs. and SS energy: 2.814 (S_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: 253 Temperature: 1.100000 Total energy: -1888.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.427335 (E_RNA) where: Base-Base interactions energy: -1284.584 where: short stacking energy: -537.078 Base-Backbone interact. energy: -0.562 local terms energy: -609.281299 where: bonds (distance) C4'-P energy: -119.330 bonds (distance) P-C4' energy: -131.795 flat angles C4'-P-C4' energy: -140.057 flat angles P-C4'-P energy: -79.389 tors. eta vs tors. theta energy: -138.710 Dist. restrs. and SS energy: 5.574 (S_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: -1804.873209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.873209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.201199 (E_RNA) where: Base-Base interactions energy: -1190.815 where: short stacking energy: -511.991 Base-Backbone interact. energy: -1.131 local terms energy: -614.255837 where: bonds (distance) C4'-P energy: -121.737 bonds (distance) P-C4' energy: -122.717 flat angles C4'-P-C4' energy: -145.927 flat angles P-C4'-P energy: -75.745 tors. eta vs tors. theta energy: -148.129 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1658.034825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.034825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.623063 (E_RNA) where: Base-Base interactions energy: -1126.253 where: short stacking energy: -467.911 Base-Backbone interact. energy: -0.861 local terms energy: -537.508904 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -100.213 flat angles C4'-P-C4' energy: -137.958 flat angles P-C4'-P energy: -88.280 tors. eta vs tors. theta energy: -110.008 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1476.273604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.273604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.498341 (E_RNA) where: Base-Base interactions energy: -969.125 where: short stacking energy: -422.414 Base-Backbone interact. energy: 2.036 local terms energy: -518.409791 where: bonds (distance) C4'-P energy: -120.585 bonds (distance) P-C4' energy: -111.395 flat angles C4'-P-C4' energy: -115.562 flat angles P-C4'-P energy: -80.038 tors. eta vs tors. theta energy: -90.830 Dist. restrs. and SS energy: 9.225 (S_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: 253 Temperature: 1.300000 Total energy: -1290.495769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.495769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.674783 (E_RNA) where: Base-Base interactions energy: -857.515 where: short stacking energy: -353.096 Base-Backbone interact. energy: 3.109 local terms energy: -442.268978 where: bonds (distance) C4'-P energy: -98.728 bonds (distance) P-C4' energy: -109.882 flat angles C4'-P-C4' energy: -126.979 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1305.549562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.549562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.708663 (E_RNA) where: Base-Base interactions energy: -885.434 where: short stacking energy: -366.455 Base-Backbone interact. energy: -1.174 local terms energy: -429.099734 where: bonds (distance) C4'-P energy: -77.528 bonds (distance) P-C4' energy: -118.427 flat angles C4'-P-C4' energy: -106.881 flat angles P-C4'-P energy: -61.847 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 10.159 (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: 254 Temperature: 0.900000 Total energy: -2479.459477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.459477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.918477 (E_RNA) where: Base-Base interactions energy: -1681.557 where: short stacking energy: -720.080 Base-Backbone interact. energy: -3.368 local terms energy: -802.993118 where: bonds (distance) C4'-P energy: -137.233 bonds (distance) P-C4' energy: -145.372 flat angles C4'-P-C4' energy: -159.984 flat angles P-C4'-P energy: -123.827 tors. eta vs tors. theta energy: -236.577 Dist. restrs. and SS energy: 8.459 (S_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: 254 Temperature: 0.950000 Total energy: -2329.719433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.719433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.964549 (E_RNA) where: Base-Base interactions energy: -1591.192 where: short stacking energy: -677.074 Base-Backbone interact. energy: -2.409 local terms energy: -739.363379 where: bonds (distance) C4'-P energy: -127.133 bonds (distance) P-C4' energy: -134.285 flat angles C4'-P-C4' energy: -161.996 flat angles P-C4'-P energy: -108.811 tors. eta vs tors. theta energy: -207.138 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2159.152979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.152979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.344679 (E_RNA) where: Base-Base interactions energy: -1464.329 where: short stacking energy: -611.122 Base-Backbone interact. energy: -4.281 local terms energy: -692.734773 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -135.301 flat angles C4'-P-C4' energy: -141.225 flat angles P-C4'-P energy: -103.178 tors. eta vs tors. theta energy: -186.667 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2075.231381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.231381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.918425 (E_RNA) where: Base-Base interactions energy: -1394.019 where: short stacking energy: -615.163 Base-Backbone interact. energy: -0.995 local terms energy: -686.904282 where: bonds (distance) C4'-P energy: -128.599 bonds (distance) P-C4' energy: -145.402 flat angles C4'-P-C4' energy: -140.621 flat angles P-C4'-P energy: -90.911 tors. eta vs tors. theta energy: -181.371 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1876.993077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.993077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.677238 (E_RNA) where: Base-Base interactions energy: -1254.729 where: short stacking energy: -549.583 Base-Backbone interact. energy: 2.693 local terms energy: -635.641101 where: bonds (distance) C4'-P energy: -120.519 bonds (distance) P-C4' energy: -138.694 flat angles C4'-P-C4' energy: -128.517 flat angles P-C4'-P energy: -90.026 tors. eta vs tors. theta energy: -157.886 Dist. restrs. and SS energy: 10.684 (S_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: -1796.907248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.491787 (E_RNA) where: Base-Base interactions energy: -1170.255 where: short stacking energy: -522.700 Base-Backbone interact. energy: -3.395 local terms energy: -625.841865 where: bonds (distance) C4'-P energy: -116.615 bonds (distance) P-C4' energy: -135.178 flat angles C4'-P-C4' energy: -132.590 flat angles P-C4'-P energy: -84.832 tors. eta vs tors. theta energy: -156.627 Dist. restrs. and SS energy: 2.585 (S_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: 254 Temperature: 1.200000 Total energy: -1585.873154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.873154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.269111 (E_RNA) where: Base-Base interactions energy: -1015.389 where: short stacking energy: -443.511 Base-Backbone interact. energy: 0.366 local terms energy: -575.246700 where: bonds (distance) C4'-P energy: -121.611 bonds (distance) P-C4' energy: -120.479 flat angles C4'-P-C4' energy: -138.132 flat angles P-C4'-P energy: -83.999 tors. eta vs tors. theta energy: -111.026 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1493.802967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.373790 (E_RNA) where: Base-Base interactions energy: -986.025 where: short stacking energy: -413.069 Base-Backbone interact. energy: -2.639 local terms energy: -511.709789 where: bonds (distance) C4'-P energy: -119.822 bonds (distance) P-C4' energy: -138.480 flat angles C4'-P-C4' energy: -105.123 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -104.552 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1413.286617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.286617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.481630 (E_RNA) where: Base-Base interactions energy: -913.610 where: short stacking energy: -375.411 Base-Backbone interact. energy: -2.094 local terms energy: -500.777476 where: bonds (distance) C4'-P energy: -132.613 bonds (distance) P-C4' energy: -106.743 flat angles C4'-P-C4' energy: -107.676 flat angles P-C4'-P energy: -61.432 tors. eta vs tors. theta energy: -92.313 Dist. restrs. and SS energy: 3.195 (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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1265.610374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.610374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.435605 (E_RNA) where: Base-Base interactions energy: -840.349 where: short stacking energy: -359.583 Base-Backbone interact. energy: -3.030 local terms energy: -432.056906 where: bonds (distance) C4'-P energy: -96.511 bonds (distance) P-C4' energy: -117.496 flat angles C4'-P-C4' energy: -101.244 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: 9.825 (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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2465.903940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.988029 (E_RNA) where: Base-Base interactions energy: -1676.021 where: short stacking energy: -740.488 Base-Backbone interact. energy: -2.056 local terms energy: -795.910831 where: bonds (distance) C4'-P energy: -142.130 bonds (distance) P-C4' energy: -142.759 flat angles C4'-P-C4' energy: -168.659 flat angles P-C4'-P energy: -106.444 tors. eta vs tors. theta energy: -235.919 Dist. restrs. and SS energy: 8.084 (S_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: 255 Temperature: 0.950000 Total energy: -2336.671056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.671056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.012476 (E_RNA) where: Base-Base interactions energy: -1607.485 where: short stacking energy: -684.090 Base-Backbone interact. energy: -3.639 local terms energy: -729.888554 where: bonds (distance) C4'-P energy: -129.385 bonds (distance) P-C4' energy: -125.004 flat angles C4'-P-C4' energy: -159.452 flat angles P-C4'-P energy: -102.767 tors. eta vs tors. theta energy: -213.281 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2194.021119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.021119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.004531 (E_RNA) where: Base-Base interactions energy: -1485.805 where: short stacking energy: -632.486 Base-Backbone interact. energy: -4.155 local terms energy: -706.044900 where: bonds (distance) C4'-P energy: -132.012 bonds (distance) P-C4' energy: -135.659 flat angles C4'-P-C4' energy: -155.080 flat angles P-C4'-P energy: -97.362 tors. eta vs tors. theta energy: -185.931 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2059.362921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.362921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.006038 (E_RNA) where: Base-Base interactions energy: -1390.843 where: short stacking energy: -621.865 Base-Backbone interact. energy: -5.234 local terms energy: -667.929134 where: bonds (distance) C4'-P energy: -124.040 bonds (distance) P-C4' energy: -121.905 flat angles C4'-P-C4' energy: -134.517 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -192.795 Dist. restrs. and SS energy: 4.643 (S_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: 255 Temperature: 1.100000 Total energy: -1913.657646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.657646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.343803 (E_RNA) where: Base-Base interactions energy: -1305.519 where: short stacking energy: -566.127 Base-Backbone interact. energy: -3.069 local terms energy: -615.755849 where: bonds (distance) C4'-P energy: -120.664 bonds (distance) P-C4' energy: -119.553 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -76.044 tors. eta vs tors. theta energy: -167.508 Dist. restrs. and SS energy: 10.686 (S_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: -1816.577097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.577097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.701158 (E_RNA) where: Base-Base interactions energy: -1222.059 where: short stacking energy: -521.728 Base-Backbone interact. energy: -0.577 local terms energy: -597.065566 where: bonds (distance) C4'-P energy: -124.585 bonds (distance) P-C4' energy: -131.385 flat angles C4'-P-C4' energy: -120.822 flat angles P-C4'-P energy: -76.599 tors. eta vs tors. theta energy: -143.674 Dist. restrs. and SS energy: 3.124 (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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1588.052013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.052013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.182597 (E_RNA) where: Base-Base interactions energy: -1012.785 where: short stacking energy: -456.664 Base-Backbone interact. energy: 0.245 local terms energy: -581.642162 where: bonds (distance) C4'-P energy: -119.426 bonds (distance) P-C4' energy: -128.816 flat angles C4'-P-C4' energy: -147.408 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -116.152 Dist. restrs. and SS energy: 6.131 (S_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: 255 Temperature: 1.250000 Total energy: -1480.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.315747 (E_RNA) where: Base-Base interactions energy: -950.376 where: short stacking energy: -404.650 Base-Backbone interact. energy: -1.331 local terms energy: -533.608278 where: bonds (distance) C4'-P energy: -115.638 bonds (distance) P-C4' energy: -118.899 flat angles C4'-P-C4' energy: -128.219 flat angles P-C4'-P energy: -84.432 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: 5.112 (S_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: 255 Temperature: 1.300000 Total energy: -1431.924392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.924392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.813662 (E_RNA) where: Base-Base interactions energy: -933.600 where: short stacking energy: -399.337 Base-Backbone interact. energy: -1.351 local terms energy: -509.863189 where: bonds (distance) C4'-P energy: -131.865 bonds (distance) P-C4' energy: -112.397 flat angles C4'-P-C4' energy: -122.517 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 12.889 (S_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: -1271.176031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.176031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.094077 (E_RNA) where: Base-Base interactions energy: -813.167 where: short stacking energy: -320.059 Base-Backbone interact. energy: -1.393 local terms energy: -460.534400 where: bonds (distance) C4'-P energy: -104.541 bonds (distance) P-C4' energy: -121.768 flat angles C4'-P-C4' energy: -115.187 flat angles P-C4'-P energy: -58.343 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 3.918 (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: 256 Temperature: 0.900000 Total energy: -2434.664818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.664818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.179350 (E_RNA) where: Base-Base interactions energy: -1627.813 where: short stacking energy: -713.124 Base-Backbone interact. energy: -2.638 local terms energy: -812.728250 where: bonds (distance) C4'-P energy: -147.414 bonds (distance) P-C4' energy: -153.610 flat angles C4'-P-C4' energy: -154.581 flat angles P-C4'-P energy: -117.292 tors. eta vs tors. theta energy: -239.830 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2341.938076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.938076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.699416 (E_RNA) where: Base-Base interactions energy: -1627.901 where: short stacking energy: -669.648 Base-Backbone interact. energy: -3.839 local terms energy: -716.959196 where: bonds (distance) C4'-P energy: -124.335 bonds (distance) P-C4' energy: -131.771 flat angles C4'-P-C4' energy: -162.828 flat angles P-C4'-P energy: -85.569 tors. eta vs tors. theta energy: -212.456 Dist. restrs. and SS energy: 6.761 (S_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: 256 Temperature: 1.000000 Total energy: -2185.555959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.555959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.573050 (E_RNA) where: Base-Base interactions energy: -1473.655 where: short stacking energy: -629.763 Base-Backbone interact. energy: -5.835 local terms energy: -707.083371 where: bonds (distance) C4'-P energy: -141.888 bonds (distance) P-C4' energy: -129.420 flat angles C4'-P-C4' energy: -148.594 flat angles P-C4'-P energy: -98.911 tors. eta vs tors. theta energy: -188.271 Dist. restrs. and SS energy: 1.017 (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: 256 Temperature: 1.050000 Total energy: -2052.001973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.001973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.745461 (E_RNA) where: Base-Base interactions energy: -1381.946 where: short stacking energy: -613.567 Base-Backbone interact. energy: -3.283 local terms energy: -669.516713 where: bonds (distance) C4'-P energy: -114.190 bonds (distance) P-C4' energy: -124.217 flat angles C4'-P-C4' energy: -141.626 flat angles P-C4'-P energy: -103.075 tors. eta vs tors. theta energy: -186.408 Dist. restrs. and SS energy: 2.743 (S_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: 256 Temperature: 1.100000 Total energy: -1958.280935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.280935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.462367 (E_RNA) where: Base-Base interactions energy: -1304.870 where: short stacking energy: -572.595 Base-Backbone interact. energy: 3.272 local terms energy: -662.864213 where: bonds (distance) C4'-P energy: -121.098 bonds (distance) P-C4' energy: -138.251 flat angles C4'-P-C4' energy: -126.935 flat angles P-C4'-P energy: -101.258 tors. eta vs tors. theta energy: -175.322 Dist. restrs. and SS energy: 6.181 (S_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: 256 Temperature: 1.150000 Total energy: -1809.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.910896 (E_RNA) where: Base-Base interactions energy: -1205.922 where: short stacking energy: -505.183 Base-Backbone interact. energy: -4.149 local terms energy: -603.840066 where: bonds (distance) C4'-P energy: -105.730 bonds (distance) P-C4' energy: -135.523 flat angles C4'-P-C4' energy: -143.465 flat angles P-C4'-P energy: -84.227 tors. eta vs tors. theta energy: -134.894 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1596.062979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.062979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.881120 (E_RNA) where: Base-Base interactions energy: -1000.059 where: short stacking energy: -434.582 Base-Backbone interact. energy: 0.009 local terms energy: -600.831369 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -144.042 flat angles C4'-P-C4' energy: -128.991 flat angles P-C4'-P energy: -85.887 tors. eta vs tors. theta energy: -120.582 Dist. restrs. and SS energy: 4.818 (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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1495.184742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.184742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.029673 (E_RNA) where: Base-Base interactions energy: -968.233 where: short stacking energy: -417.959 Base-Backbone interact. energy: 0.640 local terms energy: -530.437094 where: bonds (distance) C4'-P energy: -96.816 bonds (distance) P-C4' energy: -124.053 flat angles C4'-P-C4' energy: -110.828 flat angles P-C4'-P energy: -106.213 tors. eta vs tors. theta energy: -92.528 Dist. restrs. and SS energy: 2.845 (S_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: 256 Temperature: 1.300000 Total energy: -1401.568204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.568204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.285561 (E_RNA) where: Base-Base interactions energy: -946.289 where: short stacking energy: -401.387 Base-Backbone interact. energy: -2.038 local terms energy: -472.957664 where: bonds (distance) C4'-P energy: -106.931 bonds (distance) P-C4' energy: -108.984 flat angles C4'-P-C4' energy: -110.336 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -96.817 Dist. restrs. and SS energy: 19.717 (S_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: -1352.372569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.372569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.027902 (E_RNA) where: Base-Base interactions energy: -892.224 where: short stacking energy: -361.172 Base-Backbone interact. energy: -0.174 local terms energy: -466.630045 where: bonds (distance) C4'-P energy: -113.355 bonds (distance) P-C4' energy: -104.677 flat angles C4'-P-C4' energy: -115.272 flat angles P-C4'-P energy: -74.447 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 6.655 (S_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: 257 Temperature: 0.900000 Total energy: -2457.951812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.951812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.211740 (E_RNA) where: Base-Base interactions energy: -1676.924 where: short stacking energy: -729.265 Base-Backbone interact. energy: -1.339 local terms energy: -787.948531 where: bonds (distance) C4'-P energy: -154.908 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -150.736 flat angles P-C4'-P energy: -116.416 tors. eta vs tors. theta energy: -230.028 Dist. restrs. and SS energy: 8.260 (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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2361.123516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.123516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.347064 (E_RNA) where: Base-Base interactions energy: -1599.692 where: short stacking energy: -667.527 Base-Backbone interact. energy: -5.994 local terms energy: -758.661037 where: bonds (distance) C4'-P energy: -138.997 bonds (distance) P-C4' energy: -145.960 flat angles C4'-P-C4' energy: -146.900 flat angles P-C4'-P energy: -114.842 tors. eta vs tors. theta energy: -211.963 Dist. restrs. and SS energy: 3.224 (S_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: 257 Temperature: 1.000000 Total energy: -2151.017697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.017697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.748053 (E_RNA) where: Base-Base interactions energy: -1460.813 where: short stacking energy: -630.156 Base-Backbone interact. energy: -4.532 local terms energy: -688.403488 where: bonds (distance) C4'-P energy: -119.600 bonds (distance) P-C4' energy: -126.960 flat angles C4'-P-C4' energy: -152.572 flat angles P-C4'-P energy: -99.265 tors. eta vs tors. theta energy: -190.006 Dist. restrs. and SS energy: 2.730 (S_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: -2081.499147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.086649 (E_RNA) where: Base-Base interactions energy: -1396.973 where: short stacking energy: -631.530 Base-Backbone interact. energy: 0.103 local terms energy: -687.216364 where: bonds (distance) C4'-P energy: -123.882 bonds (distance) P-C4' energy: -126.539 flat angles C4'-P-C4' energy: -150.442 flat angles P-C4'-P energy: -101.084 tors. eta vs tors. theta energy: -185.270 Dist. restrs. and SS energy: 2.588 (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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1960.800051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.800051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.013105 (E_RNA) where: Base-Base interactions energy: -1309.394 where: short stacking energy: -558.879 Base-Backbone interact. energy: -3.798 local terms energy: -652.820849 where: bonds (distance) C4'-P energy: -129.275 bonds (distance) P-C4' energy: -133.292 flat angles C4'-P-C4' energy: -150.580 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -160.740 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1885.959793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.959793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.129568 (E_RNA) where: Base-Base interactions energy: -1281.322 where: short stacking energy: -561.697 Base-Backbone interact. energy: 0.087 local terms energy: -606.893978 where: bonds (distance) C4'-P energy: -111.036 bonds (distance) P-C4' energy: -107.672 flat angles C4'-P-C4' energy: -133.137 flat angles P-C4'-P energy: -82.928 tors. eta vs tors. theta energy: -172.120 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1582.794070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.794070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.012022 (E_RNA) where: Base-Base interactions energy: -1034.083 where: short stacking energy: -439.525 Base-Backbone interact. energy: -1.815 local terms energy: -553.113421 where: bonds (distance) C4'-P energy: -122.273 bonds (distance) P-C4' energy: -105.470 flat angles C4'-P-C4' energy: -125.408 flat angles P-C4'-P energy: -87.619 tors. eta vs tors. theta energy: -112.343 Dist. restrs. and SS energy: 6.218 (S_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: 257 Temperature: 1.250000 Total energy: -1438.594095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.594095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.219059 (E_RNA) where: Base-Base interactions energy: -904.839 where: short stacking energy: -392.796 Base-Backbone interact. energy: -2.648 local terms energy: -533.732005 where: bonds (distance) C4'-P energy: -92.801 bonds (distance) P-C4' energy: -130.533 flat angles C4'-P-C4' energy: -126.857 flat angles P-C4'-P energy: -77.773 tors. eta vs tors. theta energy: -105.769 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1363.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.191978 (E_RNA) where: Base-Base interactions energy: -898.636 where: short stacking energy: -384.621 Base-Backbone interact. energy: -3.707 local terms energy: -474.848502 where: bonds (distance) C4'-P energy: -106.522 bonds (distance) P-C4' energy: -117.718 flat angles C4'-P-C4' energy: -104.972 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -83.497 Dist. restrs. and SS energy: 13.986 (S_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: -1318.038010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.038010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.965428 (E_RNA) where: Base-Base interactions energy: -843.591 where: short stacking energy: -386.453 Base-Backbone interact. energy: 0.052 local terms energy: -478.426489 where: bonds (distance) C4'-P energy: -98.683 bonds (distance) P-C4' energy: -98.379 flat angles C4'-P-C4' energy: -119.865 flat angles P-C4'-P energy: -73.205 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: 3.927 (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: 258 Temperature: 0.900000 Total energy: -2430.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.981263 (E_RNA) where: Base-Base interactions energy: -1662.819 where: short stacking energy: -721.397 Base-Backbone interact. energy: -3.705 local terms energy: -772.457366 where: bonds (distance) C4'-P energy: -130.978 bonds (distance) P-C4' energy: -148.391 flat angles C4'-P-C4' energy: -165.256 flat angles P-C4'-P energy: -99.657 tors. eta vs tors. theta energy: -228.176 Dist. restrs. and SS energy: 8.109 (S_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: 258 Temperature: 0.950000 Total energy: -2326.335357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.335357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.427148 (E_RNA) where: Base-Base interactions energy: -1602.081 where: short stacking energy: -675.403 Base-Backbone interact. energy: -4.909 local terms energy: -721.437120 where: bonds (distance) C4'-P energy: -126.242 bonds (distance) P-C4' energy: -131.158 flat angles C4'-P-C4' energy: -148.492 flat angles P-C4'-P energy: -106.723 tors. eta vs tors. theta energy: -208.822 Dist. restrs. and SS energy: 2.092 (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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2165.305876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.305876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.205881 (E_RNA) where: Base-Base interactions energy: -1462.327 where: short stacking energy: -635.930 Base-Backbone interact. energy: 1.794 local terms energy: -706.673117 where: bonds (distance) C4'-P energy: -129.130 bonds (distance) P-C4' energy: -128.719 flat angles C4'-P-C4' energy: -154.297 flat angles P-C4'-P energy: -105.035 tors. eta vs tors. theta energy: -189.492 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: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2067.067795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.067795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.436606 (E_RNA) where: Base-Base interactions energy: -1409.196 where: short stacking energy: -609.251 Base-Backbone interact. energy: -2.821 local terms energy: -657.419455 where: bonds (distance) C4'-P energy: -114.301 bonds (distance) P-C4' energy: -126.330 flat angles C4'-P-C4' energy: -140.573 flat angles P-C4'-P energy: -90.244 tors. eta vs tors. theta energy: -185.970 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1940.203799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.203799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.870619 (E_RNA) where: Base-Base interactions energy: -1276.671 where: short stacking energy: -561.062 Base-Backbone interact. energy: 0.752 local terms energy: -669.951286 where: bonds (distance) C4'-P energy: -106.983 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -140.270 flat angles P-C4'-P energy: -96.046 tors. eta vs tors. theta energy: -185.208 Dist. restrs. and SS energy: 5.667 (S_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: 258 Temperature: 1.150000 Total energy: -1810.120622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.120622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.384763 (E_RNA) where: Base-Base interactions energy: -1210.661 where: short stacking energy: -494.916 Base-Backbone interact. energy: -0.415 local terms energy: -601.309170 where: bonds (distance) C4'-P energy: -126.096 bonds (distance) P-C4' energy: -117.264 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -148.401 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1581.137985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.137985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.250963 (E_RNA) where: Base-Base interactions energy: -1043.802 where: short stacking energy: -458.138 Base-Backbone interact. energy: 1.223 local terms energy: -542.671754 where: bonds (distance) C4'-P energy: -105.782 bonds (distance) P-C4' energy: -129.128 flat angles C4'-P-C4' energy: -121.002 flat angles P-C4'-P energy: -74.574 tors. eta vs tors. theta energy: -112.187 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1467.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.638227 (E_RNA) where: Base-Base interactions energy: -944.910 where: short stacking energy: -407.924 Base-Backbone interact. energy: -1.084 local terms energy: -529.644970 where: bonds (distance) C4'-P energy: -99.095 bonds (distance) P-C4' energy: -122.724 flat angles C4'-P-C4' energy: -119.245 flat angles P-C4'-P energy: -78.941 tors. eta vs tors. theta energy: -109.640 Dist. restrs. and SS energy: 7.647 (S_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: 258 Temperature: 1.300000 Total energy: -1316.678674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.678674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.075787 (E_RNA) where: Base-Base interactions energy: -837.478 where: short stacking energy: -357.365 Base-Backbone interact. energy: -0.672 local terms energy: -493.925482 where: bonds (distance) C4'-P energy: -122.098 bonds (distance) P-C4' energy: -120.215 flat angles C4'-P-C4' energy: -119.384 flat angles P-C4'-P energy: -51.872 tors. eta vs tors. theta energy: -80.356 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1377.427710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.427710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.794166 (E_RNA) where: Base-Base interactions energy: -957.495 where: short stacking energy: -394.989 Base-Backbone interact. energy: 0.550 local terms energy: -437.849649 where: bonds (distance) C4'-P energy: -102.224 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -101.675 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -96.861 Dist. restrs. and SS energy: 17.366 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2417.140599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.140599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.693951 (E_RNA) where: Base-Base interactions energy: -1630.326 where: short stacking energy: -706.199 Base-Backbone interact. energy: -4.246 local terms energy: -788.122116 where: bonds (distance) C4'-P energy: -137.582 bonds (distance) P-C4' energy: -149.670 flat angles C4'-P-C4' energy: -157.697 flat angles P-C4'-P energy: -112.558 tors. eta vs tors. theta energy: -230.615 Dist. restrs. and SS energy: 5.553 (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: 259 Temperature: 0.950000 Total energy: -2333.422184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.422184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.140860 (E_RNA) where: Base-Base interactions energy: -1591.839 where: short stacking energy: -663.611 Base-Backbone interact. energy: -5.202 local terms energy: -740.099840 where: bonds (distance) C4'-P energy: -143.809 bonds (distance) P-C4' energy: -137.518 flat angles C4'-P-C4' energy: -145.806 flat angles P-C4'-P energy: -102.770 tors. eta vs tors. theta energy: -210.198 Dist. restrs. and SS energy: 3.719 (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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2151.213118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.213118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.479805 (E_RNA) where: Base-Base interactions energy: -1436.933 where: short stacking energy: -615.209 Base-Backbone interact. energy: -5.771 local terms energy: -710.775496 where: bonds (distance) C4'-P energy: -130.121 bonds (distance) P-C4' energy: -140.707 flat angles C4'-P-C4' energy: -155.973 flat angles P-C4'-P energy: -101.214 tors. eta vs tors. theta energy: -182.761 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2111.961394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.961394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.984755 (E_RNA) where: Base-Base interactions energy: -1425.057 where: short stacking energy: -638.593 Base-Backbone interact. energy: 2.277 local terms energy: -691.204761 where: bonds (distance) C4'-P energy: -118.285 bonds (distance) P-C4' energy: -143.573 flat angles C4'-P-C4' energy: -142.100 flat angles P-C4'-P energy: -93.455 tors. eta vs tors. theta energy: -193.792 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1954.750919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.750919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.502136 (E_RNA) where: Base-Base interactions energy: -1278.295 where: short stacking energy: -552.717 Base-Backbone interact. energy: -4.751 local terms energy: -680.455557 where: bonds (distance) C4'-P energy: -125.847 bonds (distance) P-C4' energy: -153.601 flat angles C4'-P-C4' energy: -136.437 flat angles P-C4'-P energy: -93.505 tors. eta vs tors. theta energy: -171.064 Dist. restrs. and SS energy: 8.751 (S_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: 259 Temperature: 1.150000 Total energy: -1832.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.314251 (E_RNA) where: Base-Base interactions energy: -1209.901 where: short stacking energy: -508.397 Base-Backbone interact. energy: 0.848 local terms energy: -628.261078 where: bonds (distance) C4'-P energy: -116.613 bonds (distance) P-C4' energy: -123.639 flat angles C4'-P-C4' energy: -144.430 flat angles P-C4'-P energy: -88.258 tors. eta vs tors. theta energy: -155.321 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1578.292955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.292955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.445315 (E_RNA) where: Base-Base interactions energy: -1015.675 where: short stacking energy: -430.043 Base-Backbone interact. energy: -3.576 local terms energy: -563.194533 where: bonds (distance) C4'-P energy: -123.279 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -125.906 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -110.249 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1468.244880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.244880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.785688 (E_RNA) where: Base-Base interactions energy: -971.182 where: short stacking energy: -431.702 Base-Backbone interact. energy: -3.255 local terms energy: -507.348579 where: bonds (distance) C4'-P energy: -100.828 bonds (distance) P-C4' energy: -112.458 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -105.908 Dist. restrs. and SS energy: 13.541 (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: 259 Temperature: 1.300000 Total energy: -1354.906445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.906445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.069811 (E_RNA) where: Base-Base interactions energy: -891.173 where: short stacking energy: -371.578 Base-Backbone interact. energy: 3.642 local terms energy: -480.538646 where: bonds (distance) C4'-P energy: -109.107 bonds (distance) P-C4' energy: -97.823 flat angles C4'-P-C4' energy: -123.716 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -88.399 Dist. restrs. and SS energy: 13.163 (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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1406.384453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.384453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.972077 (E_RNA) where: Base-Base interactions energy: -943.623 where: short stacking energy: -412.310 Base-Backbone interact. energy: 1.911 local terms energy: -480.261016 where: bonds (distance) C4'-P energy: -102.150 bonds (distance) P-C4' energy: -108.509 flat angles C4'-P-C4' energy: -137.186 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: 15.588 (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: 260 Temperature: 0.900000 Total energy: -2478.388641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.388641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.242565 (E_RNA) where: Base-Base interactions energy: -1707.892 where: short stacking energy: -749.243 Base-Backbone interact. energy: -3.471 local terms energy: -774.879482 where: bonds (distance) C4'-P energy: -127.654 bonds (distance) P-C4' energy: -140.923 flat angles C4'-P-C4' energy: -162.480 flat angles P-C4'-P energy: -105.933 tors. eta vs tors. theta energy: -237.890 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2324.548814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.548814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.847250 (E_RNA) where: Base-Base interactions energy: -1593.912 where: short stacking energy: -690.720 Base-Backbone interact. energy: -5.706 local terms energy: -727.228436 where: bonds (distance) C4'-P energy: -141.023 bonds (distance) P-C4' energy: -131.352 flat angles C4'-P-C4' energy: -134.342 flat angles P-C4'-P energy: -108.071 tors. eta vs tors. theta energy: -212.440 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2116.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.209104 (E_RNA) where: Base-Base interactions energy: -1424.298 where: short stacking energy: -616.883 Base-Backbone interact. energy: -1.544 local terms energy: -691.366557 where: bonds (distance) C4'-P energy: -126.882 bonds (distance) P-C4' energy: -139.317 flat angles C4'-P-C4' energy: -152.776 flat angles P-C4'-P energy: -106.715 tors. eta vs tors. theta energy: -165.676 Dist. restrs. and SS energy: 0.941 (S_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: -2058.478172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.478172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.824288 (E_RNA) where: Base-Base interactions energy: -1379.994 where: short stacking energy: -618.292 Base-Backbone interact. energy: -1.233 local terms energy: -678.596739 where: bonds (distance) C4'-P energy: -131.152 bonds (distance) P-C4' energy: -116.045 flat angles C4'-P-C4' energy: -153.087 flat angles P-C4'-P energy: -92.272 tors. eta vs tors. theta energy: -186.041 Dist. restrs. and SS energy: 1.346 (S_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: 260 Temperature: 1.100000 Total energy: -1958.456291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.456291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.030071 (E_RNA) where: Base-Base interactions energy: -1332.215 where: short stacking energy: -554.976 Base-Backbone interact. energy: -1.751 local terms energy: -632.064807 where: bonds (distance) C4'-P energy: -108.029 bonds (distance) P-C4' energy: -132.264 flat angles C4'-P-C4' energy: -137.566 flat angles P-C4'-P energy: -91.911 tors. eta vs tors. theta energy: -162.295 Dist. restrs. and SS energy: 7.574 (S_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: 260 Temperature: 1.150000 Total energy: -1786.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.114364 (E_RNA) where: Base-Base interactions energy: -1194.542 where: short stacking energy: -531.893 Base-Backbone interact. energy: 1.462 local terms energy: -595.033781 where: bonds (distance) C4'-P energy: -124.006 bonds (distance) P-C4' energy: -117.670 flat angles C4'-P-C4' energy: -121.996 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -143.335 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1608.202763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.202763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.111279 (E_RNA) where: Base-Base interactions energy: -1020.036 where: short stacking energy: -434.729 Base-Backbone interact. energy: 1.319 local terms energy: -596.394001 where: bonds (distance) C4'-P energy: -119.219 bonds (distance) P-C4' energy: -134.926 flat angles C4'-P-C4' energy: -157.880 flat angles P-C4'-P energy: -67.527 tors. eta vs tors. theta energy: -116.842 Dist. restrs. and SS energy: 6.909 (S_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: 260 Temperature: 1.250000 Total energy: -1504.018815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.018815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.811646 (E_RNA) where: Base-Base interactions energy: -1008.922 where: short stacking energy: -448.424 Base-Backbone interact. energy: -2.820 local terms energy: -495.069993 where: bonds (distance) C4'-P energy: -100.215 bonds (distance) P-C4' energy: -123.127 flat angles C4'-P-C4' energy: -116.562 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -95.204 Dist. restrs. and SS energy: 2.793 (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: 260 Temperature: 1.300000 Total energy: -1424.498208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.498208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.616226 (E_RNA) where: Base-Base interactions energy: -970.516 where: short stacking energy: -379.676 Base-Backbone interact. energy: -7.011 local terms energy: -463.089436 where: bonds (distance) C4'-P energy: -91.122 bonds (distance) P-C4' energy: -101.687 flat angles C4'-P-C4' energy: -130.849 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: 16.118 (S_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: -1312.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.966625 (E_RNA) where: Base-Base interactions energy: -848.677 where: short stacking energy: -373.234 Base-Backbone interact. energy: 3.986 local terms energy: -481.275320 where: bonds (distance) C4'-P energy: -93.917 bonds (distance) P-C4' energy: -128.655 flat angles C4'-P-C4' energy: -113.083 flat angles P-C4'-P energy: -67.066 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: 13.149 (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: 261 Temperature: 0.900000 Total energy: -2462.894390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.894390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.603989 (E_RNA) where: Base-Base interactions energy: -1691.900 where: short stacking energy: -721.129 Base-Backbone interact. energy: -3.316 local terms energy: -775.388044 where: bonds (distance) C4'-P energy: -143.189 bonds (distance) P-C4' energy: -148.120 flat angles C4'-P-C4' energy: -145.770 flat angles P-C4'-P energy: -103.417 tors. eta vs tors. theta energy: -234.893 Dist. restrs. and SS energy: 7.710 (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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2321.642570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.642570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.318152 (E_RNA) where: Base-Base interactions energy: -1607.096 where: short stacking energy: -666.098 Base-Backbone interact. energy: -6.198 local terms energy: -713.023244 where: bonds (distance) C4'-P energy: -126.268 bonds (distance) P-C4' energy: -135.257 flat angles C4'-P-C4' energy: -157.190 flat angles P-C4'-P energy: -95.349 tors. eta vs tors. theta energy: -198.959 Dist. restrs. and SS energy: 4.676 (S_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: 261 Temperature: 1.000000 Total energy: -2149.222302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.222302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.931981 (E_RNA) where: Base-Base interactions energy: -1448.175 where: short stacking energy: -621.255 Base-Backbone interact. energy: -3.264 local terms energy: -699.493399 where: bonds (distance) C4'-P energy: -139.991 bonds (distance) P-C4' energy: -139.064 flat angles C4'-P-C4' energy: -128.999 flat angles P-C4'-P energy: -103.249 tors. eta vs tors. theta energy: -188.191 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2001.615701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.615701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.540037 (E_RNA) where: Base-Base interactions energy: -1350.843 where: short stacking energy: -577.484 Base-Backbone interact. energy: -5.681 local terms energy: -652.015515 where: bonds (distance) C4'-P energy: -117.236 bonds (distance) P-C4' energy: -136.916 flat angles C4'-P-C4' energy: -145.065 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -160.093 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2029.280324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.280324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.667515 (E_RNA) where: Base-Base interactions energy: -1364.506 where: short stacking energy: -602.367 Base-Backbone interact. energy: -0.817 local terms energy: -666.344211 where: bonds (distance) C4'-P energy: -119.712 bonds (distance) P-C4' energy: -124.840 flat angles C4'-P-C4' energy: -146.368 flat angles P-C4'-P energy: -97.632 tors. eta vs tors. theta energy: -177.792 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1837.188456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.188456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.728173 (E_RNA) where: Base-Base interactions energy: -1220.217 where: short stacking energy: -497.582 Base-Backbone interact. energy: -5.741 local terms energy: -612.770284 where: bonds (distance) C4'-P energy: -119.030 bonds (distance) P-C4' energy: -127.648 flat angles C4'-P-C4' energy: -149.145 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -145.947 Dist. restrs. and SS energy: 1.540 (S_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: 261 Temperature: 1.200000 Total energy: -1631.397830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.397830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.572832 (E_RNA) where: Base-Base interactions energy: -1074.931 where: short stacking energy: -443.408 Base-Backbone interact. energy: 7.639 local terms energy: -571.280113 where: bonds (distance) C4'-P energy: -119.300 bonds (distance) P-C4' energy: -127.478 flat angles C4'-P-C4' energy: -112.536 flat angles P-C4'-P energy: -83.665 tors. eta vs tors. theta energy: -128.300 Dist. restrs. and SS energy: 7.175 (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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1538.660633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.660633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.800345 (E_RNA) where: Base-Base interactions energy: -1006.923 where: short stacking energy: -458.227 Base-Backbone interact. energy: -4.507 local terms energy: -532.370632 where: bonds (distance) C4'-P energy: -106.418 bonds (distance) P-C4' energy: -113.559 flat angles C4'-P-C4' energy: -122.924 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -121.493 Dist. restrs. and SS energy: 5.140 (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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1411.894503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.894503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.042882 (E_RNA) where: Base-Base interactions energy: -926.502 where: short stacking energy: -389.634 Base-Backbone interact. energy: 3.088 local terms energy: -496.629282 where: bonds (distance) C4'-P energy: -118.588 bonds (distance) P-C4' energy: -128.737 flat angles C4'-P-C4' energy: -108.318 flat angles P-C4'-P energy: -73.585 tors. eta vs tors. theta energy: -67.401 Dist. restrs. and SS energy: 8.148 (S_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: -1306.990962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.990962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.905811 (E_RNA) where: Base-Base interactions energy: -842.389 where: short stacking energy: -361.474 Base-Backbone interact. energy: 2.315 local terms energy: -479.831039 where: bonds (distance) C4'-P energy: -104.554 bonds (distance) P-C4' energy: -103.100 flat angles C4'-P-C4' energy: -122.548 flat angles P-C4'-P energy: -79.052 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 12.915 (S_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: 262 Temperature: 0.900000 Total energy: -2452.425674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.425674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.739022 (E_RNA) where: Base-Base interactions energy: -1683.966 where: short stacking energy: -719.068 Base-Backbone interact. energy: -1.214 local terms energy: -774.559478 where: bonds (distance) C4'-P energy: -137.844 bonds (distance) P-C4' energy: -145.872 flat angles C4'-P-C4' energy: -152.447 flat angles P-C4'-P energy: -106.983 tors. eta vs tors. theta energy: -231.414 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2336.947004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.662377 (E_RNA) where: Base-Base interactions energy: -1617.503 where: short stacking energy: -674.734 Base-Backbone interact. energy: -8.188 local terms energy: -714.971473 where: bonds (distance) C4'-P energy: -127.309 bonds (distance) P-C4' energy: -127.628 flat angles C4'-P-C4' energy: -152.083 flat angles P-C4'-P energy: -108.281 tors. eta vs tors. theta energy: -199.670 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2167.271721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.271721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.109507 (E_RNA) where: Base-Base interactions energy: -1490.636 where: short stacking energy: -595.856 Base-Backbone interact. energy: -4.873 local terms energy: -673.600618 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -131.928 flat angles C4'-P-C4' energy: -147.721 flat angles P-C4'-P energy: -103.315 tors. eta vs tors. theta energy: -184.870 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2033.248059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.127783 (E_RNA) where: Base-Base interactions energy: -1344.225 where: short stacking energy: -608.464 Base-Backbone interact. energy: -4.728 local terms energy: -689.175616 where: bonds (distance) C4'-P energy: -133.047 bonds (distance) P-C4' energy: -127.857 flat angles C4'-P-C4' energy: -143.456 flat angles P-C4'-P energy: -98.547 tors. eta vs tors. theta energy: -186.268 Dist. restrs. and SS energy: 4.880 (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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1992.883942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.883942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.850962 (E_RNA) where: Base-Base interactions energy: -1337.341 where: short stacking energy: -601.451 Base-Backbone interact. energy: -1.142 local terms energy: -657.368442 where: bonds (distance) C4'-P energy: -124.306 bonds (distance) P-C4' energy: -112.646 flat angles C4'-P-C4' energy: -143.043 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -184.676 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1809.070313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.070313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.897517 (E_RNA) where: Base-Base interactions energy: -1190.872 where: short stacking energy: -529.694 Base-Backbone interact. energy: -4.088 local terms energy: -615.937558 where: bonds (distance) C4'-P energy: -104.552 bonds (distance) P-C4' energy: -108.056 flat angles C4'-P-C4' energy: -150.537 flat angles P-C4'-P energy: -92.899 tors. eta vs tors. theta energy: -159.893 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1630.597073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.597073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.195396 (E_RNA) where: Base-Base interactions energy: -1064.938 where: short stacking energy: -468.017 Base-Backbone interact. energy: 5.999 local terms energy: -576.256134 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -119.865 flat angles C4'-P-C4' energy: -128.918 flat angles P-C4'-P energy: -84.697 tors. eta vs tors. theta energy: -128.896 Dist. restrs. and SS energy: 4.598 (S_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: 262 Temperature: 1.250000 Total energy: -1462.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.665816 (E_RNA) where: Base-Base interactions energy: -944.533 where: short stacking energy: -432.009 Base-Backbone interact. energy: -1.586 local terms energy: -526.546153 where: bonds (distance) C4'-P energy: -98.412 bonds (distance) P-C4' energy: -123.098 flat angles C4'-P-C4' energy: -130.613 flat angles P-C4'-P energy: -75.251 tors. eta vs tors. theta energy: -99.172 Dist. restrs. and SS energy: 10.376 (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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1365.101818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.101818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.203002 (E_RNA) where: Base-Base interactions energy: -899.790 where: short stacking energy: -386.626 Base-Backbone interact. energy: -0.130 local terms energy: -473.282430 where: bonds (distance) C4'-P energy: -92.415 bonds (distance) P-C4' energy: -109.245 flat angles C4'-P-C4' energy: -114.684 flat angles P-C4'-P energy: -77.956 tors. eta vs tors. theta energy: -78.983 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1252.200257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.200257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.948047 (E_RNA) where: Base-Base interactions energy: -852.577 where: short stacking energy: -351.918 Base-Backbone interact. energy: -2.825 local terms energy: -404.546499 where: bonds (distance) C4'-P energy: -83.604 bonds (distance) P-C4' energy: -111.189 flat angles C4'-P-C4' energy: -98.799 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: 7.748 (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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2455.373737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.499501 (E_RNA) where: Base-Base interactions energy: -1657.898 where: short stacking energy: -730.417 Base-Backbone interact. energy: -3.493 local terms energy: -802.108308 where: bonds (distance) C4'-P energy: -149.916 bonds (distance) P-C4' energy: -137.575 flat angles C4'-P-C4' energy: -171.226 flat angles P-C4'-P energy: -104.112 tors. eta vs tors. theta energy: -239.280 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: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2338.825176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.825176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.335303 (E_RNA) where: Base-Base interactions energy: -1601.743 where: short stacking energy: -653.583 Base-Backbone interact. energy: -5.520 local terms energy: -734.072472 where: bonds (distance) C4'-P energy: -124.566 bonds (distance) P-C4' energy: -146.013 flat angles C4'-P-C4' energy: -152.602 flat angles P-C4'-P energy: -104.721 tors. eta vs tors. theta energy: -206.170 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2128.126354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.126354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.316728 (E_RNA) where: Base-Base interactions energy: -1432.078 where: short stacking energy: -609.513 Base-Backbone interact. energy: -3.628 local terms energy: -694.610698 where: bonds (distance) C4'-P energy: -136.231 bonds (distance) P-C4' energy: -136.600 flat angles C4'-P-C4' energy: -141.047 flat angles P-C4'-P energy: -101.909 tors. eta vs tors. theta energy: -178.823 Dist. restrs. and SS energy: 2.190 (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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2039.679036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.679036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.151469 (E_RNA) where: Base-Base interactions energy: -1386.362 where: short stacking energy: -580.755 Base-Backbone interact. energy: 1.039 local terms energy: -658.828224 where: bonds (distance) C4'-P energy: -119.538 bonds (distance) P-C4' energy: -126.017 flat angles C4'-P-C4' energy: -138.715 flat angles P-C4'-P energy: -94.411 tors. eta vs tors. theta energy: -180.146 Dist. restrs. and SS energy: 4.472 (S_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: 263 Temperature: 1.100000 Total energy: -2002.430643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.430643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.391849 (E_RNA) where: Base-Base interactions energy: -1371.190 where: short stacking energy: -584.997 Base-Backbone interact. energy: -0.833 local terms energy: -632.369102 where: bonds (distance) C4'-P energy: -110.579 bonds (distance) P-C4' energy: -117.724 flat angles C4'-P-C4' energy: -136.105 flat angles P-C4'-P energy: -86.334 tors. eta vs tors. theta energy: -181.627 Dist. restrs. and SS energy: 1.961 (S_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: 263 Temperature: 1.150000 Total energy: -1813.964757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.964757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.068105 (E_RNA) where: Base-Base interactions energy: -1178.057 where: short stacking energy: -495.411 Base-Backbone interact. energy: -2.816 local terms energy: -636.194755 where: bonds (distance) C4'-P energy: -132.037 bonds (distance) P-C4' energy: -108.283 flat angles C4'-P-C4' energy: -150.073 flat angles P-C4'-P energy: -102.925 tors. eta vs tors. theta energy: -142.877 Dist. restrs. and SS energy: 3.103 (S_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: 263 Temperature: 1.200000 Total energy: -1598.935276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.935276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.452892 (E_RNA) where: Base-Base interactions energy: -1039.698 where: short stacking energy: -460.239 Base-Backbone interact. energy: -0.464 local terms energy: -564.291068 where: bonds (distance) C4'-P energy: -122.853 bonds (distance) P-C4' energy: -136.203 flat angles C4'-P-C4' energy: -119.608 flat angles P-C4'-P energy: -61.539 tors. eta vs tors. theta energy: -124.088 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1424.633288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.357232 (E_RNA) where: Base-Base interactions energy: -931.584 where: short stacking energy: -416.371 Base-Backbone interact. energy: 4.562 local terms energy: -507.334685 where: bonds (distance) C4'-P energy: -103.121 bonds (distance) P-C4' energy: -98.624 flat angles C4'-P-C4' energy: -141.510 flat angles P-C4'-P energy: -57.590 tors. eta vs tors. theta energy: -106.490 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1371.907144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.907144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.748807 (E_RNA) where: Base-Base interactions energy: -890.331 where: short stacking energy: -383.003 Base-Backbone interact. energy: -1.646 local terms energy: -491.772313 where: bonds (distance) C4'-P energy: -107.460 bonds (distance) P-C4' energy: -120.224 flat angles C4'-P-C4' energy: -113.008 flat angles P-C4'-P energy: -80.298 tors. eta vs tors. theta energy: -70.782 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1282.844733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.844733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.577901 (E_RNA) where: Base-Base interactions energy: -874.609 where: short stacking energy: -375.090 Base-Backbone interact. energy: 8.850 local terms energy: -429.819648 where: bonds (distance) C4'-P energy: -101.983 bonds (distance) P-C4' energy: -105.340 flat angles C4'-P-C4' energy: -101.948 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 12.733 (S_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: 264 Temperature: 0.900000 Total energy: -2459.393502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.393502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.459846 (E_RNA) where: Base-Base interactions energy: -1664.803 where: short stacking energy: -752.331 Base-Backbone interact. energy: -5.261 local terms energy: -796.395584 where: bonds (distance) C4'-P energy: -140.689 bonds (distance) P-C4' energy: -143.607 flat angles C4'-P-C4' energy: -165.689 flat angles P-C4'-P energy: -106.968 tors. eta vs tors. theta energy: -239.443 Dist. restrs. and SS energy: 7.066 (S_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: 264 Temperature: 0.950000 Total energy: -2350.006804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.638094 (E_RNA) where: Base-Base interactions energy: -1597.152 where: short stacking energy: -668.224 Base-Backbone interact. energy: -6.995 local terms energy: -748.491789 where: bonds (distance) C4'-P energy: -135.913 bonds (distance) P-C4' energy: -152.855 flat angles C4'-P-C4' energy: -152.838 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -211.614 Dist. restrs. and SS energy: 2.631 (S_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: 264 Temperature: 1.000000 Total energy: -2092.178382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.178382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.794405 (E_RNA) where: Base-Base interactions energy: -1397.947 where: short stacking energy: -591.200 Base-Backbone interact. energy: -2.209 local terms energy: -693.638389 where: bonds (distance) C4'-P energy: -134.762 bonds (distance) P-C4' energy: -153.837 flat angles C4'-P-C4' energy: -140.561 flat angles P-C4'-P energy: -99.548 tors. eta vs tors. theta energy: -164.930 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2044.101540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.101540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.522301 (E_RNA) where: Base-Base interactions energy: -1375.292 where: short stacking energy: -604.385 Base-Backbone interact. energy: 1.705 local terms energy: -674.935114 where: bonds (distance) C4'-P energy: -116.112 bonds (distance) P-C4' energy: -138.073 flat angles C4'-P-C4' energy: -149.704 flat angles P-C4'-P energy: -90.662 tors. eta vs tors. theta energy: -180.384 Dist. restrs. and SS energy: 4.421 (S_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: 264 Temperature: 1.100000 Total energy: -1996.816593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.816593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.030611 (E_RNA) where: Base-Base interactions energy: -1350.402 where: short stacking energy: -586.408 Base-Backbone interact. energy: 0.623 local terms energy: -648.251442 where: bonds (distance) C4'-P energy: -115.167 bonds (distance) P-C4' energy: -123.657 flat angles C4'-P-C4' energy: -145.117 flat angles P-C4'-P energy: -91.027 tors. eta vs tors. theta energy: -173.283 Dist. restrs. and SS energy: 1.214 (S_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: -1831.861161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.861161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.871725 (E_RNA) where: Base-Base interactions energy: -1215.699 where: short stacking energy: -526.636 Base-Backbone interact. energy: -3.096 local terms energy: -615.076627 where: bonds (distance) C4'-P energy: -131.655 bonds (distance) P-C4' energy: -135.891 flat angles C4'-P-C4' energy: -123.667 flat angles P-C4'-P energy: -71.305 tors. eta vs tors. theta energy: -152.559 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1573.225977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.225977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.959890 (E_RNA) where: Base-Base interactions energy: -1016.465 where: short stacking energy: -457.405 Base-Backbone interact. energy: 5.717 local terms energy: -569.211540 where: bonds (distance) C4'-P energy: -104.424 bonds (distance) P-C4' energy: -126.403 flat angles C4'-P-C4' energy: -132.984 flat angles P-C4'-P energy: -80.112 tors. eta vs tors. theta energy: -125.289 Dist. restrs. and SS energy: 6.734 (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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1435.630736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.630736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.347325 (E_RNA) where: Base-Base interactions energy: -918.195 where: short stacking energy: -398.180 Base-Backbone interact. energy: 4.654 local terms energy: -535.806320 where: bonds (distance) C4'-P energy: -131.188 bonds (distance) P-C4' energy: -124.540 flat angles C4'-P-C4' energy: -124.245 flat angles P-C4'-P energy: -71.941 tors. eta vs tors. theta energy: -83.893 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1402.681109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.681109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.043079 (E_RNA) where: Base-Base interactions energy: -911.754 where: short stacking energy: -380.106 Base-Backbone interact. energy: -1.921 local terms energy: -497.367930 where: bonds (distance) C4'-P energy: -100.707 bonds (distance) P-C4' energy: -113.702 flat angles C4'-P-C4' energy: -128.152 flat angles P-C4'-P energy: -67.755 tors. eta vs tors. theta energy: -87.052 Dist. restrs. and SS energy: 8.362 (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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1243.775589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.775589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.407941 (E_RNA) where: Base-Base interactions energy: -841.646 where: short stacking energy: -364.550 Base-Backbone interact. energy: 1.669 local terms energy: -424.430461 where: bonds (distance) C4'-P energy: -93.972 bonds (distance) P-C4' energy: -100.545 flat angles C4'-P-C4' energy: -106.492 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 20.632 (S_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: 265 Temperature: 0.900000 Total energy: -2449.639839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.639839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.377417 (E_RNA) where: Base-Base interactions energy: -1670.519 where: short stacking energy: -746.636 Base-Backbone interact. energy: -2.302 local terms energy: -785.555712 where: bonds (distance) C4'-P energy: -148.126 bonds (distance) P-C4' energy: -135.677 flat angles C4'-P-C4' energy: -162.020 flat angles P-C4'-P energy: -108.499 tors. eta vs tors. theta energy: -231.234 Dist. restrs. and SS energy: 8.738 (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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2368.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.779964 (E_RNA) where: Base-Base interactions energy: -1623.926 where: short stacking energy: -683.319 Base-Backbone interact. energy: -4.407 local terms energy: -742.446273 where: bonds (distance) C4'-P energy: -149.766 bonds (distance) P-C4' energy: -117.363 flat angles C4'-P-C4' energy: -154.563 flat angles P-C4'-P energy: -110.618 tors. eta vs tors. theta energy: -210.136 Dist. restrs. and SS energy: 2.189 (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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2134.022988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.022988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.129851 (E_RNA) where: Base-Base interactions energy: -1422.622 where: short stacking energy: -624.242 Base-Backbone interact. energy: 4.169 local terms energy: -717.676709 where: bonds (distance) C4'-P energy: -135.032 bonds (distance) P-C4' energy: -135.114 flat angles C4'-P-C4' energy: -155.631 flat angles P-C4'-P energy: -106.800 tors. eta vs tors. theta energy: -185.099 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2078.928129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.928129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.176739 (E_RNA) where: Base-Base interactions energy: -1407.533 where: short stacking energy: -623.704 Base-Backbone interact. energy: -1.561 local terms energy: -672.082941 where: bonds (distance) C4'-P energy: -130.225 bonds (distance) P-C4' energy: -132.522 flat angles C4'-P-C4' energy: -138.014 flat angles P-C4'-P energy: -90.743 tors. eta vs tors. theta energy: -180.579 Dist. restrs. and SS energy: 2.249 (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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2001.418409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.418409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.950679 (E_RNA) where: Base-Base interactions energy: -1375.236 where: short stacking energy: -576.496 Base-Backbone interact. energy: 1.012 local terms energy: -632.726509 where: bonds (distance) C4'-P energy: -106.491 bonds (distance) P-C4' energy: -129.107 flat angles C4'-P-C4' energy: -136.855 flat angles P-C4'-P energy: -81.555 tors. eta vs tors. theta energy: -178.719 Dist. restrs. and SS energy: 5.532 (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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1833.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.927317 (E_RNA) where: Base-Base interactions energy: -1204.748 where: short stacking energy: -512.608 Base-Backbone interact. energy: -4.784 local terms energy: -626.394928 where: bonds (distance) C4'-P energy: -118.024 bonds (distance) P-C4' energy: -119.505 flat angles C4'-P-C4' energy: -138.954 flat angles P-C4'-P energy: -96.359 tors. eta vs tors. theta energy: -153.553 Dist. restrs. and SS energy: 2.528 (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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1564.773650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.773650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.848146 (E_RNA) where: Base-Base interactions energy: -1006.026 where: short stacking energy: -453.675 Base-Backbone interact. energy: -2.696 local terms energy: -560.126216 where: bonds (distance) C4'-P energy: -122.281 bonds (distance) P-C4' energy: -126.731 flat angles C4'-P-C4' energy: -113.152 flat angles P-C4'-P energy: -81.582 tors. eta vs tors. theta energy: -116.381 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1426.039503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.039503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.596882 (E_RNA) where: Base-Base interactions energy: -954.703 where: short stacking energy: -426.528 Base-Backbone interact. energy: -2.764 local terms energy: -484.129742 where: bonds (distance) C4'-P energy: -96.464 bonds (distance) P-C4' energy: -93.849 flat angles C4'-P-C4' energy: -123.090 flat angles P-C4'-P energy: -67.917 tors. eta vs tors. theta energy: -102.810 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1431.565210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.565210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.836399 (E_RNA) where: Base-Base interactions energy: -915.163 where: short stacking energy: -412.595 Base-Backbone interact. energy: 0.911 local terms energy: -530.584621 where: bonds (distance) C4'-P energy: -106.154 bonds (distance) P-C4' energy: -116.886 flat angles C4'-P-C4' energy: -106.252 flat angles P-C4'-P energy: -85.139 tors. eta vs tors. theta energy: -116.153 Dist. restrs. and SS energy: 13.271 (S_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: 265 Temperature: 1.350000 Total energy: -1260.924627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.924627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.694846 (E_RNA) where: Base-Base interactions energy: -829.116 where: short stacking energy: -332.419 Base-Backbone interact. energy: -2.707 local terms energy: -441.872206 where: bonds (distance) C4'-P energy: -120.120 bonds (distance) P-C4' energy: -109.560 flat angles C4'-P-C4' energy: -93.059 flat angles P-C4'-P energy: -60.984 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 12.770 (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: 266 Temperature: 0.900000 Total energy: -2456.055414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.055414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.707090 (E_RNA) where: Base-Base interactions energy: -1673.922 where: short stacking energy: -721.830 Base-Backbone interact. energy: -6.368 local terms energy: -783.416439 where: bonds (distance) C4'-P energy: -134.807 bonds (distance) P-C4' energy: -141.579 flat angles C4'-P-C4' energy: -160.576 flat angles P-C4'-P energy: -115.580 tors. eta vs tors. theta energy: -230.873 Dist. restrs. and SS energy: 7.652 (S_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: 266 Temperature: 0.950000 Total energy: -2342.367404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.367404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.174136 (E_RNA) where: Base-Base interactions energy: -1612.091 where: short stacking energy: -667.192 Base-Backbone interact. energy: -8.402 local terms energy: -727.681020 where: bonds (distance) C4'-P energy: -136.292 bonds (distance) P-C4' energy: -126.782 flat angles C4'-P-C4' energy: -141.989 flat angles P-C4'-P energy: -108.610 tors. eta vs tors. theta energy: -214.009 Dist. restrs. and SS energy: 5.807 (S_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: 266 Temperature: 1.000000 Total energy: -2127.196579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.196579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.283409 (E_RNA) where: Base-Base interactions energy: -1431.667 where: short stacking energy: -621.969 Base-Backbone interact. energy: -3.188 local terms energy: -694.429107 where: bonds (distance) C4'-P energy: -135.068 bonds (distance) P-C4' energy: -137.423 flat angles C4'-P-C4' energy: -144.220 flat angles P-C4'-P energy: -98.098 tors. eta vs tors. theta energy: -179.620 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2067.910064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.910064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.298654 (E_RNA) where: Base-Base interactions energy: -1385.893 where: short stacking energy: -602.805 Base-Backbone interact. energy: -5.815 local terms energy: -678.590226 where: bonds (distance) C4'-P energy: -107.223 bonds (distance) P-C4' energy: -144.517 flat angles C4'-P-C4' energy: -138.059 flat angles P-C4'-P energy: -101.902 tors. eta vs tors. theta energy: -186.889 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1975.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.196562 (E_RNA) where: Base-Base interactions energy: -1324.991 where: short stacking energy: -583.745 Base-Backbone interact. energy: -3.705 local terms energy: -661.500432 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -125.825 flat angles C4'-P-C4' energy: -139.843 flat angles P-C4'-P energy: -93.056 tors. eta vs tors. theta energy: -172.586 Dist. restrs. and SS energy: 14.644 (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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1863.501366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.501366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.438937 (E_RNA) where: Base-Base interactions energy: -1266.694 where: short stacking energy: -535.286 Base-Backbone interact. energy: -2.636 local terms energy: -597.109180 where: bonds (distance) C4'-P energy: -105.569 bonds (distance) P-C4' energy: -120.096 flat angles C4'-P-C4' energy: -129.016 flat angles P-C4'-P energy: -95.287 tors. eta vs tors. theta energy: -147.141 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1570.641138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.641138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.128443 (E_RNA) where: Base-Base interactions energy: -1031.112 where: short stacking energy: -475.382 Base-Backbone interact. energy: -0.587 local terms energy: -546.428717 where: bonds (distance) C4'-P energy: -102.813 bonds (distance) P-C4' energy: -126.169 flat angles C4'-P-C4' energy: -123.097 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -114.007 Dist. restrs. and SS energy: 7.487 (S_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: 266 Temperature: 1.250000 Total energy: -1436.190076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.190076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.482397 (E_RNA) where: Base-Base interactions energy: -927.010 where: short stacking energy: -418.021 Base-Backbone interact. energy: -3.686 local terms energy: -523.786080 where: bonds (distance) C4'-P energy: -119.047 bonds (distance) P-C4' energy: -103.169 flat angles C4'-P-C4' energy: -119.600 flat angles P-C4'-P energy: -74.295 tors. eta vs tors. theta energy: -107.675 Dist. restrs. and SS energy: 18.292 (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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1427.175957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.175957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.699761 (E_RNA) where: Base-Base interactions energy: -941.328 where: short stacking energy: -412.547 Base-Backbone interact. energy: -0.935 local terms energy: -489.436924 where: bonds (distance) C4'-P energy: -96.134 bonds (distance) P-C4' energy: -103.701 flat angles C4'-P-C4' energy: -123.396 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -109.794 Dist. restrs. and SS energy: 4.524 (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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1284.640578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.640578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.130193 (E_RNA) where: Base-Base interactions energy: -866.991 where: short stacking energy: -368.043 Base-Backbone interact. energy: 0.407 local terms energy: -437.545933 where: bonds (distance) C4'-P energy: -103.459 bonds (distance) P-C4' energy: -102.322 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 19.490 (S_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: 267 Temperature: 0.900000 Total energy: -2489.351075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.351075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.446539 (E_RNA) where: Base-Base interactions energy: -1718.340 where: short stacking energy: -745.594 Base-Backbone interact. energy: -3.168 local terms energy: -775.938714 where: bonds (distance) C4'-P energy: -147.971 bonds (distance) P-C4' energy: -119.550 flat angles C4'-P-C4' energy: -164.858 flat angles P-C4'-P energy: -112.964 tors. eta vs tors. theta energy: -230.595 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2363.483560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.483560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.754748 (E_RNA) where: Base-Base interactions energy: -1634.276 where: short stacking energy: -692.903 Base-Backbone interact. energy: -5.643 local terms energy: -724.835412 where: bonds (distance) C4'-P energy: -132.937 bonds (distance) P-C4' energy: -127.105 flat angles C4'-P-C4' energy: -145.263 flat angles P-C4'-P energy: -109.554 tors. eta vs tors. theta energy: -209.975 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2165.271359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.271359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.349334 (E_RNA) where: Base-Base interactions energy: -1455.262 where: short stacking energy: -623.956 Base-Backbone interact. energy: -3.752 local terms energy: -707.334656 where: bonds (distance) C4'-P energy: -118.725 bonds (distance) P-C4' energy: -141.873 flat angles C4'-P-C4' energy: -156.963 flat angles P-C4'-P energy: -93.873 tors. eta vs tors. theta energy: -195.901 Dist. restrs. and SS energy: 1.078 (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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2049.492679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.492679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.887787 (E_RNA) where: Base-Base interactions energy: -1390.453 where: short stacking energy: -602.845 Base-Backbone interact. energy: -2.797 local terms energy: -658.638016 where: bonds (distance) C4'-P energy: -119.771 bonds (distance) P-C4' energy: -128.703 flat angles C4'-P-C4' energy: -139.406 flat angles P-C4'-P energy: -91.653 tors. eta vs tors. theta energy: -179.106 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2000.885030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.885030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.244093 (E_RNA) where: Base-Base interactions energy: -1313.143 where: short stacking energy: -592.695 Base-Backbone interact. energy: 1.858 local terms energy: -702.959756 where: bonds (distance) C4'-P energy: -141.879 bonds (distance) P-C4' energy: -135.790 flat angles C4'-P-C4' energy: -158.512 flat angles P-C4'-P energy: -88.879 tors. eta vs tors. theta energy: -177.899 Dist. restrs. and SS energy: 13.359 (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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1872.674494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.674494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.390723 (E_RNA) where: Base-Base interactions energy: -1234.122 where: short stacking energy: -508.000 Base-Backbone interact. energy: -3.444 local terms energy: -638.824979 where: bonds (distance) C4'-P energy: -153.061 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -134.526 flat angles P-C4'-P energy: -83.267 tors. eta vs tors. theta energy: -144.466 Dist. restrs. and SS energy: 3.716 (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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1564.325182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.325182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.401301 (E_RNA) where: Base-Base interactions energy: -987.037 where: short stacking energy: -440.887 Base-Backbone interact. energy: 1.771 local terms energy: -588.136027 where: bonds (distance) C4'-P energy: -119.938 bonds (distance) P-C4' energy: -130.069 flat angles C4'-P-C4' energy: -137.041 flat angles P-C4'-P energy: -95.241 tors. eta vs tors. theta energy: -105.847 Dist. restrs. and SS energy: 9.076 (S_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: 267 Temperature: 1.250000 Total energy: -1434.184823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.184823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.403827 (E_RNA) where: Base-Base interactions energy: -927.859 where: short stacking energy: -380.540 Base-Backbone interact. energy: 2.442 local terms energy: -519.986391 where: bonds (distance) C4'-P energy: -113.656 bonds (distance) P-C4' energy: -123.341 flat angles C4'-P-C4' energy: -116.557 flat angles P-C4'-P energy: -78.000 tors. eta vs tors. theta energy: -88.433 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1424.096641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.096641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.924650 (E_RNA) where: Base-Base interactions energy: -923.176 where: short stacking energy: -367.484 Base-Backbone interact. energy: -3.511 local terms energy: -503.237566 where: bonds (distance) C4'-P energy: -127.805 bonds (distance) P-C4' energy: -125.344 flat angles C4'-P-C4' energy: -115.077 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 5.828 (S_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: 267 Temperature: 1.350000 Total energy: -1253.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.522592 (E_RNA) where: Base-Base interactions energy: -801.259 where: short stacking energy: -343.875 Base-Backbone interact. energy: 0.736 local terms energy: -461.999458 where: bonds (distance) C4'-P energy: -96.719 bonds (distance) P-C4' energy: -108.601 flat angles C4'-P-C4' energy: -112.250 flat angles P-C4'-P energy: -78.785 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 9.351 (S_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: -2441.248839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.248839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.759659 (E_RNA) where: Base-Base interactions energy: -1667.976 where: short stacking energy: -741.360 Base-Backbone interact. energy: -3.410 local terms energy: -777.374045 where: bonds (distance) C4'-P energy: -141.296 bonds (distance) P-C4' energy: -133.785 flat angles C4'-P-C4' energy: -165.535 flat angles P-C4'-P energy: -102.823 tors. eta vs tors. theta energy: -233.935 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2350.738680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.738680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.933888 (E_RNA) where: Base-Base interactions energy: -1609.349 where: short stacking energy: -672.653 Base-Backbone interact. energy: -7.342 local terms energy: -738.242805 where: bonds (distance) C4'-P energy: -124.964 bonds (distance) P-C4' energy: -139.075 flat angles C4'-P-C4' energy: -164.228 flat angles P-C4'-P energy: -101.804 tors. eta vs tors. theta energy: -208.172 Dist. restrs. and SS energy: 4.195 (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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2152.760997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.760997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.064032 (E_RNA) where: Base-Base interactions energy: -1455.050 where: short stacking energy: -629.282 Base-Backbone interact. energy: -1.043 local terms energy: -697.971162 where: bonds (distance) C4'-P energy: -120.487 bonds (distance) P-C4' energy: -147.287 flat angles C4'-P-C4' energy: -147.937 flat angles P-C4'-P energy: -97.208 tors. eta vs tors. theta energy: -185.053 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2041.946540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.946540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.562161 (E_RNA) where: Base-Base interactions energy: -1373.992 where: short stacking energy: -566.163 Base-Backbone interact. energy: -2.288 local terms energy: -668.281621 where: bonds (distance) C4'-P energy: -124.621 bonds (distance) P-C4' energy: -135.467 flat angles C4'-P-C4' energy: -143.884 flat angles P-C4'-P energy: -100.616 tors. eta vs tors. theta energy: -163.694 Dist. restrs. and SS energy: 2.616 (S_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: 268 Temperature: 1.100000 Total energy: -1943.604496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.604496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.932372 (E_RNA) where: Base-Base interactions energy: -1293.678 where: short stacking energy: -582.041 Base-Backbone interact. energy: -1.675 local terms energy: -667.579798 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -125.239 flat angles C4'-P-C4' energy: -142.633 flat angles P-C4'-P energy: -98.125 tors. eta vs tors. theta energy: -179.787 Dist. restrs. and SS energy: 19.328 (S_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: 268 Temperature: 1.150000 Total energy: -1878.443831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.443831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.871790 (E_RNA) where: Base-Base interactions energy: -1277.479 where: short stacking energy: -524.323 Base-Backbone interact. energy: -1.497 local terms energy: -601.896032 where: bonds (distance) C4'-P energy: -109.042 bonds (distance) P-C4' energy: -108.594 flat angles C4'-P-C4' energy: -141.446 flat angles P-C4'-P energy: -100.394 tors. eta vs tors. theta energy: -142.420 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1598.397859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.397859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.804414 (E_RNA) where: Base-Base interactions energy: -1006.311 where: short stacking energy: -461.251 Base-Backbone interact. energy: 0.867 local terms energy: -597.360175 where: bonds (distance) C4'-P energy: -120.522 bonds (distance) P-C4' energy: -137.069 flat angles C4'-P-C4' energy: -121.640 flat angles P-C4'-P energy: -86.059 tors. eta vs tors. theta energy: -132.070 Dist. restrs. and SS energy: 4.407 (S_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: 268 Temperature: 1.250000 Total energy: -1442.922793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.922793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.659855 (E_RNA) where: Base-Base interactions energy: -922.464 where: short stacking energy: -393.047 Base-Backbone interact. energy: 0.597 local terms energy: -531.793099 where: bonds (distance) C4'-P energy: -105.407 bonds (distance) P-C4' energy: -122.412 flat angles C4'-P-C4' energy: -138.152 flat angles P-C4'-P energy: -69.239 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1441.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.195491 (E_RNA) where: Base-Base interactions energy: -945.771 where: short stacking energy: -390.985 Base-Backbone interact. energy: -1.550 local terms energy: -495.874612 where: bonds (distance) C4'-P energy: -106.837 bonds (distance) P-C4' energy: -111.543 flat angles C4'-P-C4' energy: -119.181 flat angles P-C4'-P energy: -74.081 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: 1.905 (S_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: -1265.134247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.134247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.176227 (E_RNA) where: Base-Base interactions energy: -794.066 where: short stacking energy: -335.179 Base-Backbone interact. energy: -4.142 local terms energy: -477.967557 where: bonds (distance) C4'-P energy: -113.727 bonds (distance) P-C4' energy: -108.239 flat angles C4'-P-C4' energy: -123.160 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -78.775 Dist. restrs. and SS energy: 11.042 (S_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: -2479.942588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.942588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.802146 (E_RNA) where: Base-Base interactions energy: -1690.192 where: short stacking energy: -745.265 Base-Backbone interact. energy: -2.619 local terms energy: -793.990846 where: bonds (distance) C4'-P energy: -144.026 bonds (distance) P-C4' energy: -143.454 flat angles C4'-P-C4' energy: -168.513 flat angles P-C4'-P energy: -99.032 tors. eta vs tors. theta energy: -238.966 Dist. restrs. and SS energy: 6.860 (S_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: -2338.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.355329 (E_RNA) where: Base-Base interactions energy: -1605.719 where: short stacking energy: -668.979 Base-Backbone interact. energy: -7.477 local terms energy: -729.159739 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -133.554 flat angles C4'-P-C4' energy: -161.568 flat angles P-C4'-P energy: -97.566 tors. eta vs tors. theta energy: -200.633 Dist. restrs. and SS energy: 4.195 (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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2176.302103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.302103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.008684 (E_RNA) where: Base-Base interactions energy: -1498.070 where: short stacking energy: -662.557 Base-Backbone interact. energy: -3.359 local terms energy: -677.579378 where: bonds (distance) C4'-P energy: -121.449 bonds (distance) P-C4' energy: -119.844 flat angles C4'-P-C4' energy: -155.011 flat angles P-C4'-P energy: -93.148 tors. eta vs tors. theta energy: -188.128 Dist. restrs. and SS energy: 2.707 (S_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: -2076.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.699534 (E_RNA) where: Base-Base interactions energy: -1408.895 where: short stacking energy: -608.219 Base-Backbone interact. energy: -2.493 local terms energy: -666.311913 where: bonds (distance) C4'-P energy: -114.919 bonds (distance) P-C4' energy: -125.228 flat angles C4'-P-C4' energy: -144.786 flat angles P-C4'-P energy: -96.530 tors. eta vs tors. theta energy: -184.849 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1918.045972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.045972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.398854 (E_RNA) where: Base-Base interactions energy: -1276.530 where: short stacking energy: -566.901 Base-Backbone interact. energy: -2.500 local terms energy: -653.369659 where: bonds (distance) C4'-P energy: -140.863 bonds (distance) P-C4' energy: -123.438 flat angles C4'-P-C4' energy: -139.304 flat angles P-C4'-P energy: -83.945 tors. eta vs tors. theta energy: -165.820 Dist. restrs. and SS energy: 14.353 (S_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: 269 Temperature: 1.150000 Total energy: -1910.982706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.982706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.684592 (E_RNA) where: Base-Base interactions energy: -1287.342 where: short stacking energy: -550.924 Base-Backbone interact. energy: -0.856 local terms energy: -626.486593 where: bonds (distance) C4'-P energy: -102.606 bonds (distance) P-C4' energy: -120.064 flat angles C4'-P-C4' energy: -142.049 flat angles P-C4'-P energy: -86.595 tors. eta vs tors. theta energy: -175.173 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1561.119810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.119810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.077966 (E_RNA) where: Base-Base interactions energy: -1009.704 where: short stacking energy: -445.538 Base-Backbone interact. energy: -2.919 local terms energy: -550.455661 where: bonds (distance) C4'-P energy: -122.369 bonds (distance) P-C4' energy: -127.198 flat angles C4'-P-C4' energy: -101.987 flat angles P-C4'-P energy: -76.033 tors. eta vs tors. theta energy: -122.869 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1495.712823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.874638 (E_RNA) where: Base-Base interactions energy: -966.969 where: short stacking energy: -419.539 Base-Backbone interact. energy: -0.434 local terms energy: -534.472187 where: bonds (distance) C4'-P energy: -107.538 bonds (distance) P-C4' energy: -117.228 flat angles C4'-P-C4' energy: -124.172 flat angles P-C4'-P energy: -80.680 tors. eta vs tors. theta energy: -104.854 Dist. restrs. and SS energy: 6.162 (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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1383.754335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.422547 (E_RNA) where: Base-Base interactions energy: -877.014 where: short stacking energy: -387.784 Base-Backbone interact. energy: 3.392 local terms energy: -524.800401 where: bonds (distance) C4'-P energy: -118.946 bonds (distance) P-C4' energy: -118.274 flat angles C4'-P-C4' energy: -115.541 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 14.668 (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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1280.734114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.734114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.415240 (E_RNA) where: Base-Base interactions energy: -833.131 where: short stacking energy: -372.353 Base-Backbone interact. energy: 6.760 local terms energy: -465.044172 where: bonds (distance) C4'-P energy: -94.108 bonds (distance) P-C4' energy: -115.716 flat angles C4'-P-C4' energy: -118.845 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -86.045 Dist. restrs. and SS energy: 10.681 (S_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: -2453.314450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.314450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.234578 (E_RNA) where: Base-Base interactions energy: -1673.683 where: short stacking energy: -718.677 Base-Backbone interact. energy: -4.327 local terms energy: -782.223819 where: bonds (distance) C4'-P energy: -141.110 bonds (distance) P-C4' energy: -139.401 flat angles C4'-P-C4' energy: -165.744 flat angles P-C4'-P energy: -106.651 tors. eta vs tors. theta energy: -229.319 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2353.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.746996 (E_RNA) where: Base-Base interactions energy: -1634.013 where: short stacking energy: -668.647 Base-Backbone interact. energy: -5.921 local terms energy: -716.813022 where: bonds (distance) C4'-P energy: -130.240 bonds (distance) P-C4' energy: -132.251 flat angles C4'-P-C4' energy: -144.393 flat angles P-C4'-P energy: -93.798 tors. eta vs tors. theta energy: -216.130 Dist. restrs. and SS energy: 3.672 (S_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: 270 Temperature: 1.000000 Total energy: -2185.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.055518 (E_RNA) where: Base-Base interactions energy: -1465.149 where: short stacking energy: -638.153 Base-Backbone interact. energy: 0.425 local terms energy: -724.331322 where: bonds (distance) C4'-P energy: -136.326 bonds (distance) P-C4' energy: -125.031 flat angles C4'-P-C4' energy: -167.849 flat angles P-C4'-P energy: -104.313 tors. eta vs tors. theta energy: -190.812 Dist. restrs. and SS energy: 3.807 (S_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: -2076.004033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.004033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.930277 (E_RNA) where: Base-Base interactions energy: -1412.678 where: short stacking energy: -598.963 Base-Backbone interact. energy: -2.742 local terms energy: -664.510552 where: bonds (distance) C4'-P energy: -125.483 bonds (distance) P-C4' energy: -139.525 flat angles C4'-P-C4' energy: -139.806 flat angles P-C4'-P energy: -81.030 tors. eta vs tors. theta energy: -178.667 Dist. restrs. and SS energy: 3.926 (S_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: -1980.103420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.103420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.944576 (E_RNA) where: Base-Base interactions energy: -1337.788 where: short stacking energy: -560.153 Base-Backbone interact. energy: 3.388 local terms energy: -647.544301 where: bonds (distance) C4'-P energy: -106.618 bonds (distance) P-C4' energy: -134.161 flat angles C4'-P-C4' energy: -155.941 flat angles P-C4'-P energy: -91.707 tors. eta vs tors. theta energy: -159.117 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1833.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.311599 (E_RNA) where: Base-Base interactions energy: -1231.344 where: short stacking energy: -543.219 Base-Backbone interact. energy: -0.213 local terms energy: -609.754492 where: bonds (distance) C4'-P energy: -111.454 bonds (distance) P-C4' energy: -134.578 flat angles C4'-P-C4' energy: -129.215 flat angles P-C4'-P energy: -79.518 tors. eta vs tors. theta energy: -154.990 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1636.227481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.227481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.683243 (E_RNA) where: Base-Base interactions energy: -1098.570 where: short stacking energy: -475.874 Base-Backbone interact. energy: -0.601 local terms energy: -539.512104 where: bonds (distance) C4'-P energy: -100.656 bonds (distance) P-C4' energy: -109.373 flat angles C4'-P-C4' energy: -135.185 flat angles P-C4'-P energy: -63.025 tors. eta vs tors. theta energy: -131.272 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1541.182835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.182835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.610944 (E_RNA) where: Base-Base interactions energy: -992.671 where: short stacking energy: -428.834 Base-Backbone interact. energy: 0.901 local terms energy: -551.840988 where: bonds (distance) C4'-P energy: -113.270 bonds (distance) P-C4' energy: -120.177 flat angles C4'-P-C4' energy: -110.348 flat angles P-C4'-P energy: -86.283 tors. eta vs tors. theta energy: -121.763 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1358.847529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.847529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.724612 (E_RNA) where: Base-Base interactions energy: -890.985 where: short stacking energy: -400.172 Base-Backbone interact. energy: -2.251 local terms energy: -483.488711 where: bonds (distance) C4'-P energy: -99.218 bonds (distance) P-C4' energy: -111.645 flat angles C4'-P-C4' energy: -117.641 flat angles P-C4'-P energy: -57.994 tors. eta vs tors. theta energy: -96.990 Dist. restrs. and SS energy: 17.877 (S_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: -1358.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.152031 (E_RNA) where: Base-Base interactions energy: -876.958 where: short stacking energy: -378.648 Base-Backbone interact. energy: 1.379 local terms energy: -492.572668 where: bonds (distance) C4'-P energy: -117.292 bonds (distance) P-C4' energy: -120.716 flat angles C4'-P-C4' energy: -119.358 flat angles P-C4'-P energy: -66.466 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 9.916 (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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2461.828089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.746494 (E_RNA) where: Base-Base interactions energy: -1691.030 where: short stacking energy: -723.500 Base-Backbone interact. energy: -4.454 local terms energy: -774.262225 where: bonds (distance) C4'-P energy: -128.298 bonds (distance) P-C4' energy: -143.032 flat angles C4'-P-C4' energy: -153.697 flat angles P-C4'-P energy: -119.411 tors. eta vs tors. theta energy: -229.824 Dist. restrs. and SS energy: 7.918 (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: 271 Temperature: 0.950000 Total energy: -2315.906476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.906476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.885739 (E_RNA) where: Base-Base interactions energy: -1588.612 where: short stacking energy: -662.175 Base-Backbone interact. energy: -6.412 local terms energy: -726.861352 where: bonds (distance) C4'-P energy: -123.820 bonds (distance) P-C4' energy: -119.569 flat angles C4'-P-C4' energy: -170.165 flat angles P-C4'-P energy: -109.272 tors. eta vs tors. theta energy: -204.036 Dist. restrs. and SS energy: 5.979 (S_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: 271 Temperature: 1.000000 Total energy: -2158.708498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.708498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.839063 (E_RNA) where: Base-Base interactions energy: -1463.962 where: short stacking energy: -639.437 Base-Backbone interact. energy: 9.844 local terms energy: -706.721381 where: bonds (distance) C4'-P energy: -135.649 bonds (distance) P-C4' energy: -128.620 flat angles C4'-P-C4' energy: -159.969 flat angles P-C4'-P energy: -93.585 tors. eta vs tors. theta energy: -188.899 Dist. restrs. and SS energy: 2.131 (S_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: -2119.034789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.034789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.058488 (E_RNA) where: Base-Base interactions energy: -1417.498 where: short stacking energy: -619.653 Base-Backbone interact. energy: -5.999 local terms energy: -697.561278 where: bonds (distance) C4'-P energy: -136.893 bonds (distance) P-C4' energy: -128.895 flat angles C4'-P-C4' energy: -142.852 flat angles P-C4'-P energy: -95.970 tors. eta vs tors. theta energy: -192.951 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2007.386786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.386786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.525774 (E_RNA) where: Base-Base interactions energy: -1356.459 where: short stacking energy: -577.499 Base-Backbone interact. energy: -2.699 local terms energy: -652.367591 where: bonds (distance) C4'-P energy: -119.522 bonds (distance) P-C4' energy: -131.619 flat angles C4'-P-C4' energy: -131.752 flat angles P-C4'-P energy: -94.569 tors. eta vs tors. theta energy: -174.906 Dist. restrs. and SS energy: 4.139 (S_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: 271 Temperature: 1.150000 Total energy: -1844.638474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.638474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.849905 (E_RNA) where: Base-Base interactions energy: -1244.234 where: short stacking energy: -527.457 Base-Backbone interact. energy: -1.984 local terms energy: -608.631794 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -110.702 flat angles C4'-P-C4' energy: -120.393 flat angles P-C4'-P energy: -93.124 tors. eta vs tors. theta energy: -157.523 Dist. restrs. and SS energy: 10.211 (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: 271 Temperature: 1.200000 Total energy: -1585.351346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.351346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.410505 (E_RNA) where: Base-Base interactions energy: -1026.991 where: short stacking energy: -457.070 Base-Backbone interact. energy: -0.894 local terms energy: -560.524604 where: bonds (distance) C4'-P energy: -91.453 bonds (distance) P-C4' energy: -124.250 flat angles C4'-P-C4' energy: -133.375 flat angles P-C4'-P energy: -86.899 tors. eta vs tors. theta energy: -124.548 Dist. restrs. and SS energy: 3.059 (S_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: 271 Temperature: 1.250000 Total energy: -1456.760001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.760001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.400170 (E_RNA) where: Base-Base interactions energy: -928.269 where: short stacking energy: -405.321 Base-Backbone interact. energy: -0.906 local terms energy: -530.224779 where: bonds (distance) C4'-P energy: -123.904 bonds (distance) P-C4' energy: -119.914 flat angles C4'-P-C4' energy: -109.599 flat angles P-C4'-P energy: -72.150 tors. eta vs tors. theta energy: -104.657 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1316.340199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.340199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.066459 (E_RNA) where: Base-Base interactions energy: -860.064 where: short stacking energy: -383.094 Base-Backbone interact. energy: -1.316 local terms energy: -479.686637 where: bonds (distance) C4'-P energy: -94.581 bonds (distance) P-C4' energy: -121.425 flat angles C4'-P-C4' energy: -128.183 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -87.776 Dist. restrs. and SS energy: 24.726 (S_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: -1347.400184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.400184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.834861 (E_RNA) where: Base-Base interactions energy: -886.613 where: short stacking energy: -375.710 Base-Backbone interact. energy: 4.010 local terms energy: -472.232177 where: bonds (distance) C4'-P energy: -91.316 bonds (distance) P-C4' energy: -126.880 flat angles C4'-P-C4' energy: -109.326 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 7.435 (S_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: -2453.551599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.551599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.756143 (E_RNA) where: Base-Base interactions energy: -1690.619 where: short stacking energy: -735.688 Base-Backbone interact. energy: -6.894 local terms energy: -763.242849 where: bonds (distance) C4'-P energy: -109.043 bonds (distance) P-C4' energy: -147.158 flat angles C4'-P-C4' energy: -160.229 flat angles P-C4'-P energy: -116.749 tors. eta vs tors. theta energy: -230.063 Dist. restrs. and SS energy: 7.205 (S_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: -2338.712616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.746760 (E_RNA) where: Base-Base interactions energy: -1629.456 where: short stacking energy: -696.090 Base-Backbone interact. energy: -2.492 local terms energy: -709.798078 where: bonds (distance) C4'-P energy: -130.948 bonds (distance) P-C4' energy: -132.417 flat angles C4'-P-C4' energy: -150.230 flat angles P-C4'-P energy: -89.289 tors. eta vs tors. theta energy: -206.914 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2184.638490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.638490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.988556 (E_RNA) where: Base-Base interactions energy: -1476.413 where: short stacking energy: -641.796 Base-Backbone interact. energy: 0.416 local terms energy: -709.991950 where: bonds (distance) C4'-P energy: -136.393 bonds (distance) P-C4' energy: -136.088 flat angles C4'-P-C4' energy: -145.364 flat angles P-C4'-P energy: -105.816 tors. eta vs tors. theta energy: -186.331 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2152.063313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.063313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.451138 (E_RNA) where: Base-Base interactions energy: -1464.980 where: short stacking energy: -614.094 Base-Backbone interact. energy: -4.103 local terms energy: -684.368620 where: bonds (distance) C4'-P energy: -125.952 bonds (distance) P-C4' energy: -138.988 flat angles C4'-P-C4' energy: -154.945 flat angles P-C4'-P energy: -83.063 tors. eta vs tors. theta energy: -181.420 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: 272 Temperature: 1.100000 Total energy: -1952.062706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.062706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.507513 (E_RNA) where: Base-Base interactions energy: -1347.170 where: short stacking energy: -539.322 Base-Backbone interact. energy: -1.745 local terms energy: -605.592453 where: bonds (distance) C4'-P energy: -113.497 bonds (distance) P-C4' energy: -126.441 flat angles C4'-P-C4' energy: -123.654 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -170.988 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1820.066441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.066441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.078134 (E_RNA) where: Base-Base interactions energy: -1223.050 where: short stacking energy: -522.262 Base-Backbone interact. energy: 0.115 local terms energy: -612.142440 where: bonds (distance) C4'-P energy: -117.774 bonds (distance) P-C4' energy: -115.032 flat angles C4'-P-C4' energy: -132.855 flat angles P-C4'-P energy: -93.871 tors. eta vs tors. theta energy: -152.610 Dist. restrs. and SS energy: 15.012 (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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1657.061798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.061798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.105024 (E_RNA) where: Base-Base interactions energy: -1078.452 where: short stacking energy: -487.959 Base-Backbone interact. energy: -2.146 local terms energy: -578.507169 where: bonds (distance) C4'-P energy: -115.763 bonds (distance) P-C4' energy: -113.946 flat angles C4'-P-C4' energy: -128.056 flat angles P-C4'-P energy: -70.316 tors. eta vs tors. theta energy: -150.425 Dist. restrs. and SS energy: 2.043 (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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1434.486474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.486474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.197997 (E_RNA) where: Base-Base interactions energy: -921.465 where: short stacking energy: -394.206 Base-Backbone interact. energy: 1.336 local terms energy: -517.069186 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -120.901 flat angles C4'-P-C4' energy: -123.792 flat angles P-C4'-P energy: -68.069 tors. eta vs tors. theta energy: -89.667 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1318.432366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.432366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.299567 (E_RNA) where: Base-Base interactions energy: -884.000 where: short stacking energy: -402.812 Base-Backbone interact. energy: -0.313 local terms energy: -452.986309 where: bonds (distance) C4'-P energy: -107.642 bonds (distance) P-C4' energy: -106.958 flat angles C4'-P-C4' energy: -99.363 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: 18.867 (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: 272 Temperature: 1.350000 Total energy: -1307.220848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.121606 (E_RNA) where: Base-Base interactions energy: -854.677 where: short stacking energy: -387.319 Base-Backbone interact. energy: -4.563 local terms energy: -466.881326 where: bonds (distance) C4'-P energy: -104.547 bonds (distance) P-C4' energy: -92.987 flat angles C4'-P-C4' energy: -114.635 flat angles P-C4'-P energy: -73.375 tors. eta vs tors. theta energy: -81.338 Dist. restrs. and SS energy: 18.901 (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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2469.477297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.477297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.750493 (E_RNA) where: Base-Base interactions energy: -1686.913 where: short stacking energy: -725.819 Base-Backbone interact. energy: -6.489 local terms energy: -783.348537 where: bonds (distance) C4'-P energy: -139.089 bonds (distance) P-C4' energy: -136.360 flat angles C4'-P-C4' energy: -169.171 flat angles P-C4'-P energy: -111.339 tors. eta vs tors. theta energy: -227.390 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2375.897913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.897913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.120553 (E_RNA) where: Base-Base interactions energy: -1657.303 where: short stacking energy: -665.276 Base-Backbone interact. energy: -7.822 local terms energy: -713.995050 where: bonds (distance) C4'-P energy: -120.776 bonds (distance) P-C4' energy: -130.265 flat angles C4'-P-C4' energy: -152.854 flat angles P-C4'-P energy: -95.862 tors. eta vs tors. theta energy: -214.238 Dist. restrs. and SS energy: 3.223 (S_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: 273 Temperature: 1.000000 Total energy: -2153.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.720610 (E_RNA) where: Base-Base interactions energy: -1440.144 where: short stacking energy: -644.989 Base-Backbone interact. energy: -3.458 local terms energy: -713.118938 where: bonds (distance) C4'-P energy: -131.838 bonds (distance) P-C4' energy: -136.685 flat angles C4'-P-C4' energy: -153.021 flat angles P-C4'-P energy: -93.596 tors. eta vs tors. theta energy: -197.979 Dist. restrs. and SS energy: 3.466 (S_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: 273 Temperature: 1.050000 Total energy: -2135.631496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.631496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.767350 (E_RNA) where: Base-Base interactions energy: -1461.021 where: short stacking energy: -589.990 Base-Backbone interact. energy: -3.130 local terms energy: -673.616920 where: bonds (distance) C4'-P energy: -137.618 bonds (distance) P-C4' energy: -142.526 flat angles C4'-P-C4' energy: -138.244 flat angles P-C4'-P energy: -89.066 tors. eta vs tors. theta energy: -166.164 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2005.530703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.530703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.887485 (E_RNA) where: Base-Base interactions energy: -1344.046 where: short stacking energy: -562.182 Base-Backbone interact. energy: -1.526 local terms energy: -662.316042 where: bonds (distance) C4'-P energy: -130.652 bonds (distance) P-C4' energy: -120.460 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -97.576 tors. eta vs tors. theta energy: -172.250 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1837.535840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.535840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.436212 (E_RNA) where: Base-Base interactions energy: -1262.115 where: short stacking energy: -544.052 Base-Backbone interact. energy: 0.986 local terms energy: -591.307469 where: bonds (distance) C4'-P energy: -99.128 bonds (distance) P-C4' energy: -136.234 flat angles C4'-P-C4' energy: -118.294 flat angles P-C4'-P energy: -80.939 tors. eta vs tors. theta energy: -156.713 Dist. restrs. and SS energy: 14.900 (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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1590.277608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.277608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.764832 (E_RNA) where: Base-Base interactions energy: -1026.456 where: short stacking energy: -437.265 Base-Backbone interact. energy: 3.161 local terms energy: -569.469716 where: bonds (distance) C4'-P energy: -116.967 bonds (distance) P-C4' energy: -131.088 flat angles C4'-P-C4' energy: -137.219 flat angles P-C4'-P energy: -72.927 tors. eta vs tors. theta energy: -111.269 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1431.791069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.791069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.022769 (E_RNA) where: Base-Base interactions energy: -946.796 where: short stacking energy: -372.494 Base-Backbone interact. energy: 1.069 local terms energy: -489.295942 where: bonds (distance) C4'-P energy: -105.619 bonds (distance) P-C4' energy: -119.561 flat angles C4'-P-C4' energy: -109.159 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -80.367 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1323.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.036442 (E_RNA) where: Base-Base interactions energy: -837.050 where: short stacking energy: -366.572 Base-Backbone interact. energy: -2.665 local terms energy: -494.321309 where: bonds (distance) C4'-P energy: -113.023 bonds (distance) P-C4' energy: -103.625 flat angles C4'-P-C4' energy: -129.048 flat angles P-C4'-P energy: -58.132 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 10.492 (S_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: -1267.125788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.125788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.502718 (E_RNA) where: Base-Base interactions energy: -819.959 where: short stacking energy: -352.723 Base-Backbone interact. energy: 0.480 local terms energy: -455.023298 where: bonds (distance) C4'-P energy: -94.617 bonds (distance) P-C4' energy: -118.172 flat angles C4'-P-C4' energy: -112.983 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -69.490 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2473.389536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.389536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.905242 (E_RNA) where: Base-Base interactions energy: -1687.465 where: short stacking energy: -748.071 Base-Backbone interact. energy: 1.208 local terms energy: -795.647972 where: bonds (distance) C4'-P energy: -144.847 bonds (distance) P-C4' energy: -141.794 flat angles C4'-P-C4' energy: -158.967 flat angles P-C4'-P energy: -107.277 tors. eta vs tors. theta energy: -242.762 Dist. restrs. and SS energy: 8.516 (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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2361.771935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.771935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.655034 (E_RNA) where: Base-Base interactions energy: -1632.386 where: short stacking energy: -653.016 Base-Backbone interact. energy: -1.439 local terms energy: -730.830712 where: bonds (distance) C4'-P energy: -140.112 bonds (distance) P-C4' energy: -137.553 flat angles C4'-P-C4' energy: -155.325 flat angles P-C4'-P energy: -100.559 tors. eta vs tors. theta energy: -197.282 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2197.603126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.603126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.522606 (E_RNA) where: Base-Base interactions energy: -1495.603 where: short stacking energy: -646.564 Base-Backbone interact. energy: 2.535 local terms energy: -706.455266 where: bonds (distance) C4'-P energy: -123.825 bonds (distance) P-C4' energy: -136.331 flat angles C4'-P-C4' energy: -155.686 flat angles P-C4'-P energy: -92.286 tors. eta vs tors. theta energy: -198.327 Dist. restrs. and SS energy: 1.919 (S_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: -2091.036402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.036402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.366713 (E_RNA) where: Base-Base interactions energy: -1392.530 where: short stacking energy: -602.036 Base-Backbone interact. energy: 0.640 local terms energy: -701.476405 where: bonds (distance) C4'-P energy: -124.663 bonds (distance) P-C4' energy: -129.078 flat angles C4'-P-C4' energy: -142.607 flat angles P-C4'-P energy: -107.310 tors. eta vs tors. theta energy: -197.818 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1942.436316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.436316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.390599 (E_RNA) where: Base-Base interactions energy: -1297.173 where: short stacking energy: -574.114 Base-Backbone interact. energy: -1.497 local terms energy: -664.720110 where: bonds (distance) C4'-P energy: -125.983 bonds (distance) P-C4' energy: -130.379 flat angles C4'-P-C4' energy: -132.205 flat angles P-C4'-P energy: -91.393 tors. eta vs tors. theta energy: -184.761 Dist. restrs. and SS energy: 20.954 (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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1890.873095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.873095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.087476 (E_RNA) where: Base-Base interactions energy: -1259.333 where: short stacking energy: -524.035 Base-Backbone interact. energy: -1.256 local terms energy: -632.499161 where: bonds (distance) C4'-P energy: -103.952 bonds (distance) P-C4' energy: -135.679 flat angles C4'-P-C4' energy: -141.838 flat angles P-C4'-P energy: -87.710 tors. eta vs tors. theta energy: -163.320 Dist. restrs. and SS energy: 2.214 (S_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: 274 Temperature: 1.200000 Total energy: -1519.218525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.598790 (E_RNA) where: Base-Base interactions energy: -950.575 where: short stacking energy: -429.411 Base-Backbone interact. energy: 0.224 local terms energy: -571.248410 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -120.650 flat angles C4'-P-C4' energy: -120.971 flat angles P-C4'-P energy: -87.919 tors. eta vs tors. theta energy: -118.221 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1478.238353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.238353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.994474 (E_RNA) where: Base-Base interactions energy: -968.389 where: short stacking energy: -427.934 Base-Backbone interact. energy: 2.107 local terms energy: -515.712515 where: bonds (distance) C4'-P energy: -109.622 bonds (distance) P-C4' energy: -112.074 flat angles C4'-P-C4' energy: -103.770 flat angles P-C4'-P energy: -75.531 tors. eta vs tors. theta energy: -114.716 Dist. restrs. and SS energy: 3.756 (S_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: 274 Temperature: 1.300000 Total energy: -1311.657462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.657462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.117130 (E_RNA) where: Base-Base interactions energy: -833.954 where: short stacking energy: -328.739 Base-Backbone interact. energy: -1.919 local terms energy: -480.244580 where: bonds (distance) C4'-P energy: -120.819 bonds (distance) P-C4' energy: -101.295 flat angles C4'-P-C4' energy: -109.497 flat angles P-C4'-P energy: -72.006 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 4.460 (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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1252.556932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.556932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.490234 (E_RNA) where: Base-Base interactions energy: -827.732 where: short stacking energy: -337.371 Base-Backbone interact. energy: 0.048 local terms energy: -443.805336 where: bonds (distance) C4'-P energy: -102.329 bonds (distance) P-C4' energy: -110.872 flat angles C4'-P-C4' energy: -108.695 flat angles P-C4'-P energy: -54.670 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 18.933 (S_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: -2444.737118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.737118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.699734 (E_RNA) where: Base-Base interactions energy: -1664.046 where: short stacking energy: -733.064 Base-Backbone interact. energy: -1.204 local terms energy: -788.449928 where: bonds (distance) C4'-P energy: -131.261 bonds (distance) P-C4' energy: -150.697 flat angles C4'-P-C4' energy: -157.295 flat angles P-C4'-P energy: -111.719 tors. eta vs tors. theta energy: -237.478 Dist. restrs. and SS energy: 8.963 (S_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: -2346.483817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.483817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.804158 (E_RNA) where: Base-Base interactions energy: -1591.043 where: short stacking energy: -662.079 Base-Backbone interact. energy: -4.795 local terms energy: -754.965555 where: bonds (distance) C4'-P energy: -144.612 bonds (distance) P-C4' energy: -135.745 flat angles C4'-P-C4' energy: -160.108 flat angles P-C4'-P energy: -106.742 tors. eta vs tors. theta energy: -207.758 Dist. restrs. and SS energy: 4.320 (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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2173.782256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.782256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.920912 (E_RNA) where: Base-Base interactions energy: -1476.887 where: short stacking energy: -610.096 Base-Backbone interact. energy: -3.447 local terms energy: -694.586831 where: bonds (distance) C4'-P energy: -137.407 bonds (distance) P-C4' energy: -139.080 flat angles C4'-P-C4' energy: -143.144 flat angles P-C4'-P energy: -90.332 tors. eta vs tors. theta energy: -184.624 Dist. restrs. and SS energy: 1.139 (S_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: -2094.977711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.977711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.215888 (E_RNA) where: Base-Base interactions energy: -1420.020 where: short stacking energy: -611.024 Base-Backbone interact. energy: -2.091 local terms energy: -675.104656 where: bonds (distance) C4'-P energy: -125.483 bonds (distance) P-C4' energy: -138.805 flat angles C4'-P-C4' energy: -138.062 flat angles P-C4'-P energy: -87.503 tors. eta vs tors. theta energy: -185.252 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1940.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.515405 (E_RNA) where: Base-Base interactions energy: -1311.436 where: short stacking energy: -566.106 Base-Backbone interact. energy: -2.204 local terms energy: -639.874994 where: bonds (distance) C4'-P energy: -106.548 bonds (distance) P-C4' energy: -136.703 flat angles C4'-P-C4' energy: -134.893 flat angles P-C4'-P energy: -90.714 tors. eta vs tors. theta energy: -171.016 Dist. restrs. and SS energy: 13.272 (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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1889.902830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.902830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.721176 (E_RNA) where: Base-Base interactions energy: -1277.272 where: short stacking energy: -552.521 Base-Backbone interact. energy: -3.716 local terms energy: -610.732865 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -106.760 flat angles C4'-P-C4' energy: -131.083 flat angles P-C4'-P energy: -99.540 tors. eta vs tors. theta energy: -160.144 Dist. restrs. and SS energy: 1.818 (S_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: 275 Temperature: 1.200000 Total energy: -1583.799170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.269745 (E_RNA) where: Base-Base interactions energy: -1004.512 where: short stacking energy: -459.728 Base-Backbone interact. energy: 3.139 local terms energy: -583.896564 where: bonds (distance) C4'-P energy: -121.353 bonds (distance) P-C4' energy: -124.317 flat angles C4'-P-C4' energy: -138.481 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -115.612 Dist. restrs. and SS energy: 1.471 (S_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: 275 Temperature: 1.250000 Total energy: -1564.451771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.451771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.365244 (E_RNA) where: Base-Base interactions energy: -1000.595 where: short stacking energy: -443.849 Base-Backbone interact. energy: 3.038 local terms energy: -570.808440 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -121.764 flat angles C4'-P-C4' energy: -138.152 flat angles P-C4'-P energy: -69.827 tors. eta vs tors. theta energy: -118.177 Dist. restrs. and SS energy: 3.913 (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: 275 Temperature: 1.300000 Total energy: -1324.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.246219 (E_RNA) where: Base-Base interactions energy: -857.697 where: short stacking energy: -375.487 Base-Backbone interact. energy: -0.234 local terms energy: -483.314723 where: bonds (distance) C4'-P energy: -98.985 bonds (distance) P-C4' energy: -115.149 flat angles C4'-P-C4' energy: -122.466 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -81.318 Dist. restrs. and SS energy: 16.265 (S_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: 275 Temperature: 1.350000 Total energy: -1260.392185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.392185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.632554 (E_RNA) where: Base-Base interactions energy: -824.892 where: short stacking energy: -385.079 Base-Backbone interact. energy: -4.819 local terms energy: -449.921664 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -113.447 flat angles C4'-P-C4' energy: -106.910 flat angles P-C4'-P energy: -70.848 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: 19.240 (S_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: -2451.987016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.987016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.726827 (E_RNA) where: Base-Base interactions energy: -1671.155 where: short stacking energy: -725.512 Base-Backbone interact. energy: -4.580 local terms energy: -783.991899 where: bonds (distance) C4'-P energy: -148.285 bonds (distance) P-C4' energy: -128.829 flat angles C4'-P-C4' energy: -165.811 flat angles P-C4'-P energy: -116.338 tors. eta vs tors. theta energy: -224.729 Dist. restrs. and SS energy: 7.740 (S_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: -2375.393869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.393869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.220524 (E_RNA) where: Base-Base interactions energy: -1620.704 where: short stacking energy: -654.279 Base-Backbone interact. energy: -8.722 local terms energy: -748.794154 where: bonds (distance) C4'-P energy: -129.041 bonds (distance) P-C4' energy: -135.171 flat angles C4'-P-C4' energy: -159.119 flat angles P-C4'-P energy: -119.823 tors. eta vs tors. theta energy: -205.640 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2156.012081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.012081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.568567 (E_RNA) where: Base-Base interactions energy: -1436.988 where: short stacking energy: -621.988 Base-Backbone interact. energy: -4.604 local terms energy: -715.976784 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -130.849 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -103.079 tors. eta vs tors. theta energy: -190.392 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: 276 Temperature: 1.050000 Total energy: -2069.542740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.542740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.445583 (E_RNA) where: Base-Base interactions energy: -1417.212 where: short stacking energy: -617.868 Base-Backbone interact. energy: -2.898 local terms energy: -655.335112 where: bonds (distance) C4'-P energy: -132.054 bonds (distance) P-C4' energy: -124.280 flat angles C4'-P-C4' energy: -135.440 flat angles P-C4'-P energy: -84.323 tors. eta vs tors. theta energy: -179.238 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1939.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.415586 (E_RNA) where: Base-Base interactions energy: -1305.830 where: short stacking energy: -573.151 Base-Backbone interact. energy: -1.912 local terms energy: -644.673566 where: bonds (distance) C4'-P energy: -125.406 bonds (distance) P-C4' energy: -105.241 flat angles C4'-P-C4' energy: -152.387 flat angles P-C4'-P energy: -92.877 tors. eta vs tors. theta energy: -168.763 Dist. restrs. and SS energy: 12.917 (S_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: 276 Temperature: 1.150000 Total energy: -1879.782059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.782059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.938069 (E_RNA) where: Base-Base interactions energy: -1248.860 where: short stacking energy: -526.401 Base-Backbone interact. energy: -2.266 local terms energy: -631.812339 where: bonds (distance) C4'-P energy: -128.817 bonds (distance) P-C4' energy: -117.677 flat angles C4'-P-C4' energy: -134.145 flat angles P-C4'-P energy: -79.296 tors. eta vs tors. theta energy: -171.878 Dist. restrs. and SS energy: 3.156 (S_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: 276 Temperature: 1.200000 Total energy: -1540.964800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.912013 (E_RNA) where: Base-Base interactions energy: -993.308 where: short stacking energy: -432.445 Base-Backbone interact. energy: -2.095 local terms energy: -547.508834 where: bonds (distance) C4'-P energy: -110.453 bonds (distance) P-C4' energy: -127.497 flat angles C4'-P-C4' energy: -116.915 flat angles P-C4'-P energy: -76.151 tors. eta vs tors. theta energy: -116.493 Dist. restrs. and SS energy: 1.947 (S_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: 276 Temperature: 1.250000 Total energy: -1575.398509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.398509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.510356 (E_RNA) where: Base-Base interactions energy: -993.880 where: short stacking energy: -467.354 Base-Backbone interact. energy: -1.217 local terms energy: -583.413550 where: bonds (distance) C4'-P energy: -107.889 bonds (distance) P-C4' energy: -136.378 flat angles C4'-P-C4' energy: -139.926 flat angles P-C4'-P energy: -79.467 tors. eta vs tors. theta energy: -119.753 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1329.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.445629 (E_RNA) where: Base-Base interactions energy: -844.181 where: short stacking energy: -350.708 Base-Backbone interact. energy: -1.989 local terms energy: -493.275791 where: bonds (distance) C4'-P energy: -128.468 bonds (distance) P-C4' energy: -103.004 flat angles C4'-P-C4' energy: -110.896 flat angles P-C4'-P energy: -76.968 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: 9.991 (S_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: 276 Temperature: 1.350000 Total energy: -1237.830137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.830137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.950782 (E_RNA) where: Base-Base interactions energy: -805.863 where: short stacking energy: -357.364 Base-Backbone interact. energy: 7.525 local terms energy: -463.612488 where: bonds (distance) C4'-P energy: -104.669 bonds (distance) P-C4' energy: -118.334 flat angles C4'-P-C4' energy: -105.446 flat angles P-C4'-P energy: -61.828 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: 24.121 (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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2447.262555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.262555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.920497 (E_RNA) where: Base-Base interactions energy: -1652.493 where: short stacking energy: -745.190 Base-Backbone interact. energy: -3.575 local terms energy: -798.852303 where: bonds (distance) C4'-P energy: -144.156 bonds (distance) P-C4' energy: -143.386 flat angles C4'-P-C4' energy: -166.678 flat angles P-C4'-P energy: -113.639 tors. eta vs tors. theta energy: -230.993 Dist. restrs. and SS energy: 7.658 (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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2349.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.752800 (E_RNA) where: Base-Base interactions energy: -1634.226 where: short stacking energy: -662.302 Base-Backbone interact. energy: -8.397 local terms energy: -711.129654 where: bonds (distance) C4'-P energy: -130.270 bonds (distance) P-C4' energy: -120.139 flat angles C4'-P-C4' energy: -155.541 flat angles P-C4'-P energy: -98.659 tors. eta vs tors. theta energy: -206.521 Dist. restrs. and SS energy: 4.660 (S_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: 277 Temperature: 1.000000 Total energy: -2139.172835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.172835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.780000 (E_RNA) where: Base-Base interactions energy: -1452.631 where: short stacking energy: -645.027 Base-Backbone interact. energy: -5.759 local terms energy: -682.390115 where: bonds (distance) C4'-P energy: -127.744 bonds (distance) P-C4' energy: -119.653 flat angles C4'-P-C4' energy: -153.665 flat angles P-C4'-P energy: -84.367 tors. eta vs tors. theta energy: -196.961 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2128.419261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.419261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.849845 (E_RNA) where: Base-Base interactions energy: -1430.208 where: short stacking energy: -628.675 Base-Backbone interact. energy: -1.416 local terms energy: -705.225440 where: bonds (distance) C4'-P energy: -114.945 bonds (distance) P-C4' energy: -138.994 flat angles C4'-P-C4' energy: -151.217 flat angles P-C4'-P energy: -110.163 tors. eta vs tors. theta energy: -189.906 Dist. restrs. and SS energy: 8.431 (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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1930.881290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.881290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.920389 (E_RNA) where: Base-Base interactions energy: -1279.970 where: short stacking energy: -573.922 Base-Backbone interact. energy: 0.818 local terms energy: -663.767909 where: bonds (distance) C4'-P energy: -128.953 bonds (distance) P-C4' energy: -128.691 flat angles C4'-P-C4' energy: -127.536 flat angles P-C4'-P energy: -99.905 tors. eta vs tors. theta energy: -178.683 Dist. restrs. and SS energy: 12.039 (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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1836.390446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.390446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.936523 (E_RNA) where: Base-Base interactions energy: -1239.957 where: short stacking energy: -525.139 Base-Backbone interact. energy: 0.740 local terms energy: -599.719125 where: bonds (distance) C4'-P energy: -111.849 bonds (distance) P-C4' energy: -121.670 flat angles C4'-P-C4' energy: -132.099 flat angles P-C4'-P energy: -83.897 tors. eta vs tors. theta energy: -150.204 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1568.885830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.885830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.159436 (E_RNA) where: Base-Base interactions energy: -1045.306 where: short stacking energy: -469.055 Base-Backbone interact. energy: 7.125 local terms energy: -532.979104 where: bonds (distance) C4'-P energy: -116.556 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -116.113 flat angles P-C4'-P energy: -62.219 tors. eta vs tors. theta energy: -122.758 Dist. restrs. and SS energy: 2.274 (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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1496.384746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.384746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.300848 (E_RNA) where: Base-Base interactions energy: -945.455 where: short stacking energy: -419.517 Base-Backbone interact. energy: -0.670 local terms energy: -554.176570 where: bonds (distance) C4'-P energy: -110.806 bonds (distance) P-C4' energy: -125.074 flat angles C4'-P-C4' energy: -134.671 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -117.330 Dist. restrs. and SS energy: 3.916 (S_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: 277 Temperature: 1.300000 Total energy: -1365.788187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.788187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.147891 (E_RNA) where: Base-Base interactions energy: -875.880 where: short stacking energy: -378.922 Base-Backbone interact. energy: 3.268 local terms energy: -504.536518 where: bonds (distance) C4'-P energy: -112.118 bonds (distance) P-C4' energy: -118.437 flat angles C4'-P-C4' energy: -111.079 flat angles P-C4'-P energy: -76.201 tors. eta vs tors. theta energy: -86.701 Dist. restrs. and SS energy: 11.360 (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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1249.766796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.766796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.265000 (E_RNA) where: Base-Base interactions energy: -792.141 where: short stacking energy: -334.885 Base-Backbone interact. energy: 3.149 local terms energy: -479.273414 where: bonds (distance) C4'-P energy: -110.693 bonds (distance) P-C4' energy: -130.483 flat angles C4'-P-C4' energy: -102.390 flat angles P-C4'-P energy: -68.729 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 18.498 (S_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: 278 Temperature: 0.900000 Total energy: -2455.276699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.276699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.359269 (E_RNA) where: Base-Base interactions energy: -1681.155 where: short stacking energy: -767.620 Base-Backbone interact. energy: -2.948 local terms energy: -780.256620 where: bonds (distance) C4'-P energy: -135.624 bonds (distance) P-C4' energy: -145.681 flat angles C4'-P-C4' energy: -152.376 flat angles P-C4'-P energy: -106.842 tors. eta vs tors. theta energy: -239.733 Dist. restrs. and SS energy: 9.083 (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: 278 Temperature: 0.950000 Total energy: -2355.611068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.611068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.259905 (E_RNA) where: Base-Base interactions energy: -1630.327 where: short stacking energy: -679.351 Base-Backbone interact. energy: -4.307 local terms energy: -725.625444 where: bonds (distance) C4'-P energy: -131.663 bonds (distance) P-C4' energy: -146.497 flat angles C4'-P-C4' energy: -144.171 flat angles P-C4'-P energy: -98.969 tors. eta vs tors. theta energy: -204.326 Dist. restrs. and SS energy: 4.649 (S_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: 278 Temperature: 1.000000 Total energy: -2151.163577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.163577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.456023 (E_RNA) where: Base-Base interactions energy: -1448.256 where: short stacking energy: -644.211 Base-Backbone interact. energy: -0.965 local terms energy: -704.235083 where: bonds (distance) C4'-P energy: -113.557 bonds (distance) P-C4' energy: -140.612 flat angles C4'-P-C4' energy: -151.089 flat angles P-C4'-P energy: -100.581 tors. eta vs tors. theta energy: -198.397 Dist. restrs. and SS energy: 2.292 (S_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: -2062.635555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.635555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.326067 (E_RNA) where: Base-Base interactions energy: -1374.644 where: short stacking energy: -607.778 Base-Backbone interact. energy: 4.894 local terms energy: -696.575809 where: bonds (distance) C4'-P energy: -141.307 bonds (distance) P-C4' energy: -117.235 flat angles C4'-P-C4' energy: -147.141 flat angles P-C4'-P energy: -100.544 tors. eta vs tors. theta energy: -190.349 Dist. restrs. and SS energy: 3.691 (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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1913.962813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.962813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.817316 (E_RNA) where: Base-Base interactions energy: -1308.025 where: short stacking energy: -547.530 Base-Backbone interact. energy: -0.629 local terms energy: -618.162579 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -117.856 flat angles C4'-P-C4' energy: -142.465 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -158.076 Dist. restrs. and SS energy: 12.855 (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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1944.431082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.431082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.941613 (E_RNA) where: Base-Base interactions energy: -1312.641 where: short stacking energy: -539.472 Base-Backbone interact. energy: -2.346 local terms energy: -631.954285 where: bonds (distance) C4'-P energy: -132.809 bonds (distance) P-C4' energy: -124.705 flat angles C4'-P-C4' energy: -138.794 flat angles P-C4'-P energy: -64.388 tors. eta vs tors. theta energy: -171.258 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1616.050906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.050906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.044566 (E_RNA) where: Base-Base interactions energy: -1055.806 where: short stacking energy: -479.209 Base-Backbone interact. energy: -0.007 local terms energy: -561.230997 where: bonds (distance) C4'-P energy: -125.788 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -107.695 flat angles P-C4'-P energy: -76.722 tors. eta vs tors. theta energy: -128.359 Dist. restrs. and SS energy: 0.994 (S_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: 278 Temperature: 1.250000 Total energy: -1439.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.821750 (E_RNA) where: Base-Base interactions energy: -941.323 where: short stacking energy: -387.307 Base-Backbone interact. energy: 0.218 local terms energy: -502.716207 where: bonds (distance) C4'-P energy: -93.062 bonds (distance) P-C4' energy: -134.879 flat angles C4'-P-C4' energy: -124.421 flat angles P-C4'-P energy: -69.439 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 4.443 (S_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: 278 Temperature: 1.300000 Total energy: -1284.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.335446 (E_RNA) where: Base-Base interactions energy: -803.471 where: short stacking energy: -346.046 Base-Backbone interact. energy: -2.342 local terms energy: -485.521758 where: bonds (distance) C4'-P energy: -112.661 bonds (distance) P-C4' energy: -103.372 flat angles C4'-P-C4' energy: -122.910 flat angles P-C4'-P energy: -74.663 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: 7.329 (S_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: 278 Temperature: 1.350000 Total energy: -1246.371349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.371349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.813958 (E_RNA) where: Base-Base interactions energy: -800.103 where: short stacking energy: -339.848 Base-Backbone interact. energy: -0.079 local terms energy: -462.631878 where: bonds (distance) C4'-P energy: -98.544 bonds (distance) P-C4' energy: -115.560 flat angles C4'-P-C4' energy: -109.418 flat angles P-C4'-P energy: -66.037 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 16.443 (S_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: 279 Temperature: 0.900000 Total energy: -2443.276415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.276415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.467796 (E_RNA) where: Base-Base interactions energy: -1675.972 where: short stacking energy: -733.324 Base-Backbone interact. energy: -0.162 local terms energy: -776.333984 where: bonds (distance) C4'-P energy: -132.874 bonds (distance) P-C4' energy: -132.774 flat angles C4'-P-C4' energy: -168.188 flat angles P-C4'-P energy: -113.642 tors. eta vs tors. theta energy: -228.857 Dist. restrs. and SS energy: 9.191 (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: 279 Temperature: 0.950000 Total energy: -2349.219727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.219727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.801894 (E_RNA) where: Base-Base interactions energy: -1614.139 where: short stacking energy: -670.626 Base-Backbone interact. energy: -7.460 local terms energy: -731.202513 where: bonds (distance) C4'-P energy: -131.447 bonds (distance) P-C4' energy: -135.813 flat angles C4'-P-C4' energy: -162.722 flat angles P-C4'-P energy: -101.541 tors. eta vs tors. theta energy: -199.679 Dist. restrs. and SS energy: 3.582 (S_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: 279 Temperature: 1.000000 Total energy: -2152.401089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.401089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.934779 (E_RNA) where: Base-Base interactions energy: -1456.552 where: short stacking energy: -646.677 Base-Backbone interact. energy: -1.931 local terms energy: -698.451796 where: bonds (distance) C4'-P energy: -129.455 bonds (distance) P-C4' energy: -133.015 flat angles C4'-P-C4' energy: -143.605 flat angles P-C4'-P energy: -102.075 tors. eta vs tors. theta energy: -190.303 Dist. restrs. and SS energy: 4.534 (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: 279 Temperature: 1.050000 Total energy: -2107.598377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.598377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.176600 (E_RNA) where: Base-Base interactions energy: -1417.332 where: short stacking energy: -592.158 Base-Backbone interact. energy: -0.070 local terms energy: -697.774538 where: bonds (distance) C4'-P energy: -128.868 bonds (distance) P-C4' energy: -129.284 flat angles C4'-P-C4' energy: -150.851 flat angles P-C4'-P energy: -104.521 tors. eta vs tors. theta energy: -184.251 Dist. restrs. and SS energy: 7.578 (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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1935.407387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.407387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.335093 (E_RNA) where: Base-Base interactions energy: -1331.471 where: short stacking energy: -582.636 Base-Backbone interact. energy: 6.339 local terms energy: -623.204006 where: bonds (distance) C4'-P energy: -110.458 bonds (distance) P-C4' energy: -125.270 flat angles C4'-P-C4' energy: -133.194 flat angles P-C4'-P energy: -90.041 tors. eta vs tors. theta energy: -164.240 Dist. restrs. and SS energy: 12.928 (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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1902.071462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.071462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.025459 (E_RNA) where: Base-Base interactions energy: -1252.051 where: short stacking energy: -539.147 Base-Backbone interact. energy: -2.069 local terms energy: -651.905472 where: bonds (distance) C4'-P energy: -102.448 bonds (distance) P-C4' energy: -135.375 flat angles C4'-P-C4' energy: -136.056 flat angles P-C4'-P energy: -100.154 tors. eta vs tors. theta energy: -177.873 Dist. restrs. and SS energy: 3.954 (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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1604.340236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.340236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.730281 (E_RNA) where: Base-Base interactions energy: -1038.309 where: short stacking energy: -473.899 Base-Backbone interact. energy: 2.756 local terms energy: -572.177202 where: bonds (distance) C4'-P energy: -116.034 bonds (distance) P-C4' energy: -130.144 flat angles C4'-P-C4' energy: -127.896 flat angles P-C4'-P energy: -69.920 tors. eta vs tors. theta energy: -128.183 Dist. restrs. and SS energy: 3.390 (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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1463.553446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.553446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.464159 (E_RNA) where: Base-Base interactions energy: -955.657 where: short stacking energy: -403.005 Base-Backbone interact. energy: 2.650 local terms energy: -514.457103 where: bonds (distance) C4'-P energy: -105.761 bonds (distance) P-C4' energy: -115.081 flat angles C4'-P-C4' energy: -127.469 flat angles P-C4'-P energy: -64.659 tors. eta vs tors. theta energy: -101.486 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1302.710942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.710942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.521054 (E_RNA) where: Base-Base interactions energy: -822.621 where: short stacking energy: -353.678 Base-Backbone interact. energy: 2.438 local terms energy: -495.337725 where: bonds (distance) C4'-P energy: -113.152 bonds (distance) P-C4' energy: -114.455 flat angles C4'-P-C4' energy: -115.591 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -74.191 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1182.905630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.905630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.728540 (E_RNA) where: Base-Base interactions energy: -750.455 where: short stacking energy: -334.067 Base-Backbone interact. energy: -0.900 local terms energy: -452.374084 where: bonds (distance) C4'-P energy: -119.692 bonds (distance) P-C4' energy: -102.826 flat angles C4'-P-C4' energy: -94.651 flat angles P-C4'-P energy: -80.646 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 20.823 (S_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: 280 Temperature: 0.900000 Total energy: -2442.168797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.168797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.694067 (E_RNA) where: Base-Base interactions energy: -1660.797 where: short stacking energy: -698.477 Base-Backbone interact. energy: -6.352 local terms energy: -784.544620 where: bonds (distance) C4'-P energy: -133.596 bonds (distance) P-C4' energy: -148.306 flat angles C4'-P-C4' energy: -160.505 flat angles P-C4'-P energy: -120.347 tors. eta vs tors. theta energy: -221.791 Dist. restrs. and SS energy: 9.525 (S_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: 280 Temperature: 0.950000 Total energy: -2361.833741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.833741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.620069 (E_RNA) where: Base-Base interactions energy: -1637.577 where: short stacking energy: -649.891 Base-Backbone interact. energy: -2.866 local terms energy: -725.176579 where: bonds (distance) C4'-P energy: -132.666 bonds (distance) P-C4' energy: -118.871 flat angles C4'-P-C4' energy: -168.123 flat angles P-C4'-P energy: -99.608 tors. eta vs tors. theta energy: -205.909 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2136.548886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.548886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.851216 (E_RNA) where: Base-Base interactions energy: -1450.841 where: short stacking energy: -644.678 Base-Backbone interact. energy: -5.598 local terms energy: -688.412365 where: bonds (distance) C4'-P energy: -124.153 bonds (distance) P-C4' energy: -132.995 flat angles C4'-P-C4' energy: -144.872 flat angles P-C4'-P energy: -99.573 tors. eta vs tors. theta energy: -186.819 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2084.092593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.092593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.296499 (E_RNA) where: Base-Base interactions energy: -1434.351 where: short stacking energy: -600.027 Base-Backbone interact. energy: -4.023 local terms energy: -650.922223 where: bonds (distance) C4'-P energy: -107.810 bonds (distance) P-C4' energy: -129.674 flat angles C4'-P-C4' energy: -143.014 flat angles P-C4'-P energy: -97.516 tors. eta vs tors. theta energy: -172.909 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: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1962.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.836971 (E_RNA) where: Base-Base interactions energy: -1327.928 where: short stacking energy: -591.442 Base-Backbone interact. energy: -1.163 local terms energy: -641.745765 where: bonds (distance) C4'-P energy: -113.181 bonds (distance) P-C4' energy: -120.054 flat angles C4'-P-C4' energy: -134.391 flat angles P-C4'-P energy: -102.409 tors. eta vs tors. theta energy: -171.710 Dist. restrs. and SS energy: 7.942 (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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1927.890937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.890937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.193450 (E_RNA) where: Base-Base interactions energy: -1289.676 where: short stacking energy: -555.255 Base-Backbone interact. energy: -1.824 local terms energy: -638.693661 where: bonds (distance) C4'-P energy: -118.743 bonds (distance) P-C4' energy: -127.795 flat angles C4'-P-C4' energy: -137.700 flat angles P-C4'-P energy: -91.216 tors. eta vs tors. theta energy: -163.238 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1602.214224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.214224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.475498 (E_RNA) where: Base-Base interactions energy: -1038.419 where: short stacking energy: -438.704 Base-Backbone interact. energy: -2.174 local terms energy: -563.883250 where: bonds (distance) C4'-P energy: -112.268 bonds (distance) P-C4' energy: -131.159 flat angles C4'-P-C4' energy: -124.694 flat angles P-C4'-P energy: -70.304 tors. eta vs tors. theta energy: -125.457 Dist. restrs. and SS energy: 2.261 (S_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: 280 Temperature: 1.250000 Total energy: -1519.477887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.477887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.489374 (E_RNA) where: Base-Base interactions energy: -975.370 where: short stacking energy: -410.955 Base-Backbone interact. energy: -0.491 local terms energy: -546.628606 where: bonds (distance) C4'-P energy: -111.564 bonds (distance) P-C4' energy: -129.133 flat angles C4'-P-C4' energy: -127.777 flat angles P-C4'-P energy: -77.588 tors. eta vs tors. theta energy: -100.567 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: 280 Temperature: 1.300000 Total energy: -1337.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.839026 (E_RNA) where: Base-Base interactions energy: -865.476 where: short stacking energy: -369.758 Base-Backbone interact. energy: -0.812 local terms energy: -485.551008 where: bonds (distance) C4'-P energy: -132.963 bonds (distance) P-C4' energy: -108.828 flat angles C4'-P-C4' energy: -106.166 flat angles P-C4'-P energy: -72.765 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 14.260 (S_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: 280 Temperature: 1.350000 Total energy: -1182.382593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.382593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.280380 (E_RNA) where: Base-Base interactions energy: -753.748 where: short stacking energy: -312.164 Base-Backbone interact. energy: 7.060 local terms energy: -465.592340 where: bonds (distance) C4'-P energy: -108.259 bonds (distance) P-C4' energy: -122.440 flat angles C4'-P-C4' energy: -113.935 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: 29.898 (S_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: 281 Temperature: 0.900000 Total energy: -2452.232886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.232886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.541791 (E_RNA) where: Base-Base interactions energy: -1645.530 where: short stacking energy: -724.367 Base-Backbone interact. energy: -3.859 local terms energy: -811.152114 where: bonds (distance) C4'-P energy: -146.019 bonds (distance) P-C4' energy: -144.263 flat angles C4'-P-C4' energy: -166.265 flat angles P-C4'-P energy: -113.059 tors. eta vs tors. theta energy: -241.546 Dist. restrs. and SS energy: 8.309 (S_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: 281 Temperature: 0.950000 Total energy: -2329.318321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.318321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.822764 (E_RNA) where: Base-Base interactions energy: -1577.270 where: short stacking energy: -646.849 Base-Backbone interact. energy: -4.859 local terms energy: -749.694286 where: bonds (distance) C4'-P energy: -133.447 bonds (distance) P-C4' energy: -138.530 flat angles C4'-P-C4' energy: -168.544 flat angles P-C4'-P energy: -99.044 tors. eta vs tors. theta energy: -210.129 Dist. restrs. and SS energy: 2.504 (S_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: 281 Temperature: 1.000000 Total energy: -2117.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.405239 (E_RNA) where: Base-Base interactions energy: -1418.607 where: short stacking energy: -609.448 Base-Backbone interact. energy: -0.560 local terms energy: -705.237708 where: bonds (distance) C4'-P energy: -143.530 bonds (distance) P-C4' energy: -141.182 flat angles C4'-P-C4' energy: -151.859 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -184.820 Dist. restrs. and SS energy: 7.386 (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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2085.060401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.060401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.860730 (E_RNA) where: Base-Base interactions energy: -1412.986 where: short stacking energy: -591.434 Base-Backbone interact. energy: -1.826 local terms energy: -674.048900 where: bonds (distance) C4'-P energy: -109.145 bonds (distance) P-C4' energy: -140.478 flat angles C4'-P-C4' energy: -141.794 flat angles P-C4'-P energy: -100.865 tors. eta vs tors. theta energy: -181.767 Dist. restrs. and SS energy: 3.800 (S_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: 281 Temperature: 1.100000 Total energy: -2000.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.584639 (E_RNA) where: Base-Base interactions energy: -1347.524 where: short stacking energy: -620.812 Base-Backbone interact. energy: 4.248 local terms energy: -665.309054 where: bonds (distance) C4'-P energy: -130.053 bonds (distance) P-C4' energy: -121.431 flat angles C4'-P-C4' energy: -137.413 flat angles P-C4'-P energy: -87.140 tors. eta vs tors. theta energy: -189.271 Dist. restrs. and SS energy: 8.287 (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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1930.603962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.603962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.428162 (E_RNA) where: Base-Base interactions energy: -1290.033 where: short stacking energy: -551.863 Base-Backbone interact. energy: 2.561 local terms energy: -646.956741 where: bonds (distance) C4'-P energy: -100.999 bonds (distance) P-C4' energy: -125.380 flat angles C4'-P-C4' energy: -152.695 flat angles P-C4'-P energy: -97.776 tors. eta vs tors. theta energy: -170.107 Dist. restrs. and SS energy: 3.824 (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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1622.679541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.679541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.176171 (E_RNA) where: Base-Base interactions energy: -1041.666 where: short stacking energy: -457.165 Base-Backbone interact. energy: -2.180 local terms energy: -580.330659 where: bonds (distance) C4'-P energy: -121.154 bonds (distance) P-C4' energy: -129.279 flat angles C4'-P-C4' energy: -128.710 flat angles P-C4'-P energy: -79.786 tors. eta vs tors. theta energy: -121.401 Dist. restrs. and SS energy: 1.497 (S_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: 281 Temperature: 1.250000 Total energy: -1482.571832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.918731 (E_RNA) where: Base-Base interactions energy: -948.220 where: short stacking energy: -416.843 Base-Backbone interact. energy: -2.060 local terms energy: -536.638229 where: bonds (distance) C4'-P energy: -131.272 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -118.563 flat angles P-C4'-P energy: -72.585 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: 4.347 (S_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: 281 Temperature: 1.300000 Total energy: -1348.899505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.899505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.559381 (E_RNA) where: Base-Base interactions energy: -837.879 where: short stacking energy: -361.047 Base-Backbone interact. energy: 2.549 local terms energy: -525.228752 where: bonds (distance) C4'-P energy: -116.047 bonds (distance) P-C4' energy: -122.930 flat angles C4'-P-C4' energy: -126.660 flat angles P-C4'-P energy: -82.568 tors. eta vs tors. theta energy: -77.024 Dist. restrs. and SS energy: 11.660 (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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1234.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.298579 (E_RNA) where: Base-Base interactions energy: -790.270 where: short stacking energy: -329.137 Base-Backbone interact. energy: 1.284 local terms energy: -463.312426 where: bonds (distance) C4'-P energy: -112.222 bonds (distance) P-C4' energy: -109.642 flat angles C4'-P-C4' energy: -104.954 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 18.152 (S_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: 282 Temperature: 0.900000 Total energy: -2459.904861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.904861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.011059 (E_RNA) where: Base-Base interactions energy: -1675.647 where: short stacking energy: -734.981 Base-Backbone interact. energy: -4.731 local terms energy: -787.632471 where: bonds (distance) C4'-P energy: -156.942 bonds (distance) P-C4' energy: -129.134 flat angles C4'-P-C4' energy: -160.835 flat angles P-C4'-P energy: -115.489 tors. eta vs tors. theta energy: -225.233 Dist. restrs. and SS energy: 8.106 (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: 282 Temperature: 0.950000 Total energy: -2316.151503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.151503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.997973 (E_RNA) where: Base-Base interactions energy: -1589.469 where: short stacking energy: -678.920 Base-Backbone interact. energy: -7.192 local terms energy: -724.337537 where: bonds (distance) C4'-P energy: -131.521 bonds (distance) P-C4' energy: -132.571 flat angles C4'-P-C4' energy: -149.271 flat angles P-C4'-P energy: -102.019 tors. eta vs tors. theta energy: -208.956 Dist. restrs. and SS energy: 4.846 (S_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: 282 Temperature: 1.000000 Total energy: -2135.620240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.620240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.952057 (E_RNA) where: Base-Base interactions energy: -1421.479 where: short stacking energy: -631.426 Base-Backbone interact. energy: -3.272 local terms energy: -716.201018 where: bonds (distance) C4'-P energy: -134.781 bonds (distance) P-C4' energy: -140.979 flat angles C4'-P-C4' energy: -152.159 flat angles P-C4'-P energy: -92.802 tors. eta vs tors. theta energy: -195.480 Dist. restrs. and SS energy: 5.332 (S_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: 282 Temperature: 1.050000 Total energy: -2090.387335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.387335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.969581 (E_RNA) where: Base-Base interactions energy: -1405.948 where: short stacking energy: -594.560 Base-Backbone interact. energy: -3.305 local terms energy: -685.716056 where: bonds (distance) C4'-P energy: -117.259 bonds (distance) P-C4' energy: -140.412 flat angles C4'-P-C4' energy: -142.345 flat angles P-C4'-P energy: -97.123 tors. eta vs tors. theta energy: -188.577 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1991.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.597476 (E_RNA) where: Base-Base interactions energy: -1353.077 where: short stacking energy: -564.256 Base-Backbone interact. energy: 0.930 local terms energy: -643.450772 where: bonds (distance) C4'-P energy: -135.134 bonds (distance) P-C4' energy: -101.569 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -91.416 tors. eta vs tors. theta energy: -174.733 Dist. restrs. and SS energy: 3.790 (S_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: 282 Temperature: 1.150000 Total energy: -1914.250120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.250120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.953176 (E_RNA) where: Base-Base interactions energy: -1289.261 where: short stacking energy: -551.257 Base-Backbone interact. energy: 1.232 local terms energy: -637.924583 where: bonds (distance) C4'-P energy: -114.503 bonds (distance) P-C4' energy: -134.083 flat angles C4'-P-C4' energy: -142.652 flat angles P-C4'-P energy: -87.684 tors. eta vs tors. theta energy: -159.003 Dist. restrs. and SS energy: 11.703 (S_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: 282 Temperature: 1.200000 Total energy: -1645.422381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.422381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.145977 (E_RNA) where: Base-Base interactions energy: -1044.920 where: short stacking energy: -462.823 Base-Backbone interact. energy: -1.902 local terms energy: -599.323920 where: bonds (distance) C4'-P energy: -134.903 bonds (distance) P-C4' energy: -115.765 flat angles C4'-P-C4' energy: -134.784 flat angles P-C4'-P energy: -92.557 tors. eta vs tors. theta energy: -121.316 Dist. restrs. and SS energy: 0.724 (S_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: 282 Temperature: 1.250000 Total energy: -1487.385688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.385688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.018112 (E_RNA) where: Base-Base interactions energy: -970.858 where: short stacking energy: -408.164 Base-Backbone interact. energy: -0.058 local terms energy: -521.101832 where: bonds (distance) C4'-P energy: -101.766 bonds (distance) P-C4' energy: -113.509 flat angles C4'-P-C4' energy: -124.788 flat angles P-C4'-P energy: -79.902 tors. eta vs tors. theta energy: -101.137 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1408.773073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.773073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.356880 (E_RNA) where: Base-Base interactions energy: -918.742 where: short stacking energy: -392.045 Base-Backbone interact. energy: -1.612 local terms energy: -496.003041 where: bonds (distance) C4'-P energy: -94.611 bonds (distance) P-C4' energy: -117.043 flat angles C4'-P-C4' energy: -113.429 flat angles P-C4'-P energy: -75.816 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: 7.584 (S_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: 282 Temperature: 1.350000 Total energy: -1249.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.299356 (E_RNA) where: Base-Base interactions energy: -836.924 where: short stacking energy: -345.304 Base-Backbone interact. energy: -3.806 local terms energy: -429.569534 where: bonds (distance) C4'-P energy: -95.578 bonds (distance) P-C4' energy: -94.302 flat angles C4'-P-C4' energy: -97.608 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -76.267 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: 283 Temperature: 0.900000 Total energy: -2447.367157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.367157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.678861 (E_RNA) where: Base-Base interactions energy: -1688.823 where: short stacking energy: -728.864 Base-Backbone interact. energy: -1.743 local terms energy: -764.112500 where: bonds (distance) C4'-P energy: -144.132 bonds (distance) P-C4' energy: -128.949 flat angles C4'-P-C4' energy: -150.975 flat angles P-C4'-P energy: -110.955 tors. eta vs tors. theta energy: -229.102 Dist. restrs. and SS energy: 7.312 (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: 283 Temperature: 0.950000 Total energy: -2293.243037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.243037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.906587 (E_RNA) where: Base-Base interactions energy: -1577.182 where: short stacking energy: -671.922 Base-Backbone interact. energy: -4.714 local terms energy: -714.010814 where: bonds (distance) C4'-P energy: -136.555 bonds (distance) P-C4' energy: -131.322 flat angles C4'-P-C4' energy: -149.858 flat angles P-C4'-P energy: -99.917 tors. eta vs tors. theta energy: -196.358 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2132.973250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.973250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.432855 (E_RNA) where: Base-Base interactions energy: -1432.438 where: short stacking energy: -630.362 Base-Backbone interact. energy: -2.251 local terms energy: -702.744288 where: bonds (distance) C4'-P energy: -130.498 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -151.544 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -199.643 Dist. restrs. and SS energy: 4.460 (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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2068.538351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.538351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.124058 (E_RNA) where: Base-Base interactions energy: -1384.425 where: short stacking energy: -630.000 Base-Backbone interact. energy: -1.554 local terms energy: -684.145082 where: bonds (distance) C4'-P energy: -130.983 bonds (distance) P-C4' energy: -140.168 flat angles C4'-P-C4' energy: -145.660 flat angles P-C4'-P energy: -91.721 tors. eta vs tors. theta energy: -175.613 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1981.993728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.993728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.579900 (E_RNA) where: Base-Base interactions energy: -1346.863 where: short stacking energy: -569.342 Base-Backbone interact. energy: -2.072 local terms energy: -634.644105 where: bonds (distance) C4'-P energy: -117.599 bonds (distance) P-C4' energy: -126.199 flat angles C4'-P-C4' energy: -144.133 flat angles P-C4'-P energy: -70.372 tors. eta vs tors. theta energy: -176.341 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1905.300394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.300394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.678160 (E_RNA) where: Base-Base interactions energy: -1251.770 where: short stacking energy: -552.122 Base-Backbone interact. energy: -0.118 local terms energy: -659.789799 where: bonds (distance) C4'-P energy: -120.841 bonds (distance) P-C4' energy: -132.560 flat angles C4'-P-C4' energy: -149.436 flat angles P-C4'-P energy: -95.233 tors. eta vs tors. theta energy: -161.720 Dist. restrs. and SS energy: 6.378 (S_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: 283 Temperature: 1.200000 Total energy: -1578.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.501544 (E_RNA) where: Base-Base interactions energy: -1030.740 where: short stacking energy: -451.254 Base-Backbone interact. energy: -0.829 local terms energy: -549.932396 where: bonds (distance) C4'-P energy: -112.586 bonds (distance) P-C4' energy: -119.341 flat angles C4'-P-C4' energy: -114.737 flat angles P-C4'-P energy: -85.899 tors. eta vs tors. theta energy: -117.370 Dist. restrs. and SS energy: 2.720 (S_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: 283 Temperature: 1.250000 Total energy: -1472.535472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.535472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.302647 (E_RNA) where: Base-Base interactions energy: -953.803 where: short stacking energy: -424.667 Base-Backbone interact. energy: -1.016 local terms energy: -525.483270 where: bonds (distance) C4'-P energy: -108.625 bonds (distance) P-C4' energy: -124.457 flat angles C4'-P-C4' energy: -111.961 flat angles P-C4'-P energy: -81.441 tors. eta vs tors. theta energy: -99.000 Dist. restrs. and SS energy: 7.767 (S_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: 283 Temperature: 1.300000 Total energy: -1384.545108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.545108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.330840 (E_RNA) where: Base-Base interactions energy: -903.279 where: short stacking energy: -359.135 Base-Backbone interact. energy: 1.600 local terms energy: -492.652008 where: bonds (distance) C4'-P energy: -102.053 bonds (distance) P-C4' energy: -122.408 flat angles C4'-P-C4' energy: -111.131 flat angles P-C4'-P energy: -74.824 tors. eta vs tors. theta energy: -82.237 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1274.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.823456 (E_RNA) where: Base-Base interactions energy: -786.837 where: short stacking energy: -338.813 Base-Backbone interact. energy: 3.631 local terms energy: -511.618145 where: bonds (distance) C4'-P energy: -105.937 bonds (distance) P-C4' energy: -130.544 flat angles C4'-P-C4' energy: -124.096 flat angles P-C4'-P energy: -78.697 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 19.824 (S_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: 284 Temperature: 0.900000 Total energy: -2446.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.060815 (E_RNA) where: Base-Base interactions energy: -1667.466 where: short stacking energy: -718.734 Base-Backbone interact. energy: -6.568 local terms energy: -780.026488 where: bonds (distance) C4'-P energy: -132.501 bonds (distance) P-C4' energy: -131.516 flat angles C4'-P-C4' energy: -162.509 flat angles P-C4'-P energy: -115.257 tors. eta vs tors. theta energy: -238.244 Dist. restrs. and SS energy: 7.301 (S_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: 284 Temperature: 0.950000 Total energy: -2344.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.249645 (E_RNA) where: Base-Base interactions energy: -1589.700 where: short stacking energy: -683.242 Base-Backbone interact. energy: -9.676 local terms energy: -750.874081 where: bonds (distance) C4'-P energy: -117.851 bonds (distance) P-C4' energy: -149.383 flat angles C4'-P-C4' energy: -165.003 flat angles P-C4'-P energy: -110.035 tors. eta vs tors. theta energy: -208.602 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2129.041273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.041273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.077811 (E_RNA) where: Base-Base interactions energy: -1445.248 where: short stacking energy: -628.879 Base-Backbone interact. energy: -0.145 local terms energy: -686.684953 where: bonds (distance) C4'-P energy: -143.132 bonds (distance) P-C4' energy: -121.876 flat angles C4'-P-C4' energy: -141.795 flat angles P-C4'-P energy: -95.746 tors. eta vs tors. theta energy: -184.137 Dist. restrs. and SS energy: 3.037 (S_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: -2062.805072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.805072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.100515 (E_RNA) where: Base-Base interactions energy: -1403.621 where: short stacking energy: -635.786 Base-Backbone interact. energy: 1.135 local terms energy: -663.613989 where: bonds (distance) C4'-P energy: -116.547 bonds (distance) P-C4' energy: -113.136 flat angles C4'-P-C4' energy: -158.170 flat angles P-C4'-P energy: -94.463 tors. eta vs tors. theta energy: -181.297 Dist. restrs. and SS energy: 3.295 (S_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: 284 Temperature: 1.100000 Total energy: -1978.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.838547 (E_RNA) where: Base-Base interactions energy: -1329.099 where: short stacking energy: -552.692 Base-Backbone interact. energy: -0.284 local terms energy: -653.454887 where: bonds (distance) C4'-P energy: -121.122 bonds (distance) P-C4' energy: -137.212 flat angles C4'-P-C4' energy: -149.443 flat angles P-C4'-P energy: -85.498 tors. eta vs tors. theta energy: -160.180 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1927.097312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.097312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.370412 (E_RNA) where: Base-Base interactions energy: -1310.553 where: short stacking energy: -552.674 Base-Backbone interact. energy: 4.764 local terms energy: -622.580578 where: bonds (distance) C4'-P energy: -118.469 bonds (distance) P-C4' energy: -126.715 flat angles C4'-P-C4' energy: -121.081 flat angles P-C4'-P energy: -95.995 tors. eta vs tors. theta energy: -160.320 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1536.124614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.124614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.659712 (E_RNA) where: Base-Base interactions energy: -982.341 where: short stacking energy: -436.969 Base-Backbone interact. energy: -3.029 local terms energy: -552.289728 where: bonds (distance) C4'-P energy: -114.914 bonds (distance) P-C4' energy: -139.023 flat angles C4'-P-C4' energy: -117.142 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -128.109 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1432.305119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.305119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.443980 (E_RNA) where: Base-Base interactions energy: -944.504 where: short stacking energy: -377.894 Base-Backbone interact. energy: -1.520 local terms energy: -493.419950 where: bonds (distance) C4'-P energy: -95.275 bonds (distance) P-C4' energy: -120.098 flat angles C4'-P-C4' energy: -115.928 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -97.338 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1408.430571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.430571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.629483 (E_RNA) where: Base-Base interactions energy: -893.071 where: short stacking energy: -387.317 Base-Backbone interact. energy: 8.753 local terms energy: -530.311640 where: bonds (distance) C4'-P energy: -126.709 bonds (distance) P-C4' energy: -119.385 flat angles C4'-P-C4' energy: -111.552 flat angles P-C4'-P energy: -79.577 tors. eta vs tors. theta energy: -93.088 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1243.008561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.008561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.919728 (E_RNA) where: Base-Base interactions energy: -790.962 where: short stacking energy: -355.082 Base-Backbone interact. energy: -1.892 local terms energy: -456.065661 where: bonds (distance) C4'-P energy: -116.515 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -98.798 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -60.918 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2462.871037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.871037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.206908 (E_RNA) where: Base-Base interactions energy: -1690.609 where: short stacking energy: -750.723 Base-Backbone interact. energy: -1.585 local terms energy: -780.012922 where: bonds (distance) C4'-P energy: -130.506 bonds (distance) P-C4' energy: -145.666 flat angles C4'-P-C4' energy: -164.831 flat angles P-C4'-P energy: -107.379 tors. eta vs tors. theta energy: -231.631 Dist. restrs. and SS energy: 9.336 (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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2335.786296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.786296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.469843 (E_RNA) where: Base-Base interactions energy: -1620.486 where: short stacking energy: -670.962 Base-Backbone interact. energy: -8.244 local terms energy: -711.739546 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -127.622 flat angles C4'-P-C4' energy: -160.446 flat angles P-C4'-P energy: -91.112 tors. eta vs tors. theta energy: -206.494 Dist. restrs. and SS energy: 4.684 (S_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: 285 Temperature: 1.000000 Total energy: -2167.920274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.920274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.557399 (E_RNA) where: Base-Base interactions energy: -1491.250 where: short stacking energy: -628.693 Base-Backbone interact. energy: -3.986 local terms energy: -676.320912 where: bonds (distance) C4'-P energy: -122.741 bonds (distance) P-C4' energy: -112.117 flat angles C4'-P-C4' energy: -147.929 flat angles P-C4'-P energy: -107.507 tors. eta vs tors. theta energy: -186.027 Dist. restrs. and SS energy: 3.637 (S_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: 285 Temperature: 1.050000 Total energy: -2075.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.750254 (E_RNA) where: Base-Base interactions energy: -1372.184 where: short stacking energy: -617.135 Base-Backbone interact. energy: -1.842 local terms energy: -703.724593 where: bonds (distance) C4'-P energy: -138.546 bonds (distance) P-C4' energy: -136.979 flat angles C4'-P-C4' energy: -155.623 flat angles P-C4'-P energy: -86.094 tors. eta vs tors. theta energy: -186.483 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2038.122346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.450578 (E_RNA) where: Base-Base interactions energy: -1389.924 where: short stacking energy: -620.189 Base-Backbone interact. energy: 0.275 local terms energy: -652.801883 where: bonds (distance) C4'-P energy: -123.064 bonds (distance) P-C4' energy: -113.675 flat angles C4'-P-C4' energy: -145.558 flat angles P-C4'-P energy: -92.304 tors. eta vs tors. theta energy: -178.201 Dist. restrs. and SS energy: 4.328 (S_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: 285 Temperature: 1.150000 Total energy: -1925.376460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.376460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.776606 (E_RNA) where: Base-Base interactions energy: -1283.431 where: short stacking energy: -564.633 Base-Backbone interact. energy: 2.257 local terms energy: -647.602594 where: bonds (distance) C4'-P energy: -120.409 bonds (distance) P-C4' energy: -132.833 flat angles C4'-P-C4' energy: -135.164 flat angles P-C4'-P energy: -85.672 tors. eta vs tors. theta energy: -173.524 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1525.538434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.538434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.548287 (E_RNA) where: Base-Base interactions energy: -977.797 where: short stacking energy: -419.718 Base-Backbone interact. energy: -3.536 local terms energy: -549.215465 where: bonds (distance) C4'-P energy: -105.964 bonds (distance) P-C4' energy: -125.851 flat angles C4'-P-C4' energy: -121.730 flat angles P-C4'-P energy: -85.681 tors. eta vs tors. theta energy: -109.990 Dist. restrs. and SS energy: 5.010 (S_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: 285 Temperature: 1.250000 Total energy: -1454.798897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.798897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.634669 (E_RNA) where: Base-Base interactions energy: -948.176 where: short stacking energy: -434.893 Base-Backbone interact. energy: 1.896 local terms energy: -520.354492 where: bonds (distance) C4'-P energy: -107.244 bonds (distance) P-C4' energy: -115.239 flat angles C4'-P-C4' energy: -125.991 flat angles P-C4'-P energy: -77.064 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 11.836 (S_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: 285 Temperature: 1.300000 Total energy: -1425.214993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.249153 (E_RNA) where: Base-Base interactions energy: -914.813 where: short stacking energy: -408.066 Base-Backbone interact. energy: -3.318 local terms energy: -511.117237 where: bonds (distance) C4'-P energy: -94.639 bonds (distance) P-C4' energy: -107.370 flat angles C4'-P-C4' energy: -127.410 flat angles P-C4'-P energy: -80.340 tors. eta vs tors. theta energy: -101.359 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1239.381372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.381372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.440434 (E_RNA) where: Base-Base interactions energy: -803.154 where: short stacking energy: -338.419 Base-Backbone interact. energy: -1.581 local terms energy: -450.705170 where: bonds (distance) C4'-P energy: -115.257 bonds (distance) P-C4' energy: -101.658 flat angles C4'-P-C4' energy: -108.470 flat angles P-C4'-P energy: -66.326 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: 16.059 (S_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: 286 Temperature: 0.900000 Total energy: -2463.397237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.397237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.053743 (E_RNA) where: Base-Base interactions energy: -1699.018 where: short stacking energy: -767.421 Base-Backbone interact. energy: -5.855 local terms energy: -766.181135 where: bonds (distance) C4'-P energy: -117.782 bonds (distance) P-C4' energy: -139.504 flat angles C4'-P-C4' energy: -163.831 flat angles P-C4'-P energy: -103.565 tors. eta vs tors. theta energy: -241.499 Dist. restrs. and SS energy: 7.657 (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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2376.155781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.155781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.902832 (E_RNA) where: Base-Base interactions energy: -1625.016 where: short stacking energy: -652.151 Base-Backbone interact. energy: -7.898 local terms energy: -746.988622 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -135.990 flat angles C4'-P-C4' energy: -161.776 flat angles P-C4'-P energy: -106.900 tors. eta vs tors. theta energy: -209.664 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2114.561475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.561475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.522324 (E_RNA) where: Base-Base interactions energy: -1440.015 where: short stacking energy: -619.509 Base-Backbone interact. energy: -5.600 local terms energy: -673.907046 where: bonds (distance) C4'-P energy: -121.216 bonds (distance) P-C4' energy: -119.495 flat angles C4'-P-C4' energy: -138.444 flat angles P-C4'-P energy: -101.235 tors. eta vs tors. theta energy: -193.518 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2103.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.368636 (E_RNA) where: Base-Base interactions energy: -1426.387 where: short stacking energy: -626.522 Base-Backbone interact. energy: 0.392 local terms energy: -680.372972 where: bonds (distance) C4'-P energy: -126.922 bonds (distance) P-C4' energy: -129.629 flat angles C4'-P-C4' energy: -149.786 flat angles P-C4'-P energy: -91.042 tors. eta vs tors. theta energy: -182.994 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1983.043309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.043309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.381521 (E_RNA) where: Base-Base interactions energy: -1324.722 where: short stacking energy: -572.570 Base-Backbone interact. energy: 1.288 local terms energy: -663.946914 where: bonds (distance) C4'-P energy: -118.025 bonds (distance) P-C4' energy: -139.163 flat angles C4'-P-C4' energy: -142.447 flat angles P-C4'-P energy: -93.999 tors. eta vs tors. theta energy: -170.313 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1941.619371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.619371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.896998 (E_RNA) where: Base-Base interactions energy: -1318.422 where: short stacking energy: -588.214 Base-Backbone interact. energy: -3.241 local terms energy: -622.234456 where: bonds (distance) C4'-P energy: -123.473 bonds (distance) P-C4' energy: -112.142 flat angles C4'-P-C4' energy: -127.994 flat angles P-C4'-P energy: -90.785 tors. eta vs tors. theta energy: -167.840 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1530.675685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.675685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.402046 (E_RNA) where: Base-Base interactions energy: -995.949 where: short stacking energy: -420.878 Base-Backbone interact. energy: -3.775 local terms energy: -535.678700 where: bonds (distance) C4'-P energy: -102.981 bonds (distance) P-C4' energy: -119.070 flat angles C4'-P-C4' energy: -127.455 flat angles P-C4'-P energy: -79.036 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: 4.726 (S_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: 286 Temperature: 1.250000 Total energy: -1425.918735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.918735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.761961 (E_RNA) where: Base-Base interactions energy: -908.585 where: short stacking energy: -399.703 Base-Backbone interact. energy: -3.197 local terms energy: -520.980064 where: bonds (distance) C4'-P energy: -97.558 bonds (distance) P-C4' energy: -101.210 flat angles C4'-P-C4' energy: -136.021 flat angles P-C4'-P energy: -87.937 tors. eta vs tors. theta energy: -98.253 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1434.155051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.155051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.185370 (E_RNA) where: Base-Base interactions energy: -950.108 where: short stacking energy: -407.160 Base-Backbone interact. energy: 2.476 local terms energy: -494.553663 where: bonds (distance) C4'-P energy: -106.968 bonds (distance) P-C4' energy: -106.815 flat angles C4'-P-C4' energy: -110.367 flat angles P-C4'-P energy: -67.097 tors. eta vs tors. theta energy: -103.306 Dist. restrs. and SS energy: 8.030 (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: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1155.391779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.391779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.275538 (E_RNA) where: Base-Base interactions energy: -733.472 where: short stacking energy: -293.361 Base-Backbone interact. energy: -2.951 local terms energy: -436.852298 where: bonds (distance) C4'-P energy: -110.733 bonds (distance) P-C4' energy: -98.527 flat angles C4'-P-C4' energy: -100.109 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 17.884 (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: 287 Temperature: 0.900000 Total energy: -2458.465797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.465797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.356210 (E_RNA) where: Base-Base interactions energy: -1686.880 where: short stacking energy: -747.140 Base-Backbone interact. energy: -5.212 local terms energy: -775.264300 where: bonds (distance) C4'-P energy: -130.636 bonds (distance) P-C4' energy: -132.446 flat angles C4'-P-C4' energy: -163.600 flat angles P-C4'-P energy: -111.434 tors. eta vs tors. theta energy: -237.148 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2338.669251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.669251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.093663 (E_RNA) where: Base-Base interactions energy: -1588.453 where: short stacking energy: -677.531 Base-Backbone interact. energy: -4.880 local terms energy: -747.760024 where: bonds (distance) C4'-P energy: -136.356 bonds (distance) P-C4' energy: -140.009 flat angles C4'-P-C4' energy: -148.616 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -223.823 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2084.651459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.651459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.628764 (E_RNA) where: Base-Base interactions energy: -1416.929 where: short stacking energy: -606.057 Base-Backbone interact. energy: -3.822 local terms energy: -667.877846 where: bonds (distance) C4'-P energy: -114.518 bonds (distance) P-C4' energy: -132.337 flat angles C4'-P-C4' energy: -149.899 flat angles P-C4'-P energy: -95.592 tors. eta vs tors. theta energy: -175.531 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2047.250531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.250531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.558879 (E_RNA) where: Base-Base interactions energy: -1388.179 where: short stacking energy: -575.434 Base-Backbone interact. energy: -1.072 local terms energy: -663.308481 where: bonds (distance) C4'-P energy: -135.170 bonds (distance) P-C4' energy: -130.889 flat angles C4'-P-C4' energy: -140.145 flat angles P-C4'-P energy: -83.278 tors. eta vs tors. theta energy: -173.826 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1959.504179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.504179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.518493 (E_RNA) where: Base-Base interactions energy: -1311.924 where: short stacking energy: -572.728 Base-Backbone interact. energy: -0.377 local terms energy: -655.216626 where: bonds (distance) C4'-P energy: -125.077 bonds (distance) P-C4' energy: -136.719 flat angles C4'-P-C4' energy: -134.597 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -174.780 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1910.712346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.712346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.815322 (E_RNA) where: Base-Base interactions energy: -1292.342 where: short stacking energy: -551.841 Base-Backbone interact. energy: 0.192 local terms energy: -623.665452 where: bonds (distance) C4'-P energy: -122.428 bonds (distance) P-C4' energy: -108.847 flat angles C4'-P-C4' energy: -138.143 flat angles P-C4'-P energy: -94.636 tors. eta vs tors. theta energy: -159.611 Dist. restrs. and SS energy: 5.103 (S_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: 287 Temperature: 1.200000 Total energy: -1550.515886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.515886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.069588 (E_RNA) where: Base-Base interactions energy: -1013.239 where: short stacking energy: -451.786 Base-Backbone interact. energy: -2.710 local terms energy: -538.121229 where: bonds (distance) C4'-P energy: -122.454 bonds (distance) P-C4' energy: -111.124 flat angles C4'-P-C4' energy: -117.395 flat angles P-C4'-P energy: -77.404 tors. eta vs tors. theta energy: -109.744 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1420.931606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.931606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.319092 (E_RNA) where: Base-Base interactions energy: -932.676 where: short stacking energy: -386.151 Base-Backbone interact. energy: 2.657 local terms energy: -497.299605 where: bonds (distance) C4'-P energy: -113.551 bonds (distance) P-C4' energy: -130.128 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -69.885 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: 6.387 (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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1428.855532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.855532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.851654 (E_RNA) where: Base-Base interactions energy: -941.199 where: short stacking energy: -384.703 Base-Backbone interact. energy: -1.958 local terms energy: -491.695079 where: bonds (distance) C4'-P energy: -102.261 bonds (distance) P-C4' energy: -104.615 flat angles C4'-P-C4' energy: -129.859 flat angles P-C4'-P energy: -68.980 tors. eta vs tors. theta energy: -85.980 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1219.090937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.090937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.624559 (E_RNA) where: Base-Base interactions energy: -798.184 where: short stacking energy: -340.304 Base-Backbone interact. energy: 5.001 local terms energy: -441.441272 where: bonds (distance) C4'-P energy: -94.390 bonds (distance) P-C4' energy: -116.789 flat angles C4'-P-C4' energy: -107.784 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 15.534 (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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2449.978272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.978272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.315474 (E_RNA) where: Base-Base interactions energy: -1669.527 where: short stacking energy: -740.792 Base-Backbone interact. energy: -1.585 local terms energy: -787.203348 where: bonds (distance) C4'-P energy: -145.472 bonds (distance) P-C4' energy: -145.791 flat angles C4'-P-C4' energy: -156.860 flat angles P-C4'-P energy: -98.169 tors. eta vs tors. theta energy: -240.912 Dist. restrs. and SS energy: 8.337 (S_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: 288 Temperature: 0.950000 Total energy: -2383.290599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.290599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.825851 (E_RNA) where: Base-Base interactions energy: -1648.615 where: short stacking energy: -688.583 Base-Backbone interact. energy: -4.932 local terms energy: -732.279285 where: bonds (distance) C4'-P energy: -136.306 bonds (distance) P-C4' energy: -133.382 flat angles C4'-P-C4' energy: -155.560 flat angles P-C4'-P energy: -98.011 tors. eta vs tors. theta energy: -209.021 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2127.212596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.212596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.300913 (E_RNA) where: Base-Base interactions energy: -1444.382 where: short stacking energy: -619.892 Base-Backbone interact. energy: -2.675 local terms energy: -684.244085 where: bonds (distance) C4'-P energy: -136.591 bonds (distance) P-C4' energy: -126.381 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -102.661 tors. eta vs tors. theta energy: -175.274 Dist. restrs. and SS energy: 4.088 (S_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: 288 Temperature: 1.050000 Total energy: -2069.414042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.414042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.968494 (E_RNA) where: Base-Base interactions energy: -1380.215 where: short stacking energy: -615.877 Base-Backbone interact. energy: -1.238 local terms energy: -693.515443 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -151.934 flat angles P-C4'-P energy: -98.249 tors. eta vs tors. theta energy: -187.211 Dist. restrs. and SS energy: 5.554 (S_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: 288 Temperature: 1.100000 Total energy: -1985.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.846449 (E_RNA) where: Base-Base interactions energy: -1335.094 where: short stacking energy: -592.057 Base-Backbone interact. energy: 1.851 local terms energy: -658.603746 where: bonds (distance) C4'-P energy: -118.177 bonds (distance) P-C4' energy: -125.069 flat angles C4'-P-C4' energy: -147.343 flat angles P-C4'-P energy: -87.274 tors. eta vs tors. theta energy: -180.740 Dist. restrs. and SS energy: 6.786 (S_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: 288 Temperature: 1.150000 Total energy: -1954.663016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.663016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.529131 (E_RNA) where: Base-Base interactions energy: -1325.712 where: short stacking energy: -560.286 Base-Backbone interact. energy: 0.955 local terms energy: -632.772249 where: bonds (distance) C4'-P energy: -96.758 bonds (distance) P-C4' energy: -129.985 flat angles C4'-P-C4' energy: -149.590 flat angles P-C4'-P energy: -86.904 tors. eta vs tors. theta energy: -169.535 Dist. restrs. and SS energy: 2.866 (S_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: 288 Temperature: 1.200000 Total energy: -1611.504931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.504931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.306386 (E_RNA) where: Base-Base interactions energy: -1060.456 where: short stacking energy: -443.737 Base-Backbone interact. energy: -1.200 local terms energy: -552.649868 where: bonds (distance) C4'-P energy: -105.391 bonds (distance) P-C4' energy: -121.351 flat angles C4'-P-C4' energy: -135.653 flat angles P-C4'-P energy: -70.593 tors. eta vs tors. theta energy: -119.662 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1421.921797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.921797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.406973 (E_RNA) where: Base-Base interactions energy: -937.924 where: short stacking energy: -426.420 Base-Backbone interact. energy: 1.079 local terms energy: -492.562483 where: bonds (distance) C4'-P energy: -95.283 bonds (distance) P-C4' energy: -111.585 flat angles C4'-P-C4' energy: -111.772 flat angles P-C4'-P energy: -84.810 tors. eta vs tors. theta energy: -89.113 Dist. restrs. and SS energy: 7.485 (S_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: 288 Temperature: 1.300000 Total energy: -1443.483226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.483226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.737312 (E_RNA) where: Base-Base interactions energy: -948.197 where: short stacking energy: -385.859 Base-Backbone interact. energy: 2.167 local terms energy: -499.707536 where: bonds (distance) C4'-P energy: -97.509 bonds (distance) P-C4' energy: -109.071 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -72.745 tors. eta vs tors. theta energy: -97.463 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1175.837134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.837134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.251359 (E_RNA) where: Base-Base interactions energy: -750.257 where: short stacking energy: -293.865 Base-Backbone interact. energy: 1.672 local terms energy: -450.666544 where: bonds (distance) C4'-P energy: -102.942 bonds (distance) P-C4' energy: -114.571 flat angles C4'-P-C4' energy: -112.297 flat angles P-C4'-P energy: -64.082 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 23.414 (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: 289 Temperature: 0.900000 Total energy: -2420.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.033654 (E_RNA) where: Base-Base interactions energy: -1644.208 where: short stacking energy: -730.880 Base-Backbone interact. energy: -0.907 local terms energy: -782.918272 where: bonds (distance) C4'-P energy: -145.374 bonds (distance) P-C4' energy: -139.579 flat angles C4'-P-C4' energy: -156.552 flat angles P-C4'-P energy: -110.244 tors. eta vs tors. theta energy: -231.169 Dist. restrs. and SS energy: 8.021 (S_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: 289 Temperature: 0.950000 Total energy: -2323.985291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.985291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.941498 (E_RNA) where: Base-Base interactions energy: -1601.696 where: short stacking energy: -680.750 Base-Backbone interact. energy: -2.957 local terms energy: -722.288537 where: bonds (distance) C4'-P energy: -126.635 bonds (distance) P-C4' energy: -126.569 flat angles C4'-P-C4' energy: -156.486 flat angles P-C4'-P energy: -109.155 tors. eta vs tors. theta energy: -203.442 Dist. restrs. and SS energy: 2.956 (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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2164.554250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.554250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.452685 (E_RNA) where: Base-Base interactions energy: -1450.889 where: short stacking energy: -624.344 Base-Backbone interact. energy: 0.787 local terms energy: -719.350294 where: bonds (distance) C4'-P energy: -137.114 bonds (distance) P-C4' energy: -129.332 flat angles C4'-P-C4' energy: -153.188 flat angles P-C4'-P energy: -105.327 tors. eta vs tors. theta energy: -194.389 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2061.384877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.384877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.821651 (E_RNA) where: Base-Base interactions energy: -1378.611 where: short stacking energy: -611.528 Base-Backbone interact. energy: 2.418 local terms energy: -688.627706 where: bonds (distance) C4'-P energy: -135.270 bonds (distance) P-C4' energy: -113.192 flat angles C4'-P-C4' energy: -141.965 flat angles P-C4'-P energy: -109.026 tors. eta vs tors. theta energy: -189.175 Dist. restrs. and SS energy: 3.437 (S_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: 289 Temperature: 1.100000 Total energy: -1987.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.490894 (E_RNA) where: Base-Base interactions energy: -1316.354 where: short stacking energy: -607.432 Base-Backbone interact. energy: -4.297 local terms energy: -671.840481 where: bonds (distance) C4'-P energy: -138.766 bonds (distance) P-C4' energy: -113.017 flat angles C4'-P-C4' energy: -144.694 flat angles P-C4'-P energy: -82.618 tors. eta vs tors. theta energy: -192.745 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1903.506830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.506830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.445745 (E_RNA) where: Base-Base interactions energy: -1286.177 where: short stacking energy: -517.637 Base-Backbone interact. energy: -1.057 local terms energy: -618.211469 where: bonds (distance) C4'-P energy: -125.904 bonds (distance) P-C4' energy: -135.208 flat angles C4'-P-C4' energy: -114.887 flat angles P-C4'-P energy: -83.740 tors. eta vs tors. theta energy: -158.473 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1585.043427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.043427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.809565 (E_RNA) where: Base-Base interactions energy: -1037.322 where: short stacking energy: -468.951 Base-Backbone interact. energy: -1.691 local terms energy: -548.795941 where: bonds (distance) C4'-P energy: -126.326 bonds (distance) P-C4' energy: -110.273 flat angles C4'-P-C4' energy: -123.740 flat angles P-C4'-P energy: -62.260 tors. eta vs tors. theta energy: -126.197 Dist. restrs. and SS energy: 2.766 (S_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: 289 Temperature: 1.250000 Total energy: -1509.279743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.279743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.490210 (E_RNA) where: Base-Base interactions energy: -997.072 where: short stacking energy: -428.114 Base-Backbone interact. energy: -4.147 local terms energy: -511.271564 where: bonds (distance) C4'-P energy: -114.691 bonds (distance) P-C4' energy: -116.690 flat angles C4'-P-C4' energy: -112.677 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -106.380 Dist. restrs. and SS energy: 3.210 (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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1327.892757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.892757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.507313 (E_RNA) where: Base-Base interactions energy: -846.435 where: short stacking energy: -328.003 Base-Backbone interact. energy: 0.142 local terms energy: -486.214125 where: bonds (distance) C4'-P energy: -107.623 bonds (distance) P-C4' energy: -128.152 flat angles C4'-P-C4' energy: -105.672 flat angles P-C4'-P energy: -66.504 tors. eta vs tors. theta energy: -78.263 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1173.430326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.430326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.091077 (E_RNA) where: Base-Base interactions energy: -787.180 where: short stacking energy: -321.553 Base-Backbone interact. energy: -4.617 local terms energy: -400.294297 where: bonds (distance) C4'-P energy: -96.486 bonds (distance) P-C4' energy: -93.665 flat angles C4'-P-C4' energy: -106.175 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 18.661 (S_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: 290 Temperature: 0.900000 Total energy: -2370.978083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.978083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.636389 (E_RNA) where: Base-Base interactions energy: -1618.341 where: short stacking energy: -666.681 Base-Backbone interact. energy: -4.218 local terms energy: -750.077483 where: bonds (distance) C4'-P energy: -144.244 bonds (distance) P-C4' energy: -140.898 flat angles C4'-P-C4' energy: -162.885 flat angles P-C4'-P energy: -94.234 tors. eta vs tors. theta energy: -207.816 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: 290 Temperature: 0.950000 Total energy: -2336.381697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.381697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.865919 (E_RNA) where: Base-Base interactions energy: -1585.214 where: short stacking energy: -691.576 Base-Backbone interact. energy: -4.275 local terms energy: -754.376875 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -136.338 flat angles C4'-P-C4' energy: -155.638 flat angles P-C4'-P energy: -97.058 tors. eta vs tors. theta energy: -229.480 Dist. restrs. and SS energy: 7.484 (S_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: 290 Temperature: 1.000000 Total energy: -2135.497209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.497209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.977666 (E_RNA) where: Base-Base interactions energy: -1478.344 where: short stacking energy: -631.421 Base-Backbone interact. energy: 1.343 local terms energy: -663.976353 where: bonds (distance) C4'-P energy: -118.156 bonds (distance) P-C4' energy: -134.786 flat angles C4'-P-C4' energy: -137.808 flat angles P-C4'-P energy: -97.053 tors. eta vs tors. theta energy: -176.173 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2042.966007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.966007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.179661 (E_RNA) where: Base-Base interactions energy: -1368.623 where: short stacking energy: -609.247 Base-Backbone interact. energy: -2.762 local terms energy: -674.795522 where: bonds (distance) C4'-P energy: -133.402 bonds (distance) P-C4' energy: -131.804 flat angles C4'-P-C4' energy: -138.711 flat angles P-C4'-P energy: -87.882 tors. eta vs tors. theta energy: -182.996 Dist. restrs. and SS energy: 3.214 (S_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: 290 Temperature: 1.100000 Total energy: -2017.051033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.051033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.513225 (E_RNA) where: Base-Base interactions energy: -1353.931 where: short stacking energy: -576.193 Base-Backbone interact. energy: -2.865 local terms energy: -666.717238 where: bonds (distance) C4'-P energy: -145.280 bonds (distance) P-C4' energy: -125.949 flat angles C4'-P-C4' energy: -140.826 flat angles P-C4'-P energy: -87.370 tors. eta vs tors. theta energy: -167.292 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1924.770869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.770869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.068918 (E_RNA) where: Base-Base interactions energy: -1314.216 where: short stacking energy: -547.040 Base-Backbone interact. energy: -0.019 local terms energy: -613.833238 where: bonds (distance) C4'-P energy: -112.158 bonds (distance) P-C4' energy: -128.678 flat angles C4'-P-C4' energy: -135.015 flat angles P-C4'-P energy: -79.245 tors. eta vs tors. theta energy: -158.737 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1574.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.964730 (E_RNA) where: Base-Base interactions energy: -1020.345 where: short stacking energy: -457.570 Base-Backbone interact. energy: -3.087 local terms energy: -558.532898 where: bonds (distance) C4'-P energy: -125.190 bonds (distance) P-C4' energy: -123.533 flat angles C4'-P-C4' energy: -115.179 flat angles P-C4'-P energy: -80.032 tors. eta vs tors. theta energy: -114.599 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1465.136215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.136215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.092289 (E_RNA) where: Base-Base interactions energy: -936.573 where: short stacking energy: -389.586 Base-Backbone interact. energy: -3.910 local terms energy: -527.608980 where: bonds (distance) C4'-P energy: -115.361 bonds (distance) P-C4' energy: -108.402 flat angles C4'-P-C4' energy: -126.563 flat angles P-C4'-P energy: -75.565 tors. eta vs tors. theta energy: -101.717 Dist. restrs. and SS energy: 2.956 (S_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: -1410.998177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.998177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.853331 (E_RNA) where: Base-Base interactions energy: -933.636 where: short stacking energy: -369.810 Base-Backbone interact. energy: 1.249 local terms energy: -486.466115 where: bonds (distance) C4'-P energy: -93.857 bonds (distance) P-C4' energy: -130.199 flat angles C4'-P-C4' energy: -107.979 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: 7.855 (S_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: -1145.185509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.185509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.864592 (E_RNA) where: Base-Base interactions energy: -702.412 where: short stacking energy: -276.237 Base-Backbone interact. energy: 4.550 local terms energy: -467.002560 where: bonds (distance) C4'-P energy: -97.660 bonds (distance) P-C4' energy: -143.645 flat angles C4'-P-C4' energy: -107.847 flat angles P-C4'-P energy: -70.721 tors. eta vs tors. theta energy: -47.129 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2385.507643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.507643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.489236 (E_RNA) where: Base-Base interactions energy: -1620.959 where: short stacking energy: -676.046 Base-Backbone interact. energy: -8.540 local terms energy: -758.990494 where: bonds (distance) C4'-P energy: -139.661 bonds (distance) P-C4' energy: -145.135 flat angles C4'-P-C4' energy: -161.291 flat angles P-C4'-P energy: -106.139 tors. eta vs tors. theta energy: -206.764 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2345.089166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.089166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.117647 (E_RNA) where: Base-Base interactions energy: -1580.352 where: short stacking energy: -682.887 Base-Backbone interact. energy: -6.126 local terms energy: -767.639613 where: bonds (distance) C4'-P energy: -137.470 bonds (distance) P-C4' energy: -146.082 flat angles C4'-P-C4' energy: -151.676 flat angles P-C4'-P energy: -108.891 tors. eta vs tors. theta energy: -223.521 Dist. restrs. and SS energy: 9.028 (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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2111.223173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.223173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.977985 (E_RNA) where: Base-Base interactions energy: -1446.897 where: short stacking energy: -627.754 Base-Backbone interact. energy: -2.275 local terms energy: -665.806154 where: bonds (distance) C4'-P energy: -110.168 bonds (distance) P-C4' energy: -133.493 flat angles C4'-P-C4' energy: -155.274 flat angles P-C4'-P energy: -96.537 tors. eta vs tors. theta energy: -170.333 Dist. restrs. and SS energy: 3.755 (S_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: 291 Temperature: 1.050000 Total energy: -2068.084091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.084091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.468901 (E_RNA) where: Base-Base interactions energy: -1394.422 where: short stacking energy: -613.943 Base-Backbone interact. energy: -0.638 local terms energy: -675.409020 where: bonds (distance) C4'-P energy: -131.400 bonds (distance) P-C4' energy: -136.749 flat angles C4'-P-C4' energy: -125.880 flat angles P-C4'-P energy: -98.578 tors. eta vs tors. theta energy: -182.802 Dist. restrs. and SS energy: 2.385 (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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1955.342155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.342155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.602055 (E_RNA) where: Base-Base interactions energy: -1309.481 where: short stacking energy: -569.982 Base-Backbone interact. energy: -1.629 local terms energy: -649.491702 where: bonds (distance) C4'-P energy: -134.452 bonds (distance) P-C4' energy: -113.137 flat angles C4'-P-C4' energy: -143.594 flat angles P-C4'-P energy: -88.186 tors. eta vs tors. theta energy: -170.122 Dist. restrs. and SS energy: 5.260 (S_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: 291 Temperature: 1.150000 Total energy: -1912.459183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.459183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.362454 (E_RNA) where: Base-Base interactions energy: -1297.847 where: short stacking energy: -548.661 Base-Backbone interact. energy: -3.434 local terms energy: -616.081713 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -123.835 flat angles C4'-P-C4' energy: -144.524 flat angles P-C4'-P energy: -82.964 tors. eta vs tors. theta energy: -150.467 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1518.911839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.911839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.236819 (E_RNA) where: Base-Base interactions energy: -1001.031 where: short stacking energy: -435.151 Base-Backbone interact. energy: -4.192 local terms energy: -519.012926 where: bonds (distance) C4'-P energy: -115.081 bonds (distance) P-C4' energy: -111.843 flat angles C4'-P-C4' energy: -126.667 flat angles P-C4'-P energy: -73.755 tors. eta vs tors. theta energy: -91.667 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1443.294653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.294653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.972185 (E_RNA) where: Base-Base interactions energy: -948.238 where: short stacking energy: -394.183 Base-Backbone interact. energy: 1.360 local terms energy: -505.093761 where: bonds (distance) C4'-P energy: -113.336 bonds (distance) P-C4' energy: -109.482 flat angles C4'-P-C4' energy: -124.150 flat angles P-C4'-P energy: -69.307 tors. eta vs tors. theta energy: -88.818 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1427.714280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.714280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.241847 (E_RNA) where: Base-Base interactions energy: -920.776 where: short stacking energy: -371.373 Base-Backbone interact. energy: -1.804 local terms energy: -507.662183 where: bonds (distance) C4'-P energy: -103.115 bonds (distance) P-C4' energy: -126.376 flat angles C4'-P-C4' energy: -119.091 flat angles P-C4'-P energy: -81.617 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 2.528 (S_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: -1248.826435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.826435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.043720 (E_RNA) where: Base-Base interactions energy: -771.554 where: short stacking energy: -316.687 Base-Backbone interact. energy: -2.582 local terms energy: -487.908628 where: bonds (distance) C4'-P energy: -111.888 bonds (distance) P-C4' energy: -129.611 flat angles C4'-P-C4' energy: -114.517 flat angles P-C4'-P energy: -72.182 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 13.217 (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: 292 Temperature: 0.900000 Total energy: -2423.070690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.070690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.539689 (E_RNA) where: Base-Base interactions energy: -1667.535 where: short stacking energy: -669.837 Base-Backbone interact. energy: -7.292 local terms energy: -750.713218 where: bonds (distance) C4'-P energy: -136.870 bonds (distance) P-C4' energy: -132.935 flat angles C4'-P-C4' energy: -153.733 flat angles P-C4'-P energy: -106.896 tors. eta vs tors. theta energy: -220.279 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2367.281615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.281615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.264436 (E_RNA) where: Base-Base interactions energy: -1595.929 where: short stacking energy: -708.874 Base-Backbone interact. energy: -7.315 local terms energy: -770.021213 where: bonds (distance) C4'-P energy: -142.918 bonds (distance) P-C4' energy: -131.177 flat angles C4'-P-C4' energy: -162.432 flat angles P-C4'-P energy: -105.055 tors. eta vs tors. theta energy: -228.439 Dist. restrs. and SS energy: 5.983 (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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2100.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.372416 (E_RNA) where: Base-Base interactions energy: -1400.768 where: short stacking energy: -601.067 Base-Backbone interact. energy: -1.210 local terms energy: -700.394220 where: bonds (distance) C4'-P energy: -145.212 bonds (distance) P-C4' energy: -124.256 flat angles C4'-P-C4' energy: -147.690 flat angles P-C4'-P energy: -99.360 tors. eta vs tors. theta energy: -183.876 Dist. restrs. and SS energy: 2.039 (S_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: 292 Temperature: 1.050000 Total energy: -2082.466869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.466869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.457275 (E_RNA) where: Base-Base interactions energy: -1432.983 where: short stacking energy: -608.125 Base-Backbone interact. energy: -2.845 local terms energy: -651.630204 where: bonds (distance) C4'-P energy: -114.521 bonds (distance) P-C4' energy: -127.402 flat angles C4'-P-C4' energy: -134.308 flat angles P-C4'-P energy: -99.732 tors. eta vs tors. theta energy: -175.668 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1944.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.850279 (E_RNA) where: Base-Base interactions energy: -1301.202 where: short stacking energy: -546.503 Base-Backbone interact. energy: -1.539 local terms energy: -647.109407 where: bonds (distance) C4'-P energy: -116.378 bonds (distance) P-C4' energy: -129.472 flat angles C4'-P-C4' energy: -139.629 flat angles P-C4'-P energy: -107.581 tors. eta vs tors. theta energy: -154.049 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1874.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.572426 (E_RNA) where: Base-Base interactions energy: -1287.836 where: short stacking energy: -551.454 Base-Backbone interact. energy: -1.016 local terms energy: -588.720055 where: bonds (distance) C4'-P energy: -109.615 bonds (distance) P-C4' energy: -113.606 flat angles C4'-P-C4' energy: -135.921 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -152.533 Dist. restrs. and SS energy: 3.564 (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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1529.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.719425 (E_RNA) where: Base-Base interactions energy: -1013.526 where: short stacking energy: -439.166 Base-Backbone interact. energy: -1.574 local terms energy: -516.618825 where: bonds (distance) C4'-P energy: -106.905 bonds (distance) P-C4' energy: -119.232 flat angles C4'-P-C4' energy: -122.406 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -101.772 Dist. restrs. and SS energy: 2.466 (S_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: -1480.525414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.525414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.995305 (E_RNA) where: Base-Base interactions energy: -990.792 where: short stacking energy: -421.396 Base-Backbone interact. energy: -1.166 local terms energy: -490.036537 where: bonds (distance) C4'-P energy: -125.445 bonds (distance) P-C4' energy: -98.217 flat angles C4'-P-C4' energy: -110.541 flat angles P-C4'-P energy: -55.742 tors. eta vs tors. theta energy: -100.092 Dist. restrs. and SS energy: 1.470 (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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1379.729854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.729854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.079686 (E_RNA) where: Base-Base interactions energy: -881.106 where: short stacking energy: -371.257 Base-Backbone interact. energy: 1.135 local terms energy: -505.108322 where: bonds (distance) C4'-P energy: -107.417 bonds (distance) P-C4' energy: -128.859 flat angles C4'-P-C4' energy: -117.348 flat angles P-C4'-P energy: -66.445 tors. eta vs tors. theta energy: -85.040 Dist. restrs. and SS energy: 5.350 (S_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: -1202.693304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.693304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.572636 (E_RNA) where: Base-Base interactions energy: -752.151 where: short stacking energy: -328.691 Base-Backbone interact. energy: 7.582 local terms energy: -472.004180 where: bonds (distance) C4'-P energy: -106.977 bonds (distance) P-C4' energy: -123.356 flat angles C4'-P-C4' energy: -106.168 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 13.879 (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: 293 Temperature: 0.900000 Total energy: -2432.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.403067 (E_RNA) where: Base-Base interactions energy: -1662.062 where: short stacking energy: -689.359 Base-Backbone interact. energy: -5.395 local terms energy: -766.946951 where: bonds (distance) C4'-P energy: -144.525 bonds (distance) P-C4' energy: -143.612 flat angles C4'-P-C4' energy: -151.643 flat angles P-C4'-P energy: -110.136 tors. eta vs tors. theta energy: -217.030 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2333.593357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.593357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.883291 (E_RNA) where: Base-Base interactions energy: -1571.526 where: short stacking energy: -680.825 Base-Backbone interact. energy: -1.318 local terms energy: -767.039058 where: bonds (distance) C4'-P energy: -134.723 bonds (distance) P-C4' energy: -140.076 flat angles C4'-P-C4' energy: -162.993 flat angles P-C4'-P energy: -116.152 tors. eta vs tors. theta energy: -213.096 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2137.891533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.891533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.348108 (E_RNA) where: Base-Base interactions energy: -1404.927 where: short stacking energy: -627.612 Base-Backbone interact. energy: -1.747 local terms energy: -732.674117 where: bonds (distance) C4'-P energy: -138.879 bonds (distance) P-C4' energy: -133.351 flat angles C4'-P-C4' energy: -163.800 flat angles P-C4'-P energy: -106.418 tors. eta vs tors. theta energy: -190.226 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2102.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.728978 (E_RNA) where: Base-Base interactions energy: -1427.822 where: short stacking energy: -612.177 Base-Backbone interact. energy: -1.619 local terms energy: -677.287776 where: bonds (distance) C4'-P energy: -126.649 bonds (distance) P-C4' energy: -132.829 flat angles C4'-P-C4' energy: -141.732 flat angles P-C4'-P energy: -96.459 tors. eta vs tors. theta energy: -179.618 Dist. restrs. and SS energy: 4.561 (S_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: 293 Temperature: 1.100000 Total energy: -1974.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.128467 (E_RNA) where: Base-Base interactions energy: -1340.938 where: short stacking energy: -570.348 Base-Backbone interact. energy: -1.271 local terms energy: -636.919451 where: bonds (distance) C4'-P energy: -119.884 bonds (distance) P-C4' energy: -116.782 flat angles C4'-P-C4' energy: -141.117 flat angles P-C4'-P energy: -94.396 tors. eta vs tors. theta energy: -164.740 Dist. restrs. and SS energy: 4.731 (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: 293 Temperature: 1.150000 Total energy: -1932.487240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.487240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.939523 (E_RNA) where: Base-Base interactions energy: -1287.768 where: short stacking energy: -561.494 Base-Backbone interact. energy: -2.608 local terms energy: -645.563662 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -121.061 flat angles C4'-P-C4' energy: -134.884 flat angles P-C4'-P energy: -99.869 tors. eta vs tors. theta energy: -161.824 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1529.438740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.438740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.430022 (E_RNA) where: Base-Base interactions energy: -987.392 where: short stacking energy: -444.841 Base-Backbone interact. energy: -2.240 local terms energy: -545.798246 where: bonds (distance) C4'-P energy: -111.530 bonds (distance) P-C4' energy: -120.097 flat angles C4'-P-C4' energy: -122.959 flat angles P-C4'-P energy: -82.642 tors. eta vs tors. theta energy: -108.570 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1490.268207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.268207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.774147 (E_RNA) where: Base-Base interactions energy: -954.886 where: short stacking energy: -409.058 Base-Backbone interact. energy: 0.973 local terms energy: -538.861199 where: bonds (distance) C4'-P energy: -117.495 bonds (distance) P-C4' energy: -122.016 flat angles C4'-P-C4' energy: -135.442 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -97.035 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1440.501985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.501985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.295854 (E_RNA) where: Base-Base interactions energy: -937.346 where: short stacking energy: -399.822 Base-Backbone interact. energy: -2.654 local terms energy: -511.296741 where: bonds (distance) C4'-P energy: -115.124 bonds (distance) P-C4' energy: -110.880 flat angles C4'-P-C4' energy: -111.363 flat angles P-C4'-P energy: -75.237 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: 10.794 (S_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: -1228.457562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.457562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.148638 (E_RNA) where: Base-Base interactions energy: -786.358 where: short stacking energy: -314.358 Base-Backbone interact. energy: 4.173 local terms energy: -449.963793 where: bonds (distance) C4'-P energy: -101.967 bonds (distance) P-C4' energy: -109.158 flat angles C4'-P-C4' energy: -118.830 flat angles P-C4'-P energy: -66.228 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 3.691 (S_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: 294 Temperature: 0.900000 Total energy: -2436.130348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.130348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.108044 (E_RNA) where: Base-Base interactions energy: -1671.142 where: short stacking energy: -706.466 Base-Backbone interact. energy: -1.281 local terms energy: -765.685019 where: bonds (distance) C4'-P energy: -139.704 bonds (distance) P-C4' energy: -144.209 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -117.049 tors. eta vs tors. theta energy: -218.660 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2357.245421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.245421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.396446 (E_RNA) where: Base-Base interactions energy: -1636.370 where: short stacking energy: -709.235 Base-Backbone interact. energy: -2.890 local terms energy: -726.136719 where: bonds (distance) C4'-P energy: -130.101 bonds (distance) P-C4' energy: -132.417 flat angles C4'-P-C4' energy: -156.709 flat angles P-C4'-P energy: -98.612 tors. eta vs tors. theta energy: -208.298 Dist. restrs. and SS energy: 8.151 (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: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2101.840491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.840491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.929520 (E_RNA) where: Base-Base interactions energy: -1398.477 where: short stacking energy: -623.915 Base-Backbone interact. energy: 0.865 local terms energy: -707.317039 where: bonds (distance) C4'-P energy: -142.519 bonds (distance) P-C4' energy: -137.835 flat angles C4'-P-C4' energy: -145.450 flat angles P-C4'-P energy: -96.332 tors. eta vs tors. theta energy: -185.181 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2039.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.369975 (E_RNA) where: Base-Base interactions energy: -1336.611 where: short stacking energy: -589.932 Base-Backbone interact. energy: -2.610 local terms energy: -702.148572 where: bonds (distance) C4'-P energy: -124.751 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -158.304 flat angles P-C4'-P energy: -108.769 tors. eta vs tors. theta energy: -189.266 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1970.365385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.365385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.399530 (E_RNA) where: Base-Base interactions energy: -1326.443 where: short stacking energy: -570.947 Base-Backbone interact. energy: -2.528 local terms energy: -646.427953 where: bonds (distance) C4'-P energy: -114.912 bonds (distance) P-C4' energy: -128.471 flat angles C4'-P-C4' energy: -152.032 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -167.890 Dist. restrs. and SS energy: 5.034 (S_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: 294 Temperature: 1.150000 Total energy: -1873.232698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.232698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.349029 (E_RNA) where: Base-Base interactions energy: -1262.861 where: short stacking energy: -535.888 Base-Backbone interact. energy: -2.367 local terms energy: -610.120748 where: bonds (distance) C4'-P energy: -125.196 bonds (distance) P-C4' energy: -124.736 flat angles C4'-P-C4' energy: -142.687 flat angles P-C4'-P energy: -69.476 tors. eta vs tors. theta energy: -148.026 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1528.408889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.408889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.925089 (E_RNA) where: Base-Base interactions energy: -969.289 where: short stacking energy: -437.500 Base-Backbone interact. energy: 1.022 local terms energy: -563.658712 where: bonds (distance) C4'-P energy: -109.752 bonds (distance) P-C4' energy: -127.892 flat angles C4'-P-C4' energy: -133.892 flat angles P-C4'-P energy: -85.201 tors. eta vs tors. theta energy: -106.922 Dist. restrs. and SS energy: 3.516 (S_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: 294 Temperature: 1.250000 Total energy: -1438.986119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.561286 (E_RNA) where: Base-Base interactions energy: -915.217 where: short stacking energy: -386.569 Base-Backbone interact. energy: -3.573 local terms energy: -526.771243 where: bonds (distance) C4'-P energy: -125.580 bonds (distance) P-C4' energy: -121.827 flat angles C4'-P-C4' energy: -122.778 flat angles P-C4'-P energy: -73.649 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: 6.575 (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: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1462.789941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.789941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.419335 (E_RNA) where: Base-Base interactions energy: -948.553 where: short stacking energy: -411.496 Base-Backbone interact. energy: -3.621 local terms energy: -520.244487 where: bonds (distance) C4'-P energy: -115.028 bonds (distance) P-C4' energy: -120.297 flat angles C4'-P-C4' energy: -112.594 flat angles P-C4'-P energy: -66.471 tors. eta vs tors. theta energy: -105.854 Dist. restrs. and SS energy: 9.629 (S_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: -1294.346242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.346242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.041975 (E_RNA) where: Base-Base interactions energy: -865.265 where: short stacking energy: -373.030 Base-Backbone interact. energy: 7.800 local terms energy: -444.577621 where: bonds (distance) C4'-P energy: -91.325 bonds (distance) P-C4' energy: -114.859 flat angles C4'-P-C4' energy: -97.541 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -86.111 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2403.639614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.639614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.614512 (E_RNA) where: Base-Base interactions energy: -1668.264 where: short stacking energy: -696.107 Base-Backbone interact. energy: -2.250 local terms energy: -736.100958 where: bonds (distance) C4'-P energy: -140.232 bonds (distance) P-C4' energy: -141.590 flat angles C4'-P-C4' energy: -148.932 flat angles P-C4'-P energy: -103.755 tors. eta vs tors. theta energy: -201.592 Dist. restrs. and SS energy: 2.975 (S_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: 295 Temperature: 0.950000 Total energy: -2368.832555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.246047 (E_RNA) where: Base-Base interactions energy: -1624.801 where: short stacking energy: -710.078 Base-Backbone interact. energy: -1.308 local terms energy: -750.136707 where: bonds (distance) C4'-P energy: -116.813 bonds (distance) P-C4' energy: -132.805 flat angles C4'-P-C4' energy: -157.795 flat angles P-C4'-P energy: -115.440 tors. eta vs tors. theta energy: -227.285 Dist. restrs. and SS energy: 7.413 (S_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: 295 Temperature: 1.000000 Total energy: -2107.551862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.551862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.937481 (E_RNA) where: Base-Base interactions energy: -1404.362 where: short stacking energy: -616.713 Base-Backbone interact. energy: -2.998 local terms energy: -701.577086 where: bonds (distance) C4'-P energy: -130.149 bonds (distance) P-C4' energy: -138.636 flat angles C4'-P-C4' energy: -148.528 flat angles P-C4'-P energy: -93.380 tors. eta vs tors. theta energy: -190.884 Dist. restrs. and SS energy: 1.386 (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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2039.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.331754 (E_RNA) where: Base-Base interactions energy: -1351.781 where: short stacking energy: -577.840 Base-Backbone interact. energy: -4.911 local terms energy: -684.639811 where: bonds (distance) C4'-P energy: -124.731 bonds (distance) P-C4' energy: -137.690 flat angles C4'-P-C4' energy: -137.561 flat angles P-C4'-P energy: -102.100 tors. eta vs tors. theta energy: -182.558 Dist. restrs. and SS energy: 1.373 (S_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: 295 Temperature: 1.100000 Total energy: -1959.694994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.694994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.700373 (E_RNA) where: Base-Base interactions energy: -1302.640 where: short stacking energy: -577.741 Base-Backbone interact. energy: -2.022 local terms energy: -662.038550 where: bonds (distance) C4'-P energy: -134.500 bonds (distance) P-C4' energy: -113.727 flat angles C4'-P-C4' energy: -145.721 flat angles P-C4'-P energy: -92.115 tors. eta vs tors. theta energy: -175.977 Dist. restrs. and SS energy: 7.005 (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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1860.408155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.408155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.520314 (E_RNA) where: Base-Base interactions energy: -1190.605 where: short stacking energy: -529.071 Base-Backbone interact. energy: -2.392 local terms energy: -670.522836 where: bonds (distance) C4'-P energy: -143.226 bonds (distance) P-C4' energy: -131.924 flat angles C4'-P-C4' energy: -147.528 flat angles P-C4'-P energy: -101.562 tors. eta vs tors. theta energy: -146.282 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1533.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.312073 (E_RNA) where: Base-Base interactions energy: -973.945 where: short stacking energy: -416.582 Base-Backbone interact. energy: 6.071 local terms energy: -568.437455 where: bonds (distance) C4'-P energy: -127.943 bonds (distance) P-C4' energy: -119.331 flat angles C4'-P-C4' energy: -132.478 flat angles P-C4'-P energy: -81.477 tors. eta vs tors. theta energy: -107.209 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1508.035826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.035826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.952972 (E_RNA) where: Base-Base interactions energy: -994.878 where: short stacking energy: -407.284 Base-Backbone interact. energy: -1.746 local terms energy: -514.328486 where: bonds (distance) C4'-P energy: -105.608 bonds (distance) P-C4' energy: -118.800 flat angles C4'-P-C4' energy: -118.161 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -104.256 Dist. restrs. and SS energy: 2.917 (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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1428.956300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.192912 (E_RNA) where: Base-Base interactions energy: -895.574 where: short stacking energy: -373.086 Base-Backbone interact. energy: -3.898 local terms energy: -533.720744 where: bonds (distance) C4'-P energy: -100.966 bonds (distance) P-C4' energy: -141.695 flat angles C4'-P-C4' energy: -93.979 flat angles P-C4'-P energy: -97.555 tors. eta vs tors. theta energy: -99.526 Dist. restrs. and SS energy: 4.237 (S_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: -1364.910551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.910551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.682549 (E_RNA) where: Base-Base interactions energy: -898.157 where: short stacking energy: -388.613 Base-Backbone interact. energy: -2.921 local terms energy: -469.604376 where: bonds (distance) C4'-P energy: -107.930 bonds (distance) P-C4' energy: -121.221 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -92.829 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2396.868087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.868087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.274149 (E_RNA) where: Base-Base interactions energy: -1671.265 where: short stacking energy: -703.420 Base-Backbone interact. energy: -5.202 local terms energy: -722.807966 where: bonds (distance) C4'-P energy: -130.749 bonds (distance) P-C4' energy: -149.260 flat angles C4'-P-C4' energy: -144.350 flat angles P-C4'-P energy: -84.829 tors. eta vs tors. theta energy: -213.620 Dist. restrs. and SS energy: 2.406 (S_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: 296 Temperature: 0.950000 Total energy: -2363.641051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.641051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.523258 (E_RNA) where: Base-Base interactions energy: -1619.974 where: short stacking energy: -706.434 Base-Backbone interact. energy: -0.171 local terms energy: -749.378504 where: bonds (distance) C4'-P energy: -135.840 bonds (distance) P-C4' energy: -123.357 flat angles C4'-P-C4' energy: -162.255 flat angles P-C4'-P energy: -103.385 tors. eta vs tors. theta energy: -224.540 Dist. restrs. and SS energy: 5.882 (S_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: 296 Temperature: 1.000000 Total energy: -2130.816022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.816022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.073061 (E_RNA) where: Base-Base interactions energy: -1426.360 where: short stacking energy: -664.175 Base-Backbone interact. energy: -0.117 local terms energy: -705.596289 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -141.703 flat angles C4'-P-C4' energy: -140.686 flat angles P-C4'-P energy: -94.149 tors. eta vs tors. theta energy: -207.324 Dist. restrs. and SS energy: 1.257 (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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2091.929274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.929274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.645132 (E_RNA) where: Base-Base interactions energy: -1421.029 where: short stacking energy: -603.929 Base-Backbone interact. energy: -1.004 local terms energy: -672.612135 where: bonds (distance) C4'-P energy: -120.622 bonds (distance) P-C4' energy: -141.229 flat angles C4'-P-C4' energy: -137.654 flat angles P-C4'-P energy: -91.796 tors. eta vs tors. theta energy: -181.311 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2034.766411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.766411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.636474 (E_RNA) where: Base-Base interactions energy: -1389.032 where: short stacking energy: -584.472 Base-Backbone interact. energy: -2.666 local terms energy: -648.937900 where: bonds (distance) C4'-P energy: -113.275 bonds (distance) P-C4' energy: -133.529 flat angles C4'-P-C4' energy: -141.384 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -169.816 Dist. restrs. and SS energy: 5.870 (S_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: 296 Temperature: 1.150000 Total energy: -1864.686032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.686032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.960161 (E_RNA) where: Base-Base interactions energy: -1243.801 where: short stacking energy: -540.017 Base-Backbone interact. energy: -1.885 local terms energy: -621.273731 where: bonds (distance) C4'-P energy: -117.532 bonds (distance) P-C4' energy: -107.639 flat angles C4'-P-C4' energy: -147.851 flat angles P-C4'-P energy: -79.472 tors. eta vs tors. theta energy: -168.781 Dist. restrs. and SS energy: 2.274 (S_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: 296 Temperature: 1.200000 Total energy: -1612.774657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.774657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.405782 (E_RNA) where: Base-Base interactions energy: -1050.938 where: short stacking energy: -471.759 Base-Backbone interact. energy: -2.587 local terms energy: -561.880852 where: bonds (distance) C4'-P energy: -113.043 bonds (distance) P-C4' energy: -113.812 flat angles C4'-P-C4' energy: -117.092 flat angles P-C4'-P energy: -93.423 tors. eta vs tors. theta energy: -124.511 Dist. restrs. and SS energy: 2.631 (S_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: 296 Temperature: 1.250000 Total energy: -1518.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.878835 (E_RNA) where: Base-Base interactions energy: -978.551 where: short stacking energy: -454.221 Base-Backbone interact. energy: 3.106 local terms energy: -552.433590 where: bonds (distance) C4'-P energy: -114.909 bonds (distance) P-C4' energy: -102.892 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -77.329 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1376.475969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.475969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.729833 (E_RNA) where: Base-Base interactions energy: -910.043 where: short stacking energy: -342.695 Base-Backbone interact. energy: -0.487 local terms energy: -470.199569 where: bonds (distance) C4'-P energy: -111.986 bonds (distance) P-C4' energy: -112.547 flat angles C4'-P-C4' energy: -116.638 flat angles P-C4'-P energy: -63.825 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 4.254 (S_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: -1324.493131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.493131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.852569 (E_RNA) where: Base-Base interactions energy: -855.187 where: short stacking energy: -350.030 Base-Backbone interact. energy: 3.301 local terms energy: -488.966628 where: bonds (distance) C4'-P energy: -102.157 bonds (distance) P-C4' energy: -103.452 flat angles C4'-P-C4' energy: -119.859 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: 16.359 (S_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: 297 Temperature: 0.900000 Total energy: -2440.958605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.958605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.661476 (E_RNA) where: Base-Base interactions energy: -1678.606 where: short stacking energy: -691.421 Base-Backbone interact. energy: -6.298 local terms energy: -758.757201 where: bonds (distance) C4'-P energy: -130.836 bonds (distance) P-C4' energy: -134.387 flat angles C4'-P-C4' energy: -166.214 flat angles P-C4'-P energy: -105.786 tors. eta vs tors. theta energy: -221.536 Dist. restrs. and SS energy: 2.703 (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: 297 Temperature: 0.950000 Total energy: -2363.867843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.867843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.841727 (E_RNA) where: Base-Base interactions energy: -1603.073 where: short stacking energy: -692.071 Base-Backbone interact. energy: 4.202 local terms energy: -770.970556 where: bonds (distance) C4'-P energy: -129.075 bonds (distance) P-C4' energy: -138.330 flat angles C4'-P-C4' energy: -155.757 flat angles P-C4'-P energy: -119.068 tors. eta vs tors. theta energy: -228.740 Dist. restrs. and SS energy: 5.974 (S_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: 297 Temperature: 1.000000 Total energy: -2135.599485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.599485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.221391 (E_RNA) where: Base-Base interactions energy: -1426.772 where: short stacking energy: -620.307 Base-Backbone interact. energy: 0.816 local terms energy: -711.264726 where: bonds (distance) C4'-P energy: -121.346 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -141.527 flat angles P-C4'-P energy: -109.793 tors. eta vs tors. theta energy: -197.889 Dist. restrs. and SS energy: 1.622 (S_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: 297 Temperature: 1.050000 Total energy: -2077.580257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.580257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.909426 (E_RNA) where: Base-Base interactions energy: -1415.676 where: short stacking energy: -608.129 Base-Backbone interact. energy: -1.267 local terms energy: -662.966395 where: bonds (distance) C4'-P energy: -127.128 bonds (distance) P-C4' energy: -130.061 flat angles C4'-P-C4' energy: -141.874 flat angles P-C4'-P energy: -88.571 tors. eta vs tors. theta energy: -175.333 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1994.815760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.815760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.436514 (E_RNA) where: Base-Base interactions energy: -1351.192 where: short stacking energy: -577.017 Base-Backbone interact. energy: -4.576 local terms energy: -645.668183 where: bonds (distance) C4'-P energy: -115.339 bonds (distance) P-C4' energy: -133.656 flat angles C4'-P-C4' energy: -143.240 flat angles P-C4'-P energy: -84.589 tors. eta vs tors. theta energy: -168.844 Dist. restrs. and SS energy: 6.621 (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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1933.257009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.257009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.452971 (E_RNA) where: Base-Base interactions energy: -1301.143 where: short stacking energy: -550.892 Base-Backbone interact. energy: -0.120 local terms energy: -634.189611 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -138.617 flat angles C4'-P-C4' energy: -111.778 flat angles P-C4'-P energy: -90.562 tors. eta vs tors. theta energy: -165.503 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1596.819287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.819287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.441588 (E_RNA) where: Base-Base interactions energy: -1056.707 where: short stacking energy: -425.103 Base-Backbone interact. energy: 3.611 local terms energy: -548.345849 where: bonds (distance) C4'-P energy: -118.309 bonds (distance) P-C4' energy: -117.086 flat angles C4'-P-C4' energy: -129.245 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -106.287 Dist. restrs. and SS energy: 4.622 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1467.915689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.915689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.840775 (E_RNA) where: Base-Base interactions energy: -963.220 where: short stacking energy: -410.882 Base-Backbone interact. energy: 5.501 local terms energy: -513.121168 where: bonds (distance) C4'-P energy: -119.873 bonds (distance) P-C4' energy: -110.612 flat angles C4'-P-C4' energy: -118.540 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -103.422 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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1367.702315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.702315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.541076 (E_RNA) where: Base-Base interactions energy: -903.921 where: short stacking energy: -400.325 Base-Backbone interact. energy: 2.787 local terms energy: -478.406907 where: bonds (distance) C4'-P energy: -101.819 bonds (distance) P-C4' energy: -106.836 flat angles C4'-P-C4' energy: -118.584 flat angles P-C4'-P energy: -62.764 tors. eta vs tors. theta energy: -88.403 Dist. restrs. and SS energy: 11.839 (S_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: -1296.338687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.338687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.374704 (E_RNA) where: Base-Base interactions energy: -857.209 where: short stacking energy: -334.053 Base-Backbone interact. energy: -3.922 local terms energy: -443.243590 where: bonds (distance) C4'-P energy: -102.457 bonds (distance) P-C4' energy: -113.748 flat angles C4'-P-C4' energy: -97.534 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 8.036 (S_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: 298 Temperature: 0.900000 Total energy: -2417.870429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.870429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.304157 (E_RNA) where: Base-Base interactions energy: -1665.096 where: short stacking energy: -689.007 Base-Backbone interact. energy: -6.158 local terms energy: -750.050325 where: bonds (distance) C4'-P energy: -153.368 bonds (distance) P-C4' energy: -124.786 flat angles C4'-P-C4' energy: -156.007 flat angles P-C4'-P energy: -98.118 tors. eta vs tors. theta energy: -217.771 Dist. restrs. and SS energy: 3.434 (S_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: 298 Temperature: 0.950000 Total energy: -2333.844019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.844019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.863029 (E_RNA) where: Base-Base interactions energy: -1588.876 where: short stacking energy: -674.183 Base-Backbone interact. energy: -2.069 local terms energy: -747.917250 where: bonds (distance) C4'-P energy: -127.676 bonds (distance) P-C4' energy: -137.362 flat angles C4'-P-C4' energy: -157.484 flat angles P-C4'-P energy: -99.238 tors. eta vs tors. theta energy: -226.157 Dist. restrs. and SS energy: 5.019 (S_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: 298 Temperature: 1.000000 Total energy: -2134.400022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.400022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.312804 (E_RNA) where: Base-Base interactions energy: -1423.120 where: short stacking energy: -622.326 Base-Backbone interact. energy: -3.822 local terms energy: -709.370555 where: bonds (distance) C4'-P energy: -139.846 bonds (distance) P-C4' energy: -123.087 flat angles C4'-P-C4' energy: -144.788 flat angles P-C4'-P energy: -101.394 tors. eta vs tors. theta energy: -200.257 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2092.628924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.628924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.581285 (E_RNA) where: Base-Base interactions energy: -1408.543 where: short stacking energy: -581.960 Base-Backbone interact. energy: -4.720 local terms energy: -681.318171 where: bonds (distance) C4'-P energy: -128.705 bonds (distance) P-C4' energy: -141.123 flat angles C4'-P-C4' energy: -136.853 flat angles P-C4'-P energy: -96.981 tors. eta vs tors. theta energy: -177.656 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2015.311764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.311764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.352110 (E_RNA) where: Base-Base interactions energy: -1343.789 where: short stacking energy: -572.500 Base-Backbone interact. energy: -3.680 local terms energy: -669.884010 where: bonds (distance) C4'-P energy: -132.549 bonds (distance) P-C4' energy: -133.489 flat angles C4'-P-C4' energy: -147.027 flat angles P-C4'-P energy: -83.883 tors. eta vs tors. theta energy: -172.937 Dist. restrs. and SS energy: 2.040 (S_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: 298 Temperature: 1.150000 Total energy: -1953.081367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.081367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.575891 (E_RNA) where: Base-Base interactions energy: -1323.529 where: short stacking energy: -554.507 Base-Backbone interact. energy: -0.341 local terms energy: -634.706135 where: bonds (distance) C4'-P energy: -114.642 bonds (distance) P-C4' energy: -127.534 flat angles C4'-P-C4' energy: -149.838 flat angles P-C4'-P energy: -90.127 tors. eta vs tors. theta energy: -152.565 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1612.405215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.405215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.991953 (E_RNA) where: Base-Base interactions energy: -1034.956 where: short stacking energy: -469.361 Base-Backbone interact. energy: 1.568 local terms energy: -587.604364 where: bonds (distance) C4'-P energy: -117.311 bonds (distance) P-C4' energy: -134.749 flat angles C4'-P-C4' energy: -130.057 flat angles P-C4'-P energy: -79.797 tors. eta vs tors. theta energy: -125.690 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1521.830132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.830132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.257090 (E_RNA) where: Base-Base interactions energy: -1007.621 where: short stacking energy: -409.387 Base-Backbone interact. energy: 2.453 local terms energy: -525.089777 where: bonds (distance) C4'-P energy: -103.286 bonds (distance) P-C4' energy: -125.363 flat angles C4'-P-C4' energy: -124.112 flat angles P-C4'-P energy: -73.727 tors. eta vs tors. theta energy: -98.603 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1447.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.354804 (E_RNA) where: Base-Base interactions energy: -960.024 where: short stacking energy: -388.772 Base-Backbone interact. energy: -2.132 local terms energy: -493.198766 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -123.467 flat angles C4'-P-C4' energy: -117.600 flat angles P-C4'-P energy: -89.268 tors. eta vs tors. theta energy: -92.897 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1287.064970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.064970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.300110 (E_RNA) where: Base-Base interactions energy: -843.231 where: short stacking energy: -334.072 Base-Backbone interact. energy: -2.250 local terms energy: -450.819316 where: bonds (distance) C4'-P energy: -112.850 bonds (distance) P-C4' energy: -89.815 flat angles C4'-P-C4' energy: -118.602 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 9.235 (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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2448.044458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.044458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.544635 (E_RNA) where: Base-Base interactions energy: -1662.636 where: short stacking energy: -687.001 Base-Backbone interact. energy: -6.653 local terms energy: -782.255471 where: bonds (distance) C4'-P energy: -143.981 bonds (distance) P-C4' energy: -143.776 flat angles C4'-P-C4' energy: -164.406 flat angles P-C4'-P energy: -108.993 tors. eta vs tors. theta energy: -221.100 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2322.439814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.439814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.450590 (E_RNA) where: Base-Base interactions energy: -1564.812 where: short stacking energy: -689.384 Base-Backbone interact. energy: -4.523 local terms energy: -760.116362 where: bonds (distance) C4'-P energy: -135.145 bonds (distance) P-C4' energy: -151.460 flat angles C4'-P-C4' energy: -152.206 flat angles P-C4'-P energy: -97.956 tors. eta vs tors. theta energy: -223.349 Dist. restrs. and SS energy: 7.011 (S_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: 299 Temperature: 1.000000 Total energy: -2121.217752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.217752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.742597 (E_RNA) where: Base-Base interactions energy: -1418.943 where: short stacking energy: -638.092 Base-Backbone interact. energy: 3.937 local terms energy: -707.736692 where: bonds (distance) C4'-P energy: -124.697 bonds (distance) P-C4' energy: -140.024 flat angles C4'-P-C4' energy: -155.883 flat angles P-C4'-P energy: -88.153 tors. eta vs tors. theta energy: -198.980 Dist. restrs. and SS energy: 1.525 (S_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: 299 Temperature: 1.050000 Total energy: -2069.795720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.795720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.938019 (E_RNA) where: Base-Base interactions energy: -1400.296 where: short stacking energy: -586.182 Base-Backbone interact. energy: -2.046 local terms energy: -669.595257 where: bonds (distance) C4'-P energy: -112.216 bonds (distance) P-C4' energy: -127.854 flat angles C4'-P-C4' energy: -156.862 flat angles P-C4'-P energy: -93.222 tors. eta vs tors. theta energy: -179.441 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2033.764488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.764488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.427293 (E_RNA) where: Base-Base interactions energy: -1401.292 where: short stacking energy: -623.216 Base-Backbone interact. energy: -2.924 local terms energy: -631.211889 where: bonds (distance) C4'-P energy: -123.823 bonds (distance) P-C4' energy: -110.235 flat angles C4'-P-C4' energy: -138.761 flat angles P-C4'-P energy: -76.674 tors. eta vs tors. theta energy: -181.719 Dist. restrs. and SS energy: 1.663 (S_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: 299 Temperature: 1.150000 Total energy: -1881.068377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.068377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.712058 (E_RNA) where: Base-Base interactions energy: -1272.029 where: short stacking energy: -545.531 Base-Backbone interact. energy: 5.837 local terms energy: -621.520509 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -127.065 flat angles C4'-P-C4' energy: -141.938 flat angles P-C4'-P energy: -84.528 tors. eta vs tors. theta energy: -155.519 Dist. restrs. and SS energy: 6.644 (S_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: 299 Temperature: 1.200000 Total energy: -1587.918346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.918346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.376586 (E_RNA) where: Base-Base interactions energy: -1035.669 where: short stacking energy: -431.405 Base-Backbone interact. energy: -1.203 local terms energy: -553.503672 where: bonds (distance) C4'-P energy: -98.989 bonds (distance) P-C4' energy: -117.735 flat angles C4'-P-C4' energy: -130.407 flat angles P-C4'-P energy: -76.353 tors. eta vs tors. theta energy: -130.020 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1522.589141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.589141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.319926 (E_RNA) where: Base-Base interactions energy: -990.944 where: short stacking energy: -447.128 Base-Backbone interact. energy: 3.712 local terms energy: -538.088538 where: bonds (distance) C4'-P energy: -112.438 bonds (distance) P-C4' energy: -106.044 flat angles C4'-P-C4' energy: -114.972 flat angles P-C4'-P energy: -85.328 tors. eta vs tors. theta energy: -119.306 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1335.187552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.187552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.740298 (E_RNA) where: Base-Base interactions energy: -885.403 where: short stacking energy: -367.314 Base-Backbone interact. energy: 0.658 local terms energy: -458.995080 where: bonds (distance) C4'-P energy: -94.348 bonds (distance) P-C4' energy: -109.764 flat angles C4'-P-C4' energy: -121.893 flat angles P-C4'-P energy: -67.648 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 8.553 (S_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: -1315.673341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.673341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.335273 (E_RNA) where: Base-Base interactions energy: -852.952 where: short stacking energy: -357.213 Base-Backbone interact. energy: -0.607 local terms energy: -472.776442 where: bonds (distance) C4'-P energy: -113.107 bonds (distance) P-C4' energy: -95.084 flat angles C4'-P-C4' energy: -124.203 flat angles P-C4'-P energy: -60.639 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: 10.662 (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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2425.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.261641 (E_RNA) where: Base-Base interactions energy: -1660.205 where: short stacking energy: -693.427 Base-Backbone interact. energy: -4.475 local terms energy: -764.581037 where: bonds (distance) C4'-P energy: -152.929 bonds (distance) P-C4' energy: -131.257 flat angles C4'-P-C4' energy: -157.356 flat angles P-C4'-P energy: -101.531 tors. eta vs tors. theta energy: -221.508 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2339.993981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.993981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.035885 (E_RNA) where: Base-Base interactions energy: -1598.844 where: short stacking energy: -677.438 Base-Backbone interact. energy: 1.661 local terms energy: -753.853154 where: bonds (distance) C4'-P energy: -140.914 bonds (distance) P-C4' energy: -145.378 flat angles C4'-P-C4' energy: -145.478 flat angles P-C4'-P energy: -98.491 tors. eta vs tors. theta energy: -223.592 Dist. restrs. and SS energy: 11.042 (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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2144.856144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.856144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.945303 (E_RNA) where: Base-Base interactions energy: -1446.406 where: short stacking energy: -620.669 Base-Backbone interact. energy: -1.238 local terms energy: -698.301110 where: bonds (distance) C4'-P energy: -117.533 bonds (distance) P-C4' energy: -144.743 flat angles C4'-P-C4' energy: -149.509 flat angles P-C4'-P energy: -103.319 tors. eta vs tors. theta energy: -183.197 Dist. restrs. and SS energy: 1.089 (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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2055.147759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.147759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.801799 (E_RNA) where: Base-Base interactions energy: -1401.059 where: short stacking energy: -575.160 Base-Backbone interact. energy: 1.846 local terms energy: -658.588130 where: bonds (distance) C4'-P energy: -124.228 bonds (distance) P-C4' energy: -119.856 flat angles C4'-P-C4' energy: -143.127 flat angles P-C4'-P energy: -99.309 tors. eta vs tors. theta energy: -172.067 Dist. restrs. and SS energy: 2.654 (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: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1951.096959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.096959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.189969 (E_RNA) where: Base-Base interactions energy: -1329.766 where: short stacking energy: -540.601 Base-Backbone interact. energy: 4.145 local terms energy: -629.568591 where: bonds (distance) C4'-P energy: -120.475 bonds (distance) P-C4' energy: -128.010 flat angles C4'-P-C4' energy: -142.430 flat angles P-C4'-P energy: -82.277 tors. eta vs tors. theta energy: -156.376 Dist. restrs. and SS energy: 4.093 (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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1878.155651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.155651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.237705 (E_RNA) where: Base-Base interactions energy: -1293.847 where: short stacking energy: -529.917 Base-Backbone interact. energy: 0.082 local terms energy: -594.472488 where: bonds (distance) C4'-P energy: -119.367 bonds (distance) P-C4' energy: -110.400 flat angles C4'-P-C4' energy: -134.655 flat angles P-C4'-P energy: -83.693 tors. eta vs tors. theta energy: -146.357 Dist. restrs. and SS energy: 10.082 (S_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: 300 Temperature: 1.200000 Total energy: -1577.189516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.189516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.248479 (E_RNA) where: Base-Base interactions energy: -1014.973 where: short stacking energy: -431.785 Base-Backbone interact. energy: 0.635 local terms energy: -564.910802 where: bonds (distance) C4'-P energy: -109.586 bonds (distance) P-C4' energy: -125.848 flat angles C4'-P-C4' energy: -133.979 flat angles P-C4'-P energy: -71.770 tors. eta vs tors. theta energy: -123.729 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1483.788499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.788499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.445246 (E_RNA) where: Base-Base interactions energy: -949.123 where: short stacking energy: -411.858 Base-Backbone interact. energy: 0.869 local terms energy: -542.190952 where: bonds (distance) C4'-P energy: -121.510 bonds (distance) P-C4' energy: -113.536 flat angles C4'-P-C4' energy: -118.561 flat angles P-C4'-P energy: -68.757 tors. eta vs tors. theta energy: -119.828 Dist. restrs. and SS energy: 6.657 (S_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: 300 Temperature: 1.300000 Total energy: -1338.063769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.063769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.476077 (E_RNA) where: Base-Base interactions energy: -894.920 where: short stacking energy: -373.609 Base-Backbone interact. energy: 7.194 local terms energy: -460.749541 where: bonds (distance) C4'-P energy: -98.225 bonds (distance) P-C4' energy: -118.229 flat angles C4'-P-C4' energy: -115.837 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -76.530 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1326.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.804138 (E_RNA) where: Base-Base interactions energy: -862.713 where: short stacking energy: -368.508 Base-Backbone interact. energy: 2.371 local terms energy: -483.462252 where: bonds (distance) C4'-P energy: -109.428 bonds (distance) P-C4' energy: -99.672 flat angles C4'-P-C4' energy: -114.775 flat angles P-C4'-P energy: -73.065 tors. eta vs tors. theta energy: -86.523 Dist. restrs. and SS energy: 17.022 (S_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: -2405.558442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.558442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.394958 (E_RNA) where: Base-Base interactions energy: -1652.634 where: short stacking energy: -684.366 Base-Backbone interact. energy: -9.971 local terms energy: -745.790253 where: bonds (distance) C4'-P energy: -133.662 bonds (distance) P-C4' energy: -130.437 flat angles C4'-P-C4' energy: -162.091 flat angles P-C4'-P energy: -115.682 tors. eta vs tors. theta energy: -203.918 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2328.976468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.609193 (E_RNA) where: Base-Base interactions energy: -1582.253 where: short stacking energy: -702.141 Base-Backbone interact. energy: -3.359 local terms energy: -751.996712 where: bonds (distance) C4'-P energy: -138.022 bonds (distance) P-C4' energy: -126.041 flat angles C4'-P-C4' energy: -161.541 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -232.040 Dist. restrs. and SS energy: 8.633 (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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2134.349062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.349062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.668198 (E_RNA) where: Base-Base interactions energy: -1407.926 where: short stacking energy: -627.043 Base-Backbone interact. energy: -0.070 local terms energy: -729.672428 where: bonds (distance) C4'-P energy: -135.974 bonds (distance) P-C4' energy: -126.510 flat angles C4'-P-C4' energy: -160.103 flat angles P-C4'-P energy: -106.293 tors. eta vs tors. theta energy: -200.792 Dist. restrs. and SS energy: 3.319 (S_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: 301 Temperature: 1.050000 Total energy: -2032.479730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.479730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.612933 (E_RNA) where: Base-Base interactions energy: -1393.789 where: short stacking energy: -592.374 Base-Backbone interact. energy: 0.174 local terms energy: -642.997818 where: bonds (distance) C4'-P energy: -114.398 bonds (distance) P-C4' energy: -112.954 flat angles C4'-P-C4' energy: -155.232 flat angles P-C4'-P energy: -87.875 tors. eta vs tors. theta energy: -172.538 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2021.915337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.915337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.271977 (E_RNA) where: Base-Base interactions energy: -1391.885 where: short stacking energy: -583.740 Base-Backbone interact. energy: -3.845 local terms energy: -628.542055 where: bonds (distance) C4'-P energy: -103.639 bonds (distance) P-C4' energy: -124.542 flat angles C4'-P-C4' energy: -137.052 flat angles P-C4'-P energy: -93.785 tors. eta vs tors. theta energy: -169.525 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1835.842227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.842227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.783543 (E_RNA) where: Base-Base interactions energy: -1252.205 where: short stacking energy: -520.283 Base-Backbone interact. energy: 3.022 local terms energy: -592.600666 where: bonds (distance) C4'-P energy: -116.201 bonds (distance) P-C4' energy: -127.720 flat angles C4'-P-C4' energy: -113.957 flat angles P-C4'-P energy: -94.359 tors. eta vs tors. theta energy: -140.363 Dist. restrs. and SS energy: 5.941 (S_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: 301 Temperature: 1.200000 Total energy: -1606.710191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.710191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.551638 (E_RNA) where: Base-Base interactions energy: -1070.419 where: short stacking energy: -462.500 Base-Backbone interact. energy: -0.158 local terms energy: -541.974310 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -108.400 flat angles C4'-P-C4' energy: -113.833 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -121.745 Dist. restrs. and SS energy: 5.841 (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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1475.399790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.384588 (E_RNA) where: Base-Base interactions energy: -956.972 where: short stacking energy: -414.401 Base-Backbone interact. energy: -1.675 local terms energy: -527.738080 where: bonds (distance) C4'-P energy: -125.805 bonds (distance) P-C4' energy: -109.900 flat angles C4'-P-C4' energy: -120.622 flat angles P-C4'-P energy: -80.042 tors. eta vs tors. theta energy: -91.370 Dist. restrs. and SS energy: 10.985 (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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1411.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.557208 (E_RNA) where: Base-Base interactions energy: -894.343 where: short stacking energy: -369.866 Base-Backbone interact. energy: -4.438 local terms energy: -517.776205 where: bonds (distance) C4'-P energy: -118.470 bonds (distance) P-C4' energy: -118.364 flat angles C4'-P-C4' energy: -123.035 flat angles P-C4'-P energy: -72.002 tors. eta vs tors. theta energy: -85.904 Dist. restrs. and SS energy: 4.671 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1220.797380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.797380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.144139 (E_RNA) where: Base-Base interactions energy: -788.598 where: short stacking energy: -318.702 Base-Backbone interact. energy: 0.866 local terms energy: -445.411369 where: bonds (distance) C4'-P energy: -108.384 bonds (distance) P-C4' energy: -103.069 flat angles C4'-P-C4' energy: -100.158 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: 12.347 (S_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: -2388.919690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.919690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.401643 (E_RNA) where: Base-Base interactions energy: -1670.073 where: short stacking energy: -684.698 Base-Backbone interact. energy: -3.971 local terms energy: -718.357649 where: bonds (distance) C4'-P energy: -123.878 bonds (distance) P-C4' energy: -122.933 flat angles C4'-P-C4' energy: -163.562 flat angles P-C4'-P energy: -102.728 tors. eta vs tors. theta energy: -205.256 Dist. restrs. and SS energy: 3.482 (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: 302 Temperature: 0.950000 Total energy: -2333.638713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.638713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.675143 (E_RNA) where: Base-Base interactions energy: -1577.697 where: short stacking energy: -675.850 Base-Backbone interact. energy: -3.973 local terms energy: -759.004854 where: bonds (distance) C4'-P energy: -152.174 bonds (distance) P-C4' energy: -135.656 flat angles C4'-P-C4' energy: -165.596 flat angles P-C4'-P energy: -91.174 tors. eta vs tors. theta energy: -214.404 Dist. restrs. and SS energy: 7.036 (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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2145.099386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.099386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.064672 (E_RNA) where: Base-Base interactions energy: -1408.356 where: short stacking energy: -621.159 Base-Backbone interact. energy: -2.125 local terms energy: -736.584470 where: bonds (distance) C4'-P energy: -131.845 bonds (distance) P-C4' energy: -148.656 flat angles C4'-P-C4' energy: -158.078 flat angles P-C4'-P energy: -101.870 tors. eta vs tors. theta energy: -196.135 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2088.063548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.063548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.275290 (E_RNA) where: Base-Base interactions energy: -1389.104 where: short stacking energy: -596.250 Base-Backbone interact. energy: 3.805 local terms energy: -706.975389 where: bonds (distance) C4'-P energy: -133.835 bonds (distance) P-C4' energy: -127.889 flat angles C4'-P-C4' energy: -150.529 flat angles P-C4'-P energy: -107.875 tors. eta vs tors. theta energy: -186.847 Dist. restrs. and SS energy: 4.212 (S_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: 302 Temperature: 1.100000 Total energy: -2019.811220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.811220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.819244 (E_RNA) where: Base-Base interactions energy: -1379.348 where: short stacking energy: -602.321 Base-Backbone interact. energy: -6.144 local terms energy: -637.327709 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -112.175 flat angles C4'-P-C4' energy: -139.321 flat angles P-C4'-P energy: -88.491 tors. eta vs tors. theta energy: -182.561 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1913.435625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.435625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.954162 (E_RNA) where: Base-Base interactions energy: -1298.830 where: short stacking energy: -530.245 Base-Backbone interact. energy: -3.818 local terms energy: -615.305699 where: bonds (distance) C4'-P energy: -123.058 bonds (distance) P-C4' energy: -114.824 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -82.119 tors. eta vs tors. theta energy: -154.892 Dist. restrs. and SS energy: 4.519 (S_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: 302 Temperature: 1.200000 Total energy: -1618.891650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.891650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.974934 (E_RNA) where: Base-Base interactions energy: -1094.223 where: short stacking energy: -496.271 Base-Backbone interact. energy: 0.956 local terms energy: -532.707812 where: bonds (distance) C4'-P energy: -96.087 bonds (distance) P-C4' energy: -103.956 flat angles C4'-P-C4' energy: -115.552 flat angles P-C4'-P energy: -87.671 tors. eta vs tors. theta energy: -129.443 Dist. restrs. and SS energy: 7.083 (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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1429.231854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.231854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.955366 (E_RNA) where: Base-Base interactions energy: -960.326 where: short stacking energy: -428.859 Base-Backbone interact. energy: 1.329 local terms energy: -474.957944 where: bonds (distance) C4'-P energy: -115.604 bonds (distance) P-C4' energy: -117.312 flat angles C4'-P-C4' energy: -80.487 flat angles P-C4'-P energy: -71.936 tors. eta vs tors. theta energy: -89.618 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1394.422759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.422759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.802468 (E_RNA) where: Base-Base interactions energy: -903.373 where: short stacking energy: -406.105 Base-Backbone interact. energy: -2.111 local terms energy: -498.318686 where: bonds (distance) C4'-P energy: -101.531 bonds (distance) P-C4' energy: -94.796 flat angles C4'-P-C4' energy: -124.479 flat angles P-C4'-P energy: -76.964 tors. eta vs tors. theta energy: -100.549 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1293.320103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.320103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.609267 (E_RNA) where: Base-Base interactions energy: -827.703 where: short stacking energy: -357.033 Base-Backbone interact. energy: -3.768 local terms energy: -469.138034 where: bonds (distance) C4'-P energy: -99.890 bonds (distance) P-C4' energy: -110.850 flat angles C4'-P-C4' energy: -107.013 flat angles P-C4'-P energy: -78.106 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 7.289 (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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2415.075841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.075841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.718232 (E_RNA) where: Base-Base interactions energy: -1654.101 where: short stacking energy: -689.065 Base-Backbone interact. energy: -1.706 local terms energy: -762.910981 where: bonds (distance) C4'-P energy: -138.502 bonds (distance) P-C4' energy: -142.307 flat angles C4'-P-C4' energy: -167.116 flat angles P-C4'-P energy: -104.620 tors. eta vs tors. theta energy: -210.367 Dist. restrs. and SS energy: 3.642 (S_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: -2333.198114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.198114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.705542 (E_RNA) where: Base-Base interactions energy: -1613.719 where: short stacking energy: -675.167 Base-Backbone interact. energy: 0.953 local terms energy: -729.940202 where: bonds (distance) C4'-P energy: -131.232 bonds (distance) P-C4' energy: -128.733 flat angles C4'-P-C4' energy: -152.680 flat angles P-C4'-P energy: -96.187 tors. eta vs tors. theta energy: -221.108 Dist. restrs. and SS energy: 9.507 (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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2181.422313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.422313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.761833 (E_RNA) where: Base-Base interactions energy: -1466.754 where: short stacking energy: -658.491 Base-Backbone interact. energy: 1.430 local terms energy: -718.437008 where: bonds (distance) C4'-P energy: -129.853 bonds (distance) P-C4' energy: -131.942 flat angles C4'-P-C4' energy: -155.226 flat angles P-C4'-P energy: -96.748 tors. eta vs tors. theta energy: -204.667 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2089.415549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.415549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.587214 (E_RNA) where: Base-Base interactions energy: -1427.292 where: short stacking energy: -624.850 Base-Backbone interact. energy: -2.500 local terms energy: -662.795107 where: bonds (distance) C4'-P energy: -132.207 bonds (distance) P-C4' energy: -115.737 flat angles C4'-P-C4' energy: -147.985 flat angles P-C4'-P energy: -91.152 tors. eta vs tors. theta energy: -175.714 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2006.766784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.766784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.844385 (E_RNA) where: Base-Base interactions energy: -1349.738 where: short stacking energy: -537.413 Base-Backbone interact. energy: -1.159 local terms energy: -657.947050 where: bonds (distance) C4'-P energy: -138.293 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -145.020 flat angles P-C4'-P energy: -94.187 tors. eta vs tors. theta energy: -157.321 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1889.947774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.947774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.128843 (E_RNA) where: Base-Base interactions energy: -1278.518 where: short stacking energy: -546.269 Base-Backbone interact. energy: -4.902 local terms energy: -611.709719 where: bonds (distance) C4'-P energy: -110.121 bonds (distance) P-C4' energy: -126.068 flat angles C4'-P-C4' energy: -139.950 flat angles P-C4'-P energy: -83.373 tors. eta vs tors. theta energy: -152.197 Dist. restrs. and SS energy: 5.181 (S_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: 303 Temperature: 1.200000 Total energy: -1622.440045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.440045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.551060 (E_RNA) where: Base-Base interactions energy: -1058.658 where: short stacking energy: -482.293 Base-Backbone interact. energy: 3.295 local terms energy: -572.188351 where: bonds (distance) C4'-P energy: -120.571 bonds (distance) P-C4' energy: -120.065 flat angles C4'-P-C4' energy: -130.028 flat angles P-C4'-P energy: -72.077 tors. eta vs tors. theta energy: -129.447 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1446.339156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.339156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.772912 (E_RNA) where: Base-Base interactions energy: -934.438 where: short stacking energy: -400.375 Base-Backbone interact. energy: 0.998 local terms energy: -522.333527 where: bonds (distance) C4'-P energy: -96.606 bonds (distance) P-C4' energy: -139.063 flat angles C4'-P-C4' energy: -125.467 flat angles P-C4'-P energy: -67.656 tors. eta vs tors. theta energy: -93.542 Dist. restrs. and SS energy: 9.434 (S_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: -1360.793714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.793714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.458146 (E_RNA) where: Base-Base interactions energy: -869.556 where: short stacking energy: -388.465 Base-Backbone interact. energy: -0.625 local terms energy: -495.277591 where: bonds (distance) C4'-P energy: -100.310 bonds (distance) P-C4' energy: -111.653 flat angles C4'-P-C4' energy: -117.669 flat angles P-C4'-P energy: -75.939 tors. eta vs tors. theta energy: -89.706 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1257.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.560046 (E_RNA) where: Base-Base interactions energy: -810.850 where: short stacking energy: -315.108 Base-Backbone interact. energy: -0.823 local terms energy: -460.887570 where: bonds (distance) C4'-P energy: -123.934 bonds (distance) P-C4' energy: -120.185 flat angles C4'-P-C4' energy: -102.082 flat angles P-C4'-P energy: -55.792 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 14.810 (S_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: -2428.373986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.373986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.196840 (E_RNA) where: Base-Base interactions energy: -1647.886 where: short stacking energy: -677.974 Base-Backbone interact. energy: -2.528 local terms energy: -782.783406 where: bonds (distance) C4'-P energy: -147.094 bonds (distance) P-C4' energy: -154.598 flat angles C4'-P-C4' energy: -155.900 flat angles P-C4'-P energy: -102.224 tors. eta vs tors. theta energy: -222.968 Dist. restrs. and SS energy: 4.823 (S_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: -2368.299729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.299729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.180571 (E_RNA) where: Base-Base interactions energy: -1606.966 where: short stacking energy: -705.248 Base-Backbone interact. energy: -3.346 local terms energy: -764.868994 where: bonds (distance) C4'-P energy: -147.660 bonds (distance) P-C4' energy: -128.290 flat angles C4'-P-C4' energy: -151.991 flat angles P-C4'-P energy: -106.635 tors. eta vs tors. theta energy: -230.293 Dist. restrs. and SS energy: 6.881 (S_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: 304 Temperature: 1.000000 Total energy: -2202.298855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.298855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.818714 (E_RNA) where: Base-Base interactions energy: -1479.713 where: short stacking energy: -660.690 Base-Backbone interact. energy: -1.240 local terms energy: -723.865373 where: bonds (distance) C4'-P energy: -127.423 bonds (distance) P-C4' energy: -144.621 flat angles C4'-P-C4' energy: -150.496 flat angles P-C4'-P energy: -100.727 tors. eta vs tors. theta energy: -200.599 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: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2076.723917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.830573 (E_RNA) where: Base-Base interactions energy: -1394.746 where: short stacking energy: -595.515 Base-Backbone interact. energy: -0.818 local terms energy: -685.266779 where: bonds (distance) C4'-P energy: -125.351 bonds (distance) P-C4' energy: -139.176 flat angles C4'-P-C4' energy: -149.159 flat angles P-C4'-P energy: -91.783 tors. eta vs tors. theta energy: -179.797 Dist. restrs. and SS energy: 4.107 (S_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: 304 Temperature: 1.100000 Total energy: -1986.951464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.951464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.031076 (E_RNA) where: Base-Base interactions energy: -1326.989 where: short stacking energy: -562.710 Base-Backbone interact. energy: -0.286 local terms energy: -661.755445 where: bonds (distance) C4'-P energy: -130.857 bonds (distance) P-C4' energy: -130.661 flat angles C4'-P-C4' energy: -142.888 flat angles P-C4'-P energy: -86.579 tors. eta vs tors. theta energy: -170.769 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1857.362452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.362452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.897898 (E_RNA) where: Base-Base interactions energy: -1271.357 where: short stacking energy: -526.559 Base-Backbone interact. energy: -5.778 local terms energy: -586.762773 where: bonds (distance) C4'-P energy: -113.972 bonds (distance) P-C4' energy: -127.373 flat angles C4'-P-C4' energy: -122.527 flat angles P-C4'-P energy: -91.126 tors. eta vs tors. theta energy: -131.765 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1578.448081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.448081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.043428 (E_RNA) where: Base-Base interactions energy: -988.942 where: short stacking energy: -452.366 Base-Backbone interact. energy: 1.118 local terms energy: -597.220096 where: bonds (distance) C4'-P energy: -128.117 bonds (distance) P-C4' energy: -128.429 flat angles C4'-P-C4' energy: -142.026 flat angles P-C4'-P energy: -83.021 tors. eta vs tors. theta energy: -115.627 Dist. restrs. and SS energy: 6.595 (S_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: -1419.061046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.061046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.131101 (E_RNA) where: Base-Base interactions energy: -890.994 where: short stacking energy: -374.213 Base-Backbone interact. energy: -3.195 local terms energy: -528.941194 where: bonds (distance) C4'-P energy: -108.185 bonds (distance) P-C4' energy: -123.751 flat angles C4'-P-C4' energy: -122.563 flat angles P-C4'-P energy: -84.245 tors. eta vs tors. theta energy: -90.197 Dist. restrs. and SS energy: 4.070 (S_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: -1335.624614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.624614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.408800 (E_RNA) where: Base-Base interactions energy: -891.517 where: short stacking energy: -358.697 Base-Backbone interact. energy: 1.974 local terms energy: -450.866212 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -109.899 flat angles C4'-P-C4' energy: -100.895 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1264.966480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.966480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.047357 (E_RNA) where: Base-Base interactions energy: -808.501 where: short stacking energy: -342.572 Base-Backbone interact. energy: -0.941 local terms energy: -465.604948 where: bonds (distance) C4'-P energy: -98.883 bonds (distance) P-C4' energy: -128.975 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: 10.081 (S_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: -2410.334925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.334925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.396966 (E_RNA) where: Base-Base interactions energy: -1662.165 where: short stacking energy: -691.448 Base-Backbone interact. energy: -8.965 local terms energy: -746.267201 where: bonds (distance) C4'-P energy: -130.483 bonds (distance) P-C4' energy: -137.835 flat angles C4'-P-C4' energy: -158.140 flat angles P-C4'-P energy: -102.701 tors. eta vs tors. theta energy: -217.108 Dist. restrs. and SS energy: 7.062 (S_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: -2318.629539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.629539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.748381 (E_RNA) where: Base-Base interactions energy: -1579.141 where: short stacking energy: -657.860 Base-Backbone interact. energy: -3.273 local terms energy: -741.333789 where: bonds (distance) C4'-P energy: -145.672 bonds (distance) P-C4' energy: -139.754 flat angles C4'-P-C4' energy: -146.859 flat angles P-C4'-P energy: -101.787 tors. eta vs tors. theta energy: -207.262 Dist. restrs. and SS energy: 5.119 (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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2146.478278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.478278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.084593 (E_RNA) where: Base-Base interactions energy: -1433.501 where: short stacking energy: -646.035 Base-Backbone interact. energy: -0.213 local terms energy: -714.369755 where: bonds (distance) C4'-P energy: -128.538 bonds (distance) P-C4' energy: -136.376 flat angles C4'-P-C4' energy: -153.311 flat angles P-C4'-P energy: -104.564 tors. eta vs tors. theta energy: -191.581 Dist. restrs. and SS energy: 1.606 (S_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: 305 Temperature: 1.050000 Total energy: -2073.326352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.326352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.284779 (E_RNA) where: Base-Base interactions energy: -1403.211 where: short stacking energy: -597.761 Base-Backbone interact. energy: 1.784 local terms energy: -676.858671 where: bonds (distance) C4'-P energy: -141.652 bonds (distance) P-C4' energy: -107.797 flat angles C4'-P-C4' energy: -149.066 flat angles P-C4'-P energy: -111.278 tors. eta vs tors. theta energy: -167.066 Dist. restrs. and SS energy: 4.958 (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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1942.364281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.364281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.037323 (E_RNA) where: Base-Base interactions energy: -1312.795 where: short stacking energy: -545.018 Base-Backbone interact. energy: -5.504 local terms energy: -626.738302 where: bonds (distance) C4'-P energy: -116.125 bonds (distance) P-C4' energy: -133.256 flat angles C4'-P-C4' energy: -132.987 flat angles P-C4'-P energy: -87.400 tors. eta vs tors. theta energy: -156.970 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1884.347226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.347226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.769065 (E_RNA) where: Base-Base interactions energy: -1292.627 where: short stacking energy: -559.044 Base-Backbone interact. energy: -2.800 local terms energy: -595.341487 where: bonds (distance) C4'-P energy: -110.417 bonds (distance) P-C4' energy: -119.702 flat angles C4'-P-C4' energy: -126.643 flat angles P-C4'-P energy: -91.711 tors. eta vs tors. theta energy: -146.868 Dist. restrs. and SS energy: 6.422 (S_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: 305 Temperature: 1.200000 Total energy: -1613.631228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.631228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.569677 (E_RNA) where: Base-Base interactions energy: -1040.650 where: short stacking energy: -466.225 Base-Backbone interact. energy: 1.518 local terms energy: -578.438420 where: bonds (distance) C4'-P energy: -118.787 bonds (distance) P-C4' energy: -135.210 flat angles C4'-P-C4' energy: -132.437 flat angles P-C4'-P energy: -79.880 tors. eta vs tors. theta energy: -112.125 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1423.034081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.034081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.888765 (E_RNA) where: Base-Base interactions energy: -892.495 where: short stacking energy: -388.542 Base-Backbone interact. energy: -2.517 local terms energy: -536.876691 where: bonds (distance) C4'-P energy: -119.272 bonds (distance) P-C4' energy: -114.296 flat angles C4'-P-C4' energy: -135.000 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -102.310 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1378.676282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.676282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.067573 (E_RNA) where: Base-Base interactions energy: -908.098 where: short stacking energy: -378.352 Base-Backbone interact. energy: -1.973 local terms energy: -479.996622 where: bonds (distance) C4'-P energy: -111.241 bonds (distance) P-C4' energy: -114.302 flat angles C4'-P-C4' energy: -113.831 flat angles P-C4'-P energy: -61.949 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1260.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.704368 (E_RNA) where: Base-Base interactions energy: -831.640 where: short stacking energy: -342.596 Base-Backbone interact. energy: -3.056 local terms energy: -443.008716 where: bonds (distance) C4'-P energy: -96.083 bonds (distance) P-C4' energy: -110.434 flat angles C4'-P-C4' energy: -123.543 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 17.582 (S_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: -2371.001114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.001114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.928073 (E_RNA) where: Base-Base interactions energy: -1618.985 where: short stacking energy: -670.140 Base-Backbone interact. energy: -6.382 local terms energy: -749.561872 where: bonds (distance) C4'-P energy: -128.302 bonds (distance) P-C4' energy: -144.767 flat angles C4'-P-C4' energy: -161.563 flat angles P-C4'-P energy: -103.095 tors. eta vs tors. theta energy: -211.834 Dist. restrs. and SS energy: 3.927 (S_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: -2336.304989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.304989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.034692 (E_RNA) where: Base-Base interactions energy: -1604.967 where: short stacking energy: -668.846 Base-Backbone interact. energy: 1.168 local terms energy: -740.235753 where: bonds (distance) C4'-P energy: -130.277 bonds (distance) P-C4' energy: -143.757 flat angles C4'-P-C4' energy: -155.620 flat angles P-C4'-P energy: -100.019 tors. eta vs tors. theta energy: -210.562 Dist. restrs. and SS energy: 7.730 (S_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: -2183.248613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.248613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.022123 (E_RNA) where: Base-Base interactions energy: -1480.139 where: short stacking energy: -645.966 Base-Backbone interact. energy: -3.277 local terms energy: -706.606435 where: bonds (distance) C4'-P energy: -131.498 bonds (distance) P-C4' energy: -134.062 flat angles C4'-P-C4' energy: -152.601 flat angles P-C4'-P energy: -106.872 tors. eta vs tors. theta energy: -181.574 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2107.164499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.164499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.191158 (E_RNA) where: Base-Base interactions energy: -1409.498 where: short stacking energy: -628.097 Base-Backbone interact. energy: 0.330 local terms energy: -700.022969 where: bonds (distance) C4'-P energy: -119.701 bonds (distance) P-C4' energy: -127.375 flat angles C4'-P-C4' energy: -155.997 flat angles P-C4'-P energy: -98.552 tors. eta vs tors. theta energy: -198.398 Dist. restrs. and SS energy: 2.027 (S_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: 306 Temperature: 1.100000 Total energy: -1977.726618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.726618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.046568 (E_RNA) where: Base-Base interactions energy: -1327.128 where: short stacking energy: -543.239 Base-Backbone interact. energy: -4.944 local terms energy: -647.974301 where: bonds (distance) C4'-P energy: -130.260 bonds (distance) P-C4' energy: -130.168 flat angles C4'-P-C4' energy: -129.065 flat angles P-C4'-P energy: -93.783 tors. eta vs tors. theta energy: -164.699 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: 306 Temperature: 1.150000 Total energy: -1868.349609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.851605 (E_RNA) where: Base-Base interactions energy: -1247.758 where: short stacking energy: -516.951 Base-Backbone interact. energy: -6.154 local terms energy: -619.939341 where: bonds (distance) C4'-P energy: -124.434 bonds (distance) P-C4' energy: -137.351 flat angles C4'-P-C4' energy: -122.486 flat angles P-C4'-P energy: -88.537 tors. eta vs tors. theta energy: -147.132 Dist. restrs. and SS energy: 5.502 (S_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: 306 Temperature: 1.200000 Total energy: -1619.676779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.676779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.393432 (E_RNA) where: Base-Base interactions energy: -1023.622 where: short stacking energy: -450.011 Base-Backbone interact. energy: -2.746 local terms energy: -598.025145 where: bonds (distance) C4'-P energy: -121.583 bonds (distance) P-C4' energy: -113.571 flat angles C4'-P-C4' energy: -143.436 flat angles P-C4'-P energy: -85.606 tors. eta vs tors. theta energy: -133.830 Dist. restrs. and SS energy: 4.717 (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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1486.801177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.801177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.737524 (E_RNA) where: Base-Base interactions energy: -964.755 where: short stacking energy: -429.336 Base-Backbone interact. energy: 8.526 local terms energy: -536.508949 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -116.206 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -113.194 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1395.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.022160 (E_RNA) where: Base-Base interactions energy: -881.972 where: short stacking energy: -375.560 Base-Backbone interact. energy: -0.398 local terms energy: -517.652700 where: bonds (distance) C4'-P energy: -104.578 bonds (distance) P-C4' energy: -119.873 flat angles C4'-P-C4' energy: -129.801 flat angles P-C4'-P energy: -83.508 tors. eta vs tors. theta energy: -79.893 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1260.002444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.002444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.321507 (E_RNA) where: Base-Base interactions energy: -814.283 where: short stacking energy: -348.238 Base-Backbone interact. energy: 1.364 local terms energy: -455.402404 where: bonds (distance) C4'-P energy: -111.557 bonds (distance) P-C4' energy: -110.729 flat angles C4'-P-C4' energy: -121.305 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 8.319 (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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2391.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.263515 (E_RNA) where: Base-Base interactions energy: -1631.078 where: short stacking energy: -678.853 Base-Backbone interact. energy: -7.585 local terms energy: -760.600813 where: bonds (distance) C4'-P energy: -142.615 bonds (distance) P-C4' energy: -138.041 flat angles C4'-P-C4' energy: -159.051 flat angles P-C4'-P energy: -105.307 tors. eta vs tors. theta energy: -215.587 Dist. restrs. and SS energy: 7.719 (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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2316.398697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.398697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.091784 (E_RNA) where: Base-Base interactions energy: -1586.699 where: short stacking energy: -682.413 Base-Backbone interact. energy: -6.302 local terms energy: -731.090619 where: bonds (distance) C4'-P energy: -139.179 bonds (distance) P-C4' energy: -134.746 flat angles C4'-P-C4' energy: -145.357 flat angles P-C4'-P energy: -97.530 tors. eta vs tors. theta energy: -214.279 Dist. restrs. and SS energy: 7.693 (S_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: -2189.951085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.951085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.377364 (E_RNA) where: Base-Base interactions energy: -1474.976 where: short stacking energy: -641.148 Base-Backbone interact. energy: -1.816 local terms energy: -720.585860 where: bonds (distance) C4'-P energy: -136.906 bonds (distance) P-C4' energy: -144.492 flat angles C4'-P-C4' energy: -136.431 flat angles P-C4'-P energy: -110.152 tors. eta vs tors. theta energy: -192.604 Dist. restrs. and SS energy: 7.426 (S_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: 307 Temperature: 1.050000 Total energy: -2073.583604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.583604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.814386 (E_RNA) where: Base-Base interactions energy: -1394.469 where: short stacking energy: -599.532 Base-Backbone interact. energy: 3.532 local terms energy: -683.877307 where: bonds (distance) C4'-P energy: -126.214 bonds (distance) P-C4' energy: -133.087 flat angles C4'-P-C4' energy: -143.507 flat angles P-C4'-P energy: -100.045 tors. eta vs tors. theta energy: -181.025 Dist. restrs. and SS energy: 1.231 (S_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: 307 Temperature: 1.100000 Total energy: -2004.701874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.701874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.491153 (E_RNA) where: Base-Base interactions energy: -1377.055 where: short stacking energy: -569.007 Base-Backbone interact. energy: 0.158 local terms energy: -630.593619 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -119.793 flat angles C4'-P-C4' energy: -141.245 flat angles P-C4'-P energy: -94.336 tors. eta vs tors. theta energy: -158.363 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: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1818.502554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.502554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.036354 (E_RNA) where: Base-Base interactions energy: -1214.200 where: short stacking energy: -525.647 Base-Backbone interact. energy: -3.647 local terms energy: -609.190033 where: bonds (distance) C4'-P energy: -130.222 bonds (distance) P-C4' energy: -116.663 flat angles C4'-P-C4' energy: -139.898 flat angles P-C4'-P energy: -80.826 tors. eta vs tors. theta energy: -141.580 Dist. restrs. and SS energy: 8.534 (S_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: 307 Temperature: 1.200000 Total energy: -1591.864345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.864345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.639489 (E_RNA) where: Base-Base interactions energy: -1042.776 where: short stacking energy: -452.772 Base-Backbone interact. energy: 0.815 local terms energy: -556.678181 where: bonds (distance) C4'-P energy: -120.684 bonds (distance) P-C4' energy: -101.726 flat angles C4'-P-C4' energy: -131.350 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -120.472 Dist. restrs. and SS energy: 6.775 (S_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: -1475.183829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.183829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.060430 (E_RNA) where: Base-Base interactions energy: -933.472 where: short stacking energy: -418.098 Base-Backbone interact. energy: -0.182 local terms energy: -547.405884 where: bonds (distance) C4'-P energy: -109.049 bonds (distance) P-C4' energy: -111.153 flat angles C4'-P-C4' energy: -137.911 flat angles P-C4'-P energy: -84.487 tors. eta vs tors. theta energy: -104.805 Dist. restrs. and SS energy: 5.877 (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: 307 Temperature: 1.300000 Total energy: -1398.516911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.516911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.729336 (E_RNA) where: Base-Base interactions energy: -948.699 where: short stacking energy: -408.541 Base-Backbone interact. energy: -2.850 local terms energy: -455.179876 where: bonds (distance) C4'-P energy: -91.441 bonds (distance) P-C4' energy: -99.105 flat angles C4'-P-C4' energy: -105.345 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -103.981 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1274.236791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.236791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.822880 (E_RNA) where: Base-Base interactions energy: -790.051 where: short stacking energy: -327.790 Base-Backbone interact. energy: 2.489 local terms energy: -507.260362 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -110.323 flat angles C4'-P-C4' energy: -126.427 flat angles P-C4'-P energy: -78.831 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 20.586 (S_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: -2421.203093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.203093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.724304 (E_RNA) where: Base-Base interactions energy: -1652.471 where: short stacking energy: -681.034 Base-Backbone interact. energy: -6.481 local terms energy: -770.771464 where: bonds (distance) C4'-P energy: -128.566 bonds (distance) P-C4' energy: -144.967 flat angles C4'-P-C4' energy: -166.340 flat angles P-C4'-P energy: -116.780 tors. eta vs tors. theta energy: -214.119 Dist. restrs. and SS energy: 8.521 (S_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: -2372.157068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.157068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.809177 (E_RNA) where: Base-Base interactions energy: -1627.686 where: short stacking energy: -702.362 Base-Backbone interact. energy: -0.852 local terms energy: -751.271224 where: bonds (distance) C4'-P energy: -136.486 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -148.936 flat angles P-C4'-P energy: -106.273 tors. eta vs tors. theta energy: -220.672 Dist. restrs. and SS energy: 7.652 (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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2149.351607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.351607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.868512 (E_RNA) where: Base-Base interactions energy: -1482.742 where: short stacking energy: -610.914 Base-Backbone interact. energy: 3.090 local terms energy: -674.216165 where: bonds (distance) C4'-P energy: -127.896 bonds (distance) P-C4' energy: -137.219 flat angles C4'-P-C4' energy: -141.894 flat angles P-C4'-P energy: -87.557 tors. eta vs tors. theta energy: -179.650 Dist. restrs. and SS energy: 4.517 (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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2115.258274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.258274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.198683 (E_RNA) where: Base-Base interactions energy: -1407.296 where: short stacking energy: -666.041 Base-Backbone interact. energy: 4.234 local terms energy: -714.137287 where: bonds (distance) C4'-P energy: -129.285 bonds (distance) P-C4' energy: -130.545 flat angles C4'-P-C4' energy: -152.364 flat angles P-C4'-P energy: -95.989 tors. eta vs tors. theta energy: -205.955 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: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1926.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.190846 (E_RNA) where: Base-Base interactions energy: -1310.006 where: short stacking energy: -557.914 Base-Backbone interact. energy: 0.612 local terms energy: -621.796697 where: bonds (distance) C4'-P energy: -119.514 bonds (distance) P-C4' energy: -109.795 flat angles C4'-P-C4' energy: -137.758 flat angles P-C4'-P energy: -96.708 tors. eta vs tors. theta energy: -158.022 Dist. restrs. and SS energy: 4.392 (S_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: 308 Temperature: 1.150000 Total energy: -1876.439010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.439010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.544145 (E_RNA) where: Base-Base interactions energy: -1269.139 where: short stacking energy: -541.415 Base-Backbone interact. energy: 0.833 local terms energy: -610.237912 where: bonds (distance) C4'-P energy: -122.839 bonds (distance) P-C4' energy: -123.777 flat angles C4'-P-C4' energy: -128.963 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -152.078 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1600.167531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.167531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.049599 (E_RNA) where: Base-Base interactions energy: -1082.723 where: short stacking energy: -469.785 Base-Backbone interact. energy: 2.061 local terms energy: -524.387629 where: bonds (distance) C4'-P energy: -101.462 bonds (distance) P-C4' energy: -112.941 flat angles C4'-P-C4' energy: -118.629 flat angles P-C4'-P energy: -75.775 tors. eta vs tors. theta energy: -115.581 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1563.515261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.515261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.750499 (E_RNA) where: Base-Base interactions energy: -991.418 where: short stacking energy: -446.671 Base-Backbone interact. energy: 1.790 local terms energy: -581.122355 where: bonds (distance) C4'-P energy: -145.028 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -120.804 flat angles P-C4'-P energy: -70.223 tors. eta vs tors. theta energy: -130.567 Dist. restrs. and SS energy: 7.235 (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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1386.907854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.907854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.898252 (E_RNA) where: Base-Base interactions energy: -918.052 where: short stacking energy: -398.812 Base-Backbone interact. energy: 5.219 local terms energy: -486.066021 where: bonds (distance) C4'-P energy: -93.666 bonds (distance) P-C4' energy: -101.536 flat angles C4'-P-C4' energy: -133.804 flat angles P-C4'-P energy: -71.321 tors. eta vs tors. theta energy: -85.738 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1317.246668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.302200 (E_RNA) where: Base-Base interactions energy: -863.043 where: short stacking energy: -373.008 Base-Backbone interact. energy: 0.122 local terms energy: -460.381152 where: bonds (distance) C4'-P energy: -81.981 bonds (distance) P-C4' energy: -104.504 flat angles C4'-P-C4' energy: -111.386 flat angles P-C4'-P energy: -80.528 tors. eta vs tors. theta energy: -81.983 Dist. restrs. and SS energy: 6.056 (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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2432.872473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.872473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.206591 (E_RNA) where: Base-Base interactions energy: -1679.436 where: short stacking energy: -689.470 Base-Backbone interact. energy: -6.237 local terms energy: -753.534421 where: bonds (distance) C4'-P energy: -124.348 bonds (distance) P-C4' energy: -141.594 flat angles C4'-P-C4' energy: -157.962 flat angles P-C4'-P energy: -111.436 tors. eta vs tors. theta energy: -218.194 Dist. restrs. and SS energy: 6.334 (S_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: 309 Temperature: 0.950000 Total energy: -2337.512742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.512742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.445013 (E_RNA) where: Base-Base interactions energy: -1579.166 where: short stacking energy: -706.956 Base-Backbone interact. energy: -3.294 local terms energy: -763.984932 where: bonds (distance) C4'-P energy: -140.424 bonds (distance) P-C4' energy: -131.530 flat angles C4'-P-C4' energy: -163.429 flat angles P-C4'-P energy: -99.955 tors. eta vs tors. theta energy: -228.646 Dist. restrs. and SS energy: 8.932 (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: 309 Temperature: 1.000000 Total energy: -2151.449757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.449757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.870521 (E_RNA) where: Base-Base interactions energy: -1454.703 where: short stacking energy: -621.300 Base-Backbone interact. energy: -3.534 local terms energy: -697.633754 where: bonds (distance) C4'-P energy: -133.310 bonds (distance) P-C4' energy: -115.304 flat angles C4'-P-C4' energy: -164.101 flat angles P-C4'-P energy: -100.386 tors. eta vs tors. theta energy: -184.532 Dist. restrs. and SS energy: 4.421 (S_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: 309 Temperature: 1.050000 Total energy: -2080.785470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.785470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.153789 (E_RNA) where: Base-Base interactions energy: -1389.135 where: short stacking energy: -598.779 Base-Backbone interact. energy: 0.344 local terms energy: -694.362228 where: bonds (distance) C4'-P energy: -120.752 bonds (distance) P-C4' energy: -126.381 flat angles C4'-P-C4' energy: -153.857 flat angles P-C4'-P energy: -98.689 tors. eta vs tors. theta energy: -194.684 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1908.679748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.679748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.401534 (E_RNA) where: Base-Base interactions energy: -1289.866 where: short stacking energy: -531.828 Base-Backbone interact. energy: -0.199 local terms energy: -623.336393 where: bonds (distance) C4'-P energy: -130.688 bonds (distance) P-C4' energy: -122.508 flat angles C4'-P-C4' energy: -134.913 flat angles P-C4'-P energy: -82.588 tors. eta vs tors. theta energy: -152.639 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1870.370053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.641876 (E_RNA) where: Base-Base interactions energy: -1282.115 where: short stacking energy: -536.549 Base-Backbone interact. energy: 7.835 local terms energy: -604.362433 where: bonds (distance) C4'-P energy: -122.874 bonds (distance) P-C4' energy: -120.211 flat angles C4'-P-C4' energy: -141.316 flat angles P-C4'-P energy: -87.549 tors. eta vs tors. theta energy: -132.413 Dist. restrs. and SS energy: 8.272 (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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1548.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.193943 (E_RNA) where: Base-Base interactions energy: -997.494 where: short stacking energy: -452.236 Base-Backbone interact. energy: -0.177 local terms energy: -559.523305 where: bonds (distance) C4'-P energy: -136.856 bonds (distance) P-C4' energy: -123.726 flat angles C4'-P-C4' energy: -113.530 flat angles P-C4'-P energy: -78.322 tors. eta vs tors. theta energy: -107.089 Dist. restrs. and SS energy: 8.256 (S_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: -1505.841058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.841058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.996144 (E_RNA) where: Base-Base interactions energy: -965.872 where: short stacking energy: -417.954 Base-Backbone interact. energy: -3.034 local terms energy: -543.090914 where: bonds (distance) C4'-P energy: -122.711 bonds (distance) P-C4' energy: -113.863 flat angles C4'-P-C4' energy: -122.307 flat angles P-C4'-P energy: -70.585 tors. eta vs tors. theta energy: -113.625 Dist. restrs. and SS energy: 6.155 (S_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: -1322.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.392654 (E_RNA) where: Base-Base interactions energy: -861.507 where: short stacking energy: -364.707 Base-Backbone interact. energy: 0.227 local terms energy: -472.112780 where: bonds (distance) C4'-P energy: -106.139 bonds (distance) P-C4' energy: -124.532 flat angles C4'-P-C4' energy: -113.856 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1263.279599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.279599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.190644 (E_RNA) where: Base-Base interactions energy: -839.743 where: short stacking energy: -331.885 Base-Backbone interact. energy: -2.371 local terms energy: -434.076570 where: bonds (distance) C4'-P energy: -82.463 bonds (distance) P-C4' energy: -106.532 flat angles C4'-P-C4' energy: -106.555 flat angles P-C4'-P energy: -69.454 tors. eta vs tors. theta energy: -69.073 Dist. restrs. and SS energy: 12.911 (S_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: -2404.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.322507 (E_RNA) where: Base-Base interactions energy: -1646.386 where: short stacking energy: -689.643 Base-Backbone interact. energy: -13.120 local terms energy: -751.816853 where: bonds (distance) C4'-P energy: -134.293 bonds (distance) P-C4' energy: -147.455 flat angles C4'-P-C4' energy: -153.143 flat angles P-C4'-P energy: -105.967 tors. eta vs tors. theta energy: -210.959 Dist. restrs. and SS energy: 6.580 (S_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: 310 Temperature: 0.950000 Total energy: -2357.436720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.581738 (E_RNA) where: Base-Base interactions energy: -1599.733 where: short stacking energy: -706.140 Base-Backbone interact. energy: -1.272 local terms energy: -767.577103 where: bonds (distance) C4'-P energy: -136.862 bonds (distance) P-C4' energy: -137.614 flat angles C4'-P-C4' energy: -151.159 flat angles P-C4'-P energy: -113.522 tors. eta vs tors. theta energy: -228.421 Dist. restrs. and SS energy: 11.145 (S_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: 310 Temperature: 1.000000 Total energy: -2172.112890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.112890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.229625 (E_RNA) where: Base-Base interactions energy: -1480.549 where: short stacking energy: -639.446 Base-Backbone interact. energy: -3.373 local terms energy: -692.307096 where: bonds (distance) C4'-P energy: -130.401 bonds (distance) P-C4' energy: -134.667 flat angles C4'-P-C4' energy: -138.859 flat angles P-C4'-P energy: -98.904 tors. eta vs tors. theta energy: -189.476 Dist. restrs. and SS energy: 4.117 (S_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: 310 Temperature: 1.050000 Total energy: -2060.775549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.775549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.418222 (E_RNA) where: Base-Base interactions energy: -1387.481 where: short stacking energy: -616.065 Base-Backbone interact. energy: -1.219 local terms energy: -675.717705 where: bonds (distance) C4'-P energy: -120.633 bonds (distance) P-C4' energy: -118.907 flat angles C4'-P-C4' energy: -161.261 flat angles P-C4'-P energy: -92.399 tors. eta vs tors. theta energy: -182.518 Dist. restrs. and SS energy: 3.643 (S_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: 310 Temperature: 1.100000 Total energy: -1896.267384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.267384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.315857 (E_RNA) where: Base-Base interactions energy: -1290.485 where: short stacking energy: -538.622 Base-Backbone interact. energy: -2.674 local terms energy: -611.156307 where: bonds (distance) C4'-P energy: -132.943 bonds (distance) P-C4' energy: -106.175 flat angles C4'-P-C4' energy: -126.152 flat angles P-C4'-P energy: -98.596 tors. eta vs tors. theta energy: -147.290 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1849.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.779825 (E_RNA) where: Base-Base interactions energy: -1240.408 where: short stacking energy: -545.371 Base-Backbone interact. energy: -5.290 local terms energy: -609.081336 where: bonds (distance) C4'-P energy: -106.975 bonds (distance) P-C4' energy: -130.649 flat angles C4'-P-C4' energy: -142.949 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -141.415 Dist. restrs. and SS energy: 5.313 (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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1561.185607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.185607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.337050 (E_RNA) where: Base-Base interactions energy: -1007.586 where: short stacking energy: -448.270 Base-Backbone interact. energy: -1.522 local terms energy: -559.229857 where: bonds (distance) C4'-P energy: -127.440 bonds (distance) P-C4' energy: -115.372 flat angles C4'-P-C4' energy: -124.579 flat angles P-C4'-P energy: -76.766 tors. eta vs tors. theta energy: -115.073 Dist. restrs. and SS energy: 7.151 (S_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: -1494.693095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.693095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.039744 (E_RNA) where: Base-Base interactions energy: -979.585 where: short stacking energy: -407.896 Base-Backbone interact. energy: -2.518 local terms energy: -523.936698 where: bonds (distance) C4'-P energy: -124.954 bonds (distance) P-C4' energy: -118.662 flat angles C4'-P-C4' energy: -122.354 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -99.571 Dist. restrs. and SS energy: 11.347 (S_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: -1418.225448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.225448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.990222 (E_RNA) where: Base-Base interactions energy: -916.847 where: short stacking energy: -401.642 Base-Backbone interact. energy: -2.289 local terms energy: -501.854208 where: bonds (distance) C4'-P energy: -113.016 bonds (distance) P-C4' energy: -98.762 flat angles C4'-P-C4' energy: -108.969 flat angles P-C4'-P energy: -74.758 tors. eta vs tors. theta energy: -106.350 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1367.052960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.052960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.134799 (E_RNA) where: Base-Base interactions energy: -874.979 where: short stacking energy: -351.173 Base-Backbone interact. energy: -2.462 local terms energy: -494.693954 where: bonds (distance) C4'-P energy: -104.534 bonds (distance) P-C4' energy: -128.615 flat angles C4'-P-C4' energy: -112.190 flat angles P-C4'-P energy: -72.034 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 5.082 (S_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: -2430.821103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.821103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.500897 (E_RNA) where: Base-Base interactions energy: -1665.896 where: short stacking energy: -689.166 Base-Backbone interact. energy: -4.971 local terms energy: -770.634015 where: bonds (distance) C4'-P energy: -148.383 bonds (distance) P-C4' energy: -140.034 flat angles C4'-P-C4' energy: -152.142 flat angles P-C4'-P energy: -112.267 tors. eta vs tors. theta energy: -217.809 Dist. restrs. and SS energy: 10.680 (S_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: -2319.202403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.202403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.123839 (E_RNA) where: Base-Base interactions energy: -1589.437 where: short stacking energy: -659.851 Base-Backbone interact. energy: -1.335 local terms energy: -738.352351 where: bonds (distance) C4'-P energy: -128.033 bonds (distance) P-C4' energy: -138.247 flat angles C4'-P-C4' energy: -157.108 flat angles P-C4'-P energy: -101.517 tors. eta vs tors. theta energy: -213.447 Dist. restrs. and SS energy: 9.921 (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: 311 Temperature: 1.000000 Total energy: -2148.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.142862 (E_RNA) where: Base-Base interactions energy: -1471.556 where: short stacking energy: -640.240 Base-Backbone interact. energy: -2.277 local terms energy: -679.309867 where: bonds (distance) C4'-P energy: -119.475 bonds (distance) P-C4' energy: -126.427 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -98.263 tors. eta vs tors. theta energy: -190.325 Dist. restrs. and SS energy: 4.955 (S_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: -2078.315035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.315035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.203864 (E_RNA) where: Base-Base interactions energy: -1380.238 where: short stacking energy: -606.478 Base-Backbone interact. energy: -1.511 local terms energy: -703.455336 where: bonds (distance) C4'-P energy: -132.373 bonds (distance) P-C4' energy: -123.567 flat angles C4'-P-C4' energy: -153.769 flat angles P-C4'-P energy: -102.133 tors. eta vs tors. theta energy: -191.613 Dist. restrs. and SS energy: 6.889 (S_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: 311 Temperature: 1.100000 Total energy: -1907.986752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.986752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.815467 (E_RNA) where: Base-Base interactions energy: -1303.985 where: short stacking energy: -525.684 Base-Backbone interact. energy: -2.288 local terms energy: -607.542344 where: bonds (distance) C4'-P energy: -121.262 bonds (distance) P-C4' energy: -135.310 flat angles C4'-P-C4' energy: -124.656 flat angles P-C4'-P energy: -83.589 tors. eta vs tors. theta energy: -142.725 Dist. restrs. and SS energy: 5.829 (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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1851.741263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.741263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.646186 (E_RNA) where: Base-Base interactions energy: -1218.265 where: short stacking energy: -556.157 Base-Backbone interact. energy: -1.326 local terms energy: -635.055224 where: bonds (distance) C4'-P energy: -129.292 bonds (distance) P-C4' energy: -120.935 flat angles C4'-P-C4' energy: -136.624 flat angles P-C4'-P energy: -102.852 tors. eta vs tors. theta energy: -145.351 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1643.575208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.575208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.482083 (E_RNA) where: Base-Base interactions energy: -1096.209 where: short stacking energy: -487.073 Base-Backbone interact. energy: -1.332 local terms energy: -547.940411 where: bonds (distance) C4'-P energy: -107.322 bonds (distance) P-C4' energy: -131.016 flat angles C4'-P-C4' energy: -125.929 flat angles P-C4'-P energy: -65.165 tors. eta vs tors. theta energy: -118.508 Dist. restrs. and SS energy: 1.907 (S_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: -1529.501809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.501809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.405911 (E_RNA) where: Base-Base interactions energy: -993.567 where: short stacking energy: -433.829 Base-Backbone interact. energy: -1.557 local terms energy: -541.281307 where: bonds (distance) C4'-P energy: -122.493 bonds (distance) P-C4' energy: -122.310 flat angles C4'-P-C4' energy: -127.509 flat angles P-C4'-P energy: -62.328 tors. eta vs tors. theta energy: -106.641 Dist. restrs. and SS energy: 6.904 (S_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: -1386.184531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.184531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.544467 (E_RNA) where: Base-Base interactions energy: -891.812 where: short stacking energy: -390.425 Base-Backbone interact. energy: -1.344 local terms energy: -496.387945 where: bonds (distance) C4'-P energy: -106.408 bonds (distance) P-C4' energy: -103.696 flat angles C4'-P-C4' energy: -115.022 flat angles P-C4'-P energy: -73.166 tors. eta vs tors. theta energy: -98.097 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1303.999040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.999040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.024456 (E_RNA) where: Base-Base interactions energy: -811.319 where: short stacking energy: -353.745 Base-Backbone interact. energy: 0.664 local terms energy: -502.368854 where: bonds (distance) C4'-P energy: -123.049 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -120.331 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -83.466 Dist. restrs. and SS energy: 9.025 (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: 312 Temperature: 0.900000 Total energy: -2442.413322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.935954 (E_RNA) where: Base-Base interactions energy: -1668.689 where: short stacking energy: -717.315 Base-Backbone interact. energy: -2.325 local terms energy: -779.921992 where: bonds (distance) C4'-P energy: -134.581 bonds (distance) P-C4' energy: -152.946 flat angles C4'-P-C4' energy: -158.481 flat angles P-C4'-P energy: -109.744 tors. eta vs tors. theta energy: -224.169 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2361.689460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.689460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.646393 (E_RNA) where: Base-Base interactions energy: -1613.313 where: short stacking energy: -706.530 Base-Backbone interact. energy: -3.059 local terms energy: -761.274783 where: bonds (distance) C4'-P energy: -133.435 bonds (distance) P-C4' energy: -122.455 flat angles C4'-P-C4' energy: -169.638 flat angles P-C4'-P energy: -110.687 tors. eta vs tors. theta energy: -225.059 Dist. restrs. and SS energy: 15.957 (S_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: -2150.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.994393 (E_RNA) where: Base-Base interactions energy: -1459.715 where: short stacking energy: -603.220 Base-Backbone interact. energy: -2.102 local terms energy: -693.176767 where: bonds (distance) C4'-P energy: -116.124 bonds (distance) P-C4' energy: -134.800 flat angles C4'-P-C4' energy: -153.847 flat angles P-C4'-P energy: -104.697 tors. eta vs tors. theta energy: -183.709 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2047.887142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.416669 (E_RNA) where: Base-Base interactions energy: -1380.479 where: short stacking energy: -618.926 Base-Backbone interact. energy: 0.249 local terms energy: -674.186253 where: bonds (distance) C4'-P energy: -99.813 bonds (distance) P-C4' energy: -142.216 flat angles C4'-P-C4' energy: -148.763 flat angles P-C4'-P energy: -89.421 tors. eta vs tors. theta energy: -193.973 Dist. restrs. and SS energy: 6.530 (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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1970.686836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.686836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.405986 (E_RNA) where: Base-Base interactions energy: -1343.120 where: short stacking energy: -570.043 Base-Backbone interact. energy: -1.409 local terms energy: -633.876976 where: bonds (distance) C4'-P energy: -127.433 bonds (distance) P-C4' energy: -124.042 flat angles C4'-P-C4' energy: -139.932 flat angles P-C4'-P energy: -89.105 tors. eta vs tors. theta energy: -153.365 Dist. restrs. and SS energy: 7.719 (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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1888.600934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.600934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.835823 (E_RNA) where: Base-Base interactions energy: -1277.754 where: short stacking energy: -524.020 Base-Backbone interact. energy: 3.240 local terms energy: -619.321569 where: bonds (distance) C4'-P energy: -111.845 bonds (distance) P-C4' energy: -126.997 flat angles C4'-P-C4' energy: -130.014 flat angles P-C4'-P energy: -93.296 tors. eta vs tors. theta energy: -157.170 Dist. restrs. and SS energy: 5.235 (S_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: 312 Temperature: 1.200000 Total energy: -1585.605044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.605044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.513675 (E_RNA) where: Base-Base interactions energy: -1046.042 where: short stacking energy: -481.165 Base-Backbone interact. energy: -1.306 local terms energy: -541.165553 where: bonds (distance) C4'-P energy: -111.333 bonds (distance) P-C4' energy: -110.179 flat angles C4'-P-C4' energy: -118.532 flat angles P-C4'-P energy: -79.690 tors. eta vs tors. theta energy: -121.431 Dist. restrs. and SS energy: 2.909 (S_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: -1513.691164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.691164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.871144 (E_RNA) where: Base-Base interactions energy: -1020.576 where: short stacking energy: -443.860 Base-Backbone interact. energy: -1.238 local terms energy: -496.057895 where: bonds (distance) C4'-P energy: -78.674 bonds (distance) P-C4' energy: -113.823 flat angles C4'-P-C4' energy: -123.228 flat angles P-C4'-P energy: -64.282 tors. eta vs tors. theta energy: -116.050 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1355.561482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.561482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.659816 (E_RNA) where: Base-Base interactions energy: -877.393 where: short stacking energy: -375.340 Base-Backbone interact. energy: 2.873 local terms energy: -488.139775 where: bonds (distance) C4'-P energy: -120.547 bonds (distance) P-C4' energy: -119.438 flat angles C4'-P-C4' energy: -106.647 flat angles P-C4'-P energy: -63.092 tors. eta vs tors. theta energy: -78.416 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1297.643632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.643632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.530831 (E_RNA) where: Base-Base interactions energy: -806.050 where: short stacking energy: -309.469 Base-Backbone interact. energy: -0.262 local terms energy: -498.219092 where: bonds (distance) C4'-P energy: -115.157 bonds (distance) P-C4' energy: -136.369 flat angles C4'-P-C4' energy: -123.943 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 6.887 (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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2417.695325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.695325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.745202 (E_RNA) where: Base-Base interactions energy: -1643.831 where: short stacking energy: -676.155 Base-Backbone interact. energy: -3.022 local terms energy: -779.891956 where: bonds (distance) C4'-P energy: -150.415 bonds (distance) P-C4' energy: -149.362 flat angles C4'-P-C4' energy: -155.982 flat angles P-C4'-P energy: -109.162 tors. eta vs tors. theta energy: -214.970 Dist. restrs. and SS energy: 9.050 (S_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: -2337.336110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.336110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.084202 (E_RNA) where: Base-Base interactions energy: -1591.308 where: short stacking energy: -703.159 Base-Backbone interact. energy: -1.548 local terms energy: -756.228558 where: bonds (distance) C4'-P energy: -130.532 bonds (distance) P-C4' energy: -147.338 flat angles C4'-P-C4' energy: -161.656 flat angles P-C4'-P energy: -96.678 tors. eta vs tors. theta energy: -220.025 Dist. restrs. and SS energy: 11.748 (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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2150.963513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.963513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.752044 (E_RNA) where: Base-Base interactions energy: -1437.558 where: short stacking energy: -598.829 Base-Backbone interact. energy: -3.142 local terms energy: -713.052009 where: bonds (distance) C4'-P energy: -140.796 bonds (distance) P-C4' energy: -131.450 flat angles C4'-P-C4' energy: -150.462 flat angles P-C4'-P energy: -98.426 tors. eta vs tors. theta energy: -191.918 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2066.651552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.651552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.545949 (E_RNA) where: Base-Base interactions energy: -1376.514 where: short stacking energy: -605.524 Base-Backbone interact. energy: -2.057 local terms energy: -691.975224 where: bonds (distance) C4'-P energy: -122.098 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -146.396 flat angles P-C4'-P energy: -105.859 tors. eta vs tors. theta energy: -186.637 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1914.523046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.523046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.452111 (E_RNA) where: Base-Base interactions energy: -1279.322 where: short stacking energy: -537.382 Base-Backbone interact. energy: -1.313 local terms energy: -638.817030 where: bonds (distance) C4'-P energy: -121.832 bonds (distance) P-C4' energy: -122.565 flat angles C4'-P-C4' energy: -144.402 flat angles P-C4'-P energy: -92.189 tors. eta vs tors. theta energy: -157.828 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1914.091009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.091009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.882574 (E_RNA) where: Base-Base interactions energy: -1313.310 where: short stacking energy: -532.840 Base-Backbone interact. energy: 1.253 local terms energy: -604.826402 where: bonds (distance) C4'-P energy: -129.580 bonds (distance) P-C4' energy: -111.680 flat angles C4'-P-C4' energy: -121.976 flat angles P-C4'-P energy: -82.568 tors. eta vs tors. theta energy: -159.022 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1566.079002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.079002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.112093 (E_RNA) where: Base-Base interactions energy: -1041.413 where: short stacking energy: -432.341 Base-Backbone interact. energy: -2.605 local terms energy: -525.094675 where: bonds (distance) C4'-P energy: -125.719 bonds (distance) P-C4' energy: -107.607 flat angles C4'-P-C4' energy: -110.480 flat angles P-C4'-P energy: -69.738 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 3.033 (S_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: -1514.977712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.977712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.376466 (E_RNA) where: Base-Base interactions energy: -1012.816 where: short stacking energy: -449.019 Base-Backbone interact. energy: -4.408 local terms energy: -506.152516 where: bonds (distance) C4'-P energy: -111.677 bonds (distance) P-C4' energy: -91.561 flat angles C4'-P-C4' energy: -113.252 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -119.099 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1375.910558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.910558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.922745 (E_RNA) where: Base-Base interactions energy: -895.951 where: short stacking energy: -380.590 Base-Backbone interact. energy: 4.759 local terms energy: -491.731462 where: bonds (distance) C4'-P energy: -105.317 bonds (distance) P-C4' energy: -113.302 flat angles C4'-P-C4' energy: -124.497 flat angles P-C4'-P energy: -66.468 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 7.012 (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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1321.520032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.520032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.382294 (E_RNA) where: Base-Base interactions energy: -838.194 where: short stacking energy: -339.286 Base-Backbone interact. energy: -2.847 local terms energy: -488.340487 where: bonds (distance) C4'-P energy: -126.343 bonds (distance) P-C4' energy: -111.494 flat angles C4'-P-C4' energy: -98.933 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: 7.862 (S_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: -2383.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.114365 (E_RNA) where: Base-Base interactions energy: -1649.183 where: short stacking energy: -702.909 Base-Backbone interact. energy: -8.564 local terms energy: -735.367512 where: bonds (distance) C4'-P energy: -122.047 bonds (distance) P-C4' energy: -139.169 flat angles C4'-P-C4' energy: -152.125 flat angles P-C4'-P energy: -108.695 tors. eta vs tors. theta energy: -213.331 Dist. restrs. and SS energy: 9.764 (S_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: -2332.672556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.960274 (E_RNA) where: Base-Base interactions energy: -1592.976 where: short stacking energy: -672.079 Base-Backbone interact. energy: -1.033 local terms energy: -749.950478 where: bonds (distance) C4'-P energy: -137.759 bonds (distance) P-C4' energy: -138.744 flat angles C4'-P-C4' energy: -162.447 flat angles P-C4'-P energy: -105.305 tors. eta vs tors. theta energy: -205.696 Dist. restrs. and SS energy: 11.288 (S_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: -2128.208566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.208566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.981832 (E_RNA) where: Base-Base interactions energy: -1440.904 where: short stacking energy: -645.526 Base-Backbone interact. energy: -0.763 local terms energy: -691.314883 where: bonds (distance) C4'-P energy: -124.964 bonds (distance) P-C4' energy: -132.691 flat angles C4'-P-C4' energy: -149.464 flat angles P-C4'-P energy: -89.752 tors. eta vs tors. theta energy: -194.444 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2061.919418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.919418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.242366 (E_RNA) where: Base-Base interactions energy: -1412.733 where: short stacking energy: -606.593 Base-Backbone interact. energy: -2.385 local terms energy: -650.124941 where: bonds (distance) C4'-P energy: -114.682 bonds (distance) P-C4' energy: -120.629 flat angles C4'-P-C4' energy: -149.873 flat angles P-C4'-P energy: -89.120 tors. eta vs tors. theta energy: -175.821 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1923.827372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.827372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.731553 (E_RNA) where: Base-Base interactions energy: -1272.163 where: short stacking energy: -535.384 Base-Backbone interact. energy: -0.088 local terms energy: -657.481284 where: bonds (distance) C4'-P energy: -126.011 bonds (distance) P-C4' energy: -131.470 flat angles C4'-P-C4' energy: -141.687 flat angles P-C4'-P energy: -91.391 tors. eta vs tors. theta energy: -166.923 Dist. restrs. and SS energy: 5.904 (S_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: 314 Temperature: 1.150000 Total energy: -1917.571839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.571839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.190757 (E_RNA) where: Base-Base interactions energy: -1319.828 where: short stacking energy: -556.749 Base-Backbone interact. energy: -4.676 local terms energy: -593.687065 where: bonds (distance) C4'-P energy: -113.949 bonds (distance) P-C4' energy: -130.879 flat angles C4'-P-C4' energy: -128.198 flat angles P-C4'-P energy: -68.676 tors. eta vs tors. theta energy: -151.985 Dist. restrs. and SS energy: 0.619 (S_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: 314 Temperature: 1.200000 Total energy: -1625.736256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.736256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.834269 (E_RNA) where: Base-Base interactions energy: -1095.650 where: short stacking energy: -475.880 Base-Backbone interact. energy: -2.101 local terms energy: -531.083742 where: bonds (distance) C4'-P energy: -107.715 bonds (distance) P-C4' energy: -109.074 flat angles C4'-P-C4' energy: -134.902 flat angles P-C4'-P energy: -75.922 tors. eta vs tors. theta energy: -103.470 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1534.674137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.674137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.309177 (E_RNA) where: Base-Base interactions energy: -1020.887 where: short stacking energy: -423.566 Base-Backbone interact. energy: -0.384 local terms energy: -519.039090 where: bonds (distance) C4'-P energy: -98.396 bonds (distance) P-C4' energy: -117.843 flat angles C4'-P-C4' energy: -119.065 flat angles P-C4'-P energy: -73.919 tors. eta vs tors. theta energy: -109.815 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1458.104701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.104701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.541960 (E_RNA) where: Base-Base interactions energy: -934.606 where: short stacking energy: -396.161 Base-Backbone interact. energy: -1.075 local terms energy: -527.861110 where: bonds (distance) C4'-P energy: -125.288 bonds (distance) P-C4' energy: -119.291 flat angles C4'-P-C4' energy: -130.086 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -102.703 Dist. restrs. and SS energy: 5.437 (S_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: -1299.415479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.415479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.621660 (E_RNA) where: Base-Base interactions energy: -824.294 where: short stacking energy: -318.254 Base-Backbone interact. energy: -3.096 local terms energy: -478.231131 where: bonds (distance) C4'-P energy: -121.319 bonds (distance) P-C4' energy: -140.678 flat angles C4'-P-C4' energy: -98.028 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 6.206 (S_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: -2392.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.288159 (E_RNA) where: Base-Base interactions energy: -1641.777 where: short stacking energy: -686.031 Base-Backbone interact. energy: -0.559 local terms energy: -758.952405 where: bonds (distance) C4'-P energy: -140.152 bonds (distance) P-C4' energy: -122.963 flat angles C4'-P-C4' energy: -160.603 flat angles P-C4'-P energy: -120.292 tors. eta vs tors. theta energy: -214.941 Dist. restrs. and SS energy: 9.247 (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: 315 Temperature: 0.950000 Total energy: -2333.332388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.332388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.028494 (E_RNA) where: Base-Base interactions energy: -1594.692 where: short stacking energy: -690.303 Base-Backbone interact. energy: -4.711 local terms energy: -746.625364 where: bonds (distance) C4'-P energy: -125.921 bonds (distance) P-C4' energy: -129.047 flat angles C4'-P-C4' energy: -156.573 flat angles P-C4'-P energy: -110.108 tors. eta vs tors. theta energy: -224.976 Dist. restrs. and SS energy: 12.696 (S_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: -2173.532610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.532610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.799018 (E_RNA) where: Base-Base interactions energy: -1463.936 where: short stacking energy: -626.055 Base-Backbone interact. energy: -1.849 local terms energy: -709.013886 where: bonds (distance) C4'-P energy: -120.439 bonds (distance) P-C4' energy: -129.279 flat angles C4'-P-C4' energy: -148.902 flat angles P-C4'-P energy: -104.822 tors. eta vs tors. theta energy: -205.573 Dist. restrs. and SS energy: 1.266 (S_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: -2051.862999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.972626 (E_RNA) where: Base-Base interactions energy: -1366.537 where: short stacking energy: -589.279 Base-Backbone interact. energy: -1.788 local terms energy: -685.647605 where: bonds (distance) C4'-P energy: -120.211 bonds (distance) P-C4' energy: -138.745 flat angles C4'-P-C4' energy: -144.529 flat angles P-C4'-P energy: -98.392 tors. eta vs tors. theta energy: -183.772 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: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1974.111841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.111841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.515351 (E_RNA) where: Base-Base interactions energy: -1320.643 where: short stacking energy: -575.080 Base-Backbone interact. energy: -1.104 local terms energy: -656.768922 where: bonds (distance) C4'-P energy: -116.238 bonds (distance) P-C4' energy: -131.632 flat angles C4'-P-C4' energy: -144.512 flat angles P-C4'-P energy: -92.737 tors. eta vs tors. theta energy: -171.649 Dist. restrs. and SS energy: 4.404 (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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1918.312694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.312694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.480771 (E_RNA) where: Base-Base interactions energy: -1284.216 where: short stacking energy: -543.098 Base-Backbone interact. energy: -5.299 local terms energy: -630.965951 where: bonds (distance) C4'-P energy: -113.191 bonds (distance) P-C4' energy: -114.455 flat angles C4'-P-C4' energy: -145.648 flat angles P-C4'-P energy: -102.317 tors. eta vs tors. theta energy: -155.355 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1631.646243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.646243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.482555 (E_RNA) where: Base-Base interactions energy: -1052.428 where: short stacking energy: -467.745 Base-Backbone interact. energy: -3.841 local terms energy: -579.213921 where: bonds (distance) C4'-P energy: -119.571 bonds (distance) P-C4' energy: -117.352 flat angles C4'-P-C4' energy: -128.290 flat angles P-C4'-P energy: -86.121 tors. eta vs tors. theta energy: -127.880 Dist. restrs. and SS energy: 3.836 (S_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: -1464.962757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.864079 (E_RNA) where: Base-Base interactions energy: -968.153 where: short stacking energy: -434.367 Base-Backbone interact. energy: 0.205 local terms energy: -507.915901 where: bonds (distance) C4'-P energy: -105.289 bonds (distance) P-C4' energy: -118.783 flat angles C4'-P-C4' energy: -114.827 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 10.901 (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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1420.677221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.677221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.356451 (E_RNA) where: Base-Base interactions energy: -956.994 where: short stacking energy: -398.089 Base-Backbone interact. energy: -1.760 local terms energy: -465.602606 where: bonds (distance) C4'-P energy: -100.096 bonds (distance) P-C4' energy: -91.999 flat angles C4'-P-C4' energy: -100.649 flat angles P-C4'-P energy: -78.441 tors. eta vs tors. theta energy: -94.417 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1312.999124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.999124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.751133 (E_RNA) where: Base-Base interactions energy: -822.959 where: short stacking energy: -320.363 Base-Backbone interact. energy: 1.551 local terms energy: -494.342970 where: bonds (distance) C4'-P energy: -125.388 bonds (distance) P-C4' energy: -110.073 flat angles C4'-P-C4' energy: -117.697 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: -71.657 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2410.594226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.594226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.750465 (E_RNA) where: Base-Base interactions energy: -1656.431 where: short stacking energy: -702.349 Base-Backbone interact. energy: -7.419 local terms energy: -755.900593 where: bonds (distance) C4'-P energy: -138.309 bonds (distance) P-C4' energy: -142.902 flat angles C4'-P-C4' energy: -159.250 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -217.513 Dist. restrs. and SS energy: 9.156 (S_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: -2377.008792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.008792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.398680 (E_RNA) where: Base-Base interactions energy: -1623.776 where: short stacking energy: -703.356 Base-Backbone interact. energy: -2.840 local terms energy: -760.783370 where: bonds (distance) C4'-P energy: -123.724 bonds (distance) P-C4' energy: -144.250 flat angles C4'-P-C4' energy: -162.012 flat angles P-C4'-P energy: -107.267 tors. eta vs tors. theta energy: -223.530 Dist. restrs. and SS energy: 10.390 (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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2153.433697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.433697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.988075 (E_RNA) where: Base-Base interactions energy: -1432.621 where: short stacking energy: -625.300 Base-Backbone interact. energy: -2.991 local terms energy: -719.376683 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -140.632 flat angles C4'-P-C4' energy: -159.161 flat angles P-C4'-P energy: -92.193 tors. eta vs tors. theta energy: -201.240 Dist. restrs. and SS energy: 1.554 (S_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: -2086.026726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.026726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.986978 (E_RNA) where: Base-Base interactions energy: -1388.996 where: short stacking energy: -595.475 Base-Backbone interact. energy: -3.419 local terms energy: -700.571267 where: bonds (distance) C4'-P energy: -129.638 bonds (distance) P-C4' energy: -139.828 flat angles C4'-P-C4' energy: -140.142 flat angles P-C4'-P energy: -102.372 tors. eta vs tors. theta energy: -188.592 Dist. restrs. and SS energy: 6.960 (S_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: 316 Temperature: 1.100000 Total energy: -1956.232406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.232406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.352084 (E_RNA) where: Base-Base interactions energy: -1347.913 where: short stacking energy: -574.077 Base-Backbone interact. energy: -0.914 local terms energy: -611.524691 where: bonds (distance) C4'-P energy: -114.745 bonds (distance) P-C4' energy: -104.562 flat angles C4'-P-C4' energy: -137.387 flat angles P-C4'-P energy: -95.598 tors. eta vs tors. theta energy: -159.232 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1838.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.541232 (E_RNA) where: Base-Base interactions energy: -1211.892 where: short stacking energy: -531.140 Base-Backbone interact. energy: -2.411 local terms energy: -630.238203 where: bonds (distance) C4'-P energy: -118.302 bonds (distance) P-C4' energy: -111.264 flat angles C4'-P-C4' energy: -140.991 flat angles P-C4'-P energy: -92.164 tors. eta vs tors. theta energy: -167.518 Dist. restrs. and SS energy: 6.176 (S_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: 316 Temperature: 1.200000 Total energy: -1603.426130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.426130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.717554 (E_RNA) where: Base-Base interactions energy: -1083.886 where: short stacking energy: -490.519 Base-Backbone interact. energy: 0.616 local terms energy: -521.447969 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -84.494 flat angles C4'-P-C4' energy: -122.197 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -131.959 Dist. restrs. and SS energy: 1.291 (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: 316 Temperature: 1.250000 Total energy: -1452.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.841284 (E_RNA) where: Base-Base interactions energy: -948.601 where: short stacking energy: -406.379 Base-Backbone interact. energy: -0.915 local terms energy: -507.325012 where: bonds (distance) C4'-P energy: -121.032 bonds (distance) P-C4' energy: -109.475 flat angles C4'-P-C4' energy: -124.740 flat angles P-C4'-P energy: -57.903 tors. eta vs tors. theta energy: -94.175 Dist. restrs. and SS energy: 4.496 (S_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: 316 Temperature: 1.300000 Total energy: -1328.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.298451 (E_RNA) where: Base-Base interactions energy: -821.942 where: short stacking energy: -355.595 Base-Backbone interact. energy: -0.143 local terms energy: -513.213932 where: bonds (distance) C4'-P energy: -113.503 bonds (distance) P-C4' energy: -116.591 flat angles C4'-P-C4' energy: -126.948 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1308.644490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.644490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.858140 (E_RNA) where: Base-Base interactions energy: -817.920 where: short stacking energy: -343.198 Base-Backbone interact. energy: -0.230 local terms energy: -502.707990 where: bonds (distance) C4'-P energy: -114.246 bonds (distance) P-C4' energy: -113.079 flat angles C4'-P-C4' energy: -115.846 flat angles P-C4'-P energy: -75.709 tors. eta vs tors. theta energy: -83.828 Dist. restrs. and SS energy: 12.214 (S_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: -2379.388528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.388528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.466529 (E_RNA) where: Base-Base interactions energy: -1645.915 where: short stacking energy: -686.056 Base-Backbone interact. energy: -7.226 local terms energy: -736.325553 where: bonds (distance) C4'-P energy: -133.118 bonds (distance) P-C4' energy: -137.185 flat angles C4'-P-C4' energy: -151.464 flat angles P-C4'-P energy: -99.267 tors. eta vs tors. theta energy: -215.292 Dist. restrs. and SS energy: 10.078 (S_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: -2354.467141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.467141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.149699 (E_RNA) where: Base-Base interactions energy: -1610.612 where: short stacking energy: -695.180 Base-Backbone interact. energy: -5.084 local terms energy: -751.453711 where: bonds (distance) C4'-P energy: -144.080 bonds (distance) P-C4' energy: -130.880 flat angles C4'-P-C4' energy: -159.108 flat angles P-C4'-P energy: -101.303 tors. eta vs tors. theta energy: -216.083 Dist. restrs. and SS energy: 12.683 (S_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: -2182.554503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.554503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.947105 (E_RNA) where: Base-Base interactions energy: -1466.707 where: short stacking energy: -632.971 Base-Backbone interact. energy: -3.173 local terms energy: -714.066447 where: bonds (distance) C4'-P energy: -127.983 bonds (distance) P-C4' energy: -124.003 flat angles C4'-P-C4' energy: -158.010 flat angles P-C4'-P energy: -108.785 tors. eta vs tors. theta energy: -195.285 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2075.512909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.512909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.346896 (E_RNA) where: Base-Base interactions energy: -1364.184 where: short stacking energy: -605.634 Base-Backbone interact. energy: -0.748 local terms energy: -713.415306 where: bonds (distance) C4'-P energy: -133.965 bonds (distance) P-C4' energy: -152.348 flat angles C4'-P-C4' energy: -143.499 flat angles P-C4'-P energy: -100.055 tors. eta vs tors. theta energy: -183.549 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1959.738096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.738096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.912941 (E_RNA) where: Base-Base interactions energy: -1317.711 where: short stacking energy: -558.865 Base-Backbone interact. energy: 4.115 local terms energy: -654.316938 where: bonds (distance) C4'-P energy: -126.713 bonds (distance) P-C4' energy: -129.556 flat angles C4'-P-C4' energy: -132.985 flat angles P-C4'-P energy: -95.706 tors. eta vs tors. theta energy: -169.357 Dist. restrs. and SS energy: 8.175 (S_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: 317 Temperature: 1.150000 Total energy: -1848.039516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.039516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.331539 (E_RNA) where: Base-Base interactions energy: -1238.631 where: short stacking energy: -518.418 Base-Backbone interact. energy: -1.097 local terms energy: -610.603255 where: bonds (distance) C4'-P energy: -125.014 bonds (distance) P-C4' energy: -120.596 flat angles C4'-P-C4' energy: -127.906 flat angles P-C4'-P energy: -90.670 tors. eta vs tors. theta energy: -146.417 Dist. restrs. and SS energy: 2.292 (S_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: 317 Temperature: 1.200000 Total energy: -1627.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.773951 (E_RNA) where: Base-Base interactions energy: -1037.750 where: short stacking energy: -470.056 Base-Backbone interact. energy: 1.516 local terms energy: -598.539259 where: bonds (distance) C4'-P energy: -126.655 bonds (distance) P-C4' energy: -133.644 flat angles C4'-P-C4' energy: -132.748 flat angles P-C4'-P energy: -76.097 tors. eta vs tors. theta energy: -129.396 Dist. restrs. and SS energy: 6.818 (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: 317 Temperature: 1.250000 Total energy: -1470.648926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.648926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.927787 (E_RNA) where: Base-Base interactions energy: -960.847 where: short stacking energy: -385.436 Base-Backbone interact. energy: 6.092 local terms energy: -518.173424 where: bonds (distance) C4'-P energy: -112.533 bonds (distance) P-C4' energy: -105.673 flat angles C4'-P-C4' energy: -122.814 flat angles P-C4'-P energy: -82.237 tors. eta vs tors. theta energy: -94.917 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1360.519152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.519152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.658320 (E_RNA) where: Base-Base interactions energy: -860.341 where: short stacking energy: -380.906 Base-Backbone interact. energy: -0.931 local terms energy: -506.385715 where: bonds (distance) C4'-P energy: -112.878 bonds (distance) P-C4' energy: -124.345 flat angles C4'-P-C4' energy: -110.478 flat angles P-C4'-P energy: -81.866 tors. eta vs tors. theta energy: -76.818 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1358.924675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.924675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.862974 (E_RNA) where: Base-Base interactions energy: -886.723 where: short stacking energy: -361.727 Base-Backbone interact. energy: -1.764 local terms energy: -475.375708 where: bonds (distance) C4'-P energy: -91.570 bonds (distance) P-C4' energy: -115.600 flat angles C4'-P-C4' energy: -109.088 flat angles P-C4'-P energy: -81.100 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: 4.938 (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: 318 Temperature: 0.900000 Total energy: -2384.129818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.129818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.362190 (E_RNA) where: Base-Base interactions energy: -1637.340 where: short stacking energy: -661.641 Base-Backbone interact. energy: -5.367 local terms energy: -750.655270 where: bonds (distance) C4'-P energy: -130.719 bonds (distance) P-C4' energy: -146.688 flat angles C4'-P-C4' energy: -160.531 flat angles P-C4'-P energy: -104.081 tors. eta vs tors. theta energy: -208.637 Dist. restrs. and SS energy: 9.232 (S_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: -2360.645419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.645419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.525787 (E_RNA) where: Base-Base interactions energy: -1595.011 where: short stacking energy: -715.813 Base-Backbone interact. energy: 1.796 local terms energy: -780.310553 where: bonds (distance) C4'-P energy: -144.522 bonds (distance) P-C4' energy: -141.051 flat angles C4'-P-C4' energy: -164.980 flat angles P-C4'-P energy: -106.835 tors. eta vs tors. theta energy: -222.922 Dist. restrs. and SS energy: 12.880 (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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2183.528353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.528353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.453665 (E_RNA) where: Base-Base interactions energy: -1484.177 where: short stacking energy: -654.435 Base-Backbone interact. energy: -2.253 local terms energy: -699.023559 where: bonds (distance) C4'-P energy: -129.878 bonds (distance) P-C4' energy: -136.745 flat angles C4'-P-C4' energy: -148.386 flat angles P-C4'-P energy: -96.671 tors. eta vs tors. theta energy: -187.344 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2019.020258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.020258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.112405 (E_RNA) where: Base-Base interactions energy: -1394.708 where: short stacking energy: -602.850 Base-Backbone interact. energy: -3.827 local terms energy: -627.576871 where: bonds (distance) C4'-P energy: -107.799 bonds (distance) P-C4' energy: -119.990 flat angles C4'-P-C4' energy: -140.487 flat angles P-C4'-P energy: -92.028 tors. eta vs tors. theta energy: -167.273 Dist. restrs. and SS energy: 7.092 (S_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: 318 Temperature: 1.100000 Total energy: -1972.094486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.094486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.236572 (E_RNA) where: Base-Base interactions energy: -1332.814 where: short stacking energy: -579.380 Base-Backbone interact. energy: -0.839 local terms energy: -644.583916 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -125.459 flat angles C4'-P-C4' energy: -137.268 flat angles P-C4'-P energy: -91.628 tors. eta vs tors. theta energy: -170.475 Dist. restrs. and SS energy: 6.142 (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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1808.371577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.371577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.242133 (E_RNA) where: Base-Base interactions energy: -1211.774 where: short stacking energy: -488.583 Base-Backbone interact. energy: -2.004 local terms energy: -596.464279 where: bonds (distance) C4'-P energy: -118.121 bonds (distance) P-C4' energy: -116.414 flat angles C4'-P-C4' energy: -145.722 flat angles P-C4'-P energy: -81.048 tors. eta vs tors. theta energy: -135.158 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1606.504975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.504975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.002038 (E_RNA) where: Base-Base interactions energy: -1057.636 where: short stacking energy: -451.671 Base-Backbone interact. energy: -2.251 local terms energy: -550.115632 where: bonds (distance) C4'-P energy: -116.644 bonds (distance) P-C4' energy: -127.322 flat angles C4'-P-C4' energy: -116.225 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -124.556 Dist. restrs. and SS energy: 3.497 (S_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: 318 Temperature: 1.250000 Total energy: -1481.257294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.257294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.544400 (E_RNA) where: Base-Base interactions energy: -975.468 where: short stacking energy: -392.021 Base-Backbone interact. energy: 1.749 local terms energy: -510.825537 where: bonds (distance) C4'-P energy: -112.487 bonds (distance) P-C4' energy: -115.099 flat angles C4'-P-C4' energy: -130.734 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -92.966 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1330.935181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.935181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.002010 (E_RNA) where: Base-Base interactions energy: -859.924 where: short stacking energy: -345.360 Base-Backbone interact. energy: -0.611 local terms energy: -476.466640 where: bonds (distance) C4'-P energy: -85.924 bonds (distance) P-C4' energy: -121.591 flat angles C4'-P-C4' energy: -111.422 flat angles P-C4'-P energy: -77.290 tors. eta vs tors. theta energy: -80.240 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1291.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.836008 (E_RNA) where: Base-Base interactions energy: -834.436 where: short stacking energy: -368.080 Base-Backbone interact. energy: -2.711 local terms energy: -462.689155 where: bonds (distance) C4'-P energy: -90.631 bonds (distance) P-C4' energy: -106.458 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -73.615 tors. eta vs tors. theta energy: -88.797 Dist. restrs. and SS energy: 8.824 (S_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: -2396.791690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.791690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.766719 (E_RNA) where: Base-Base interactions energy: -1651.198 where: short stacking energy: -713.436 Base-Backbone interact. energy: -1.864 local terms energy: -751.704982 where: bonds (distance) C4'-P energy: -136.063 bonds (distance) P-C4' energy: -128.706 flat angles C4'-P-C4' energy: -157.413 flat angles P-C4'-P energy: -105.316 tors. eta vs tors. theta energy: -224.207 Dist. restrs. and SS energy: 7.975 (S_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: -2348.972029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.972029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.327510 (E_RNA) where: Base-Base interactions energy: -1605.419 where: short stacking energy: -685.333 Base-Backbone interact. energy: 2.656 local terms energy: -757.564730 where: bonds (distance) C4'-P energy: -122.913 bonds (distance) P-C4' energy: -135.493 flat angles C4'-P-C4' energy: -150.327 flat angles P-C4'-P energy: -115.887 tors. eta vs tors. theta energy: -232.944 Dist. restrs. and SS energy: 11.355 (S_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: -2199.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.678318 (E_RNA) where: Base-Base interactions energy: -1479.404 where: short stacking energy: -632.879 Base-Backbone interact. energy: 3.777 local terms energy: -725.050957 where: bonds (distance) C4'-P energy: -146.906 bonds (distance) P-C4' energy: -134.064 flat angles C4'-P-C4' energy: -157.669 flat angles P-C4'-P energy: -95.300 tors. eta vs tors. theta energy: -191.111 Dist. restrs. and SS energy: 0.804 (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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2057.151054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.151054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.561755 (E_RNA) where: Base-Base interactions energy: -1402.863 where: short stacking energy: -599.002 Base-Backbone interact. energy: -2.523 local terms energy: -657.175547 where: bonds (distance) C4'-P energy: -111.958 bonds (distance) P-C4' energy: -137.233 flat angles C4'-P-C4' energy: -150.960 flat angles P-C4'-P energy: -88.530 tors. eta vs tors. theta energy: -168.495 Dist. restrs. and SS energy: 5.411 (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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1988.453598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.453598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.059636 (E_RNA) where: Base-Base interactions energy: -1329.722 where: short stacking energy: -586.271 Base-Backbone interact. energy: -1.215 local terms energy: -665.122626 where: bonds (distance) C4'-P energy: -119.725 bonds (distance) P-C4' energy: -133.983 flat angles C4'-P-C4' energy: -142.322 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -169.259 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1735.057911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.057911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.036720 (E_RNA) where: Base-Base interactions energy: -1140.222 where: short stacking energy: -460.977 Base-Backbone interact. energy: -3.381 local terms energy: -593.433304 where: bonds (distance) C4'-P energy: -129.368 bonds (distance) P-C4' energy: -103.216 flat angles C4'-P-C4' energy: -139.092 flat angles P-C4'-P energy: -101.615 tors. eta vs tors. theta energy: -120.143 Dist. restrs. and SS energy: 1.979 (S_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: 319 Temperature: 1.200000 Total energy: -1603.863364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.863364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.481434 (E_RNA) where: Base-Base interactions energy: -1044.846 where: short stacking energy: -451.344 Base-Backbone interact. energy: 5.448 local terms energy: -566.083428 where: bonds (distance) C4'-P energy: -123.844 bonds (distance) P-C4' energy: -116.557 flat angles C4'-P-C4' energy: -136.378 flat angles P-C4'-P energy: -71.964 tors. eta vs tors. theta energy: -117.340 Dist. restrs. and SS energy: 1.618 (S_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: 319 Temperature: 1.250000 Total energy: -1454.270026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.270026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.398493 (E_RNA) where: Base-Base interactions energy: -965.487 where: short stacking energy: -382.074 Base-Backbone interact. energy: 8.392 local terms energy: -504.303452 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -107.707 flat angles C4'-P-C4' energy: -113.498 flat angles P-C4'-P energy: -78.213 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1354.690534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.690534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.441346 (E_RNA) where: Base-Base interactions energy: -919.530 where: short stacking energy: -375.211 Base-Backbone interact. energy: 5.141 local terms energy: -443.052159 where: bonds (distance) C4'-P energy: -108.028 bonds (distance) P-C4' energy: -103.890 flat angles C4'-P-C4' energy: -110.119 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: 2.751 (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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1343.786076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.835345 (E_RNA) where: Base-Base interactions energy: -869.135 where: short stacking energy: -346.153 Base-Backbone interact. energy: -0.528 local terms energy: -483.171900 where: bonds (distance) C4'-P energy: -123.258 bonds (distance) P-C4' energy: -108.412 flat angles C4'-P-C4' energy: -103.221 flat angles P-C4'-P energy: -83.017 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 9.049 (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: 320 Temperature: 0.900000 Total energy: -2398.475848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.475848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.756399 (E_RNA) where: Base-Base interactions energy: -1640.990 where: short stacking energy: -709.859 Base-Backbone interact. energy: -4.369 local terms energy: -764.397208 where: bonds (distance) C4'-P energy: -134.501 bonds (distance) P-C4' energy: -140.549 flat angles C4'-P-C4' energy: -162.789 flat angles P-C4'-P energy: -103.563 tors. eta vs tors. theta energy: -222.995 Dist. restrs. and SS energy: 11.281 (S_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: 320 Temperature: 0.950000 Total energy: -2358.471871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.471871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.217429 (E_RNA) where: Base-Base interactions energy: -1599.131 where: short stacking energy: -663.758 Base-Backbone interact. energy: -5.513 local terms energy: -762.573721 where: bonds (distance) C4'-P energy: -134.932 bonds (distance) P-C4' energy: -138.971 flat angles C4'-P-C4' energy: -160.628 flat angles P-C4'-P energy: -107.714 tors. eta vs tors. theta energy: -220.329 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2164.368979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.368979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.897990 (E_RNA) where: Base-Base interactions energy: -1467.842 where: short stacking energy: -630.186 Base-Backbone interact. energy: -5.074 local terms energy: -695.981435 where: bonds (distance) C4'-P energy: -125.365 bonds (distance) P-C4' energy: -129.810 flat angles C4'-P-C4' energy: -153.328 flat angles P-C4'-P energy: -97.886 tors. eta vs tors. theta energy: -189.592 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2058.957484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.957484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.783145 (E_RNA) where: Base-Base interactions energy: -1375.896 where: short stacking energy: -588.058 Base-Backbone interact. energy: -4.237 local terms energy: -686.650343 where: bonds (distance) C4'-P energy: -119.378 bonds (distance) P-C4' energy: -137.807 flat angles C4'-P-C4' energy: -150.306 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -176.182 Dist. restrs. and SS energy: 7.826 (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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1986.499678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.499678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.372213 (E_RNA) where: Base-Base interactions energy: -1311.101 where: short stacking energy: -585.035 Base-Backbone interact. energy: -2.884 local terms energy: -675.387560 where: bonds (distance) C4'-P energy: -119.987 bonds (distance) P-C4' energy: -141.174 flat angles C4'-P-C4' energy: -138.935 flat angles P-C4'-P energy: -103.891 tors. eta vs tors. theta energy: -171.400 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1803.149312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.149312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.735490 (E_RNA) where: Base-Base interactions energy: -1196.142 where: short stacking energy: -512.216 Base-Backbone interact. energy: -5.553 local terms energy: -603.040068 where: bonds (distance) C4'-P energy: -104.358 bonds (distance) P-C4' energy: -120.009 flat angles C4'-P-C4' energy: -135.341 flat angles P-C4'-P energy: -93.333 tors. eta vs tors. theta energy: -149.999 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1606.915091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.915091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.127635 (E_RNA) where: Base-Base interactions energy: -1047.379 where: short stacking energy: -421.642 Base-Backbone interact. energy: -2.460 local terms energy: -561.288815 where: bonds (distance) C4'-P energy: -117.887 bonds (distance) P-C4' energy: -124.777 flat angles C4'-P-C4' energy: -129.131 flat angles P-C4'-P energy: -73.892 tors. eta vs tors. theta energy: -115.601 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: 320 Temperature: 1.250000 Total energy: -1484.411850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.411850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.310808 (E_RNA) where: Base-Base interactions energy: -1004.387 where: short stacking energy: -418.999 Base-Backbone interact. energy: 3.073 local terms energy: -485.997255 where: bonds (distance) C4'-P energy: -119.956 bonds (distance) P-C4' energy: -87.740 flat angles C4'-P-C4' energy: -119.126 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -95.364 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1355.599936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.599936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.250336 (E_RNA) where: Base-Base interactions energy: -854.685 where: short stacking energy: -367.991 Base-Backbone interact. energy: -3.620 local terms energy: -502.945558 where: bonds (distance) C4'-P energy: -116.651 bonds (distance) P-C4' energy: -107.484 flat angles C4'-P-C4' energy: -134.788 flat angles P-C4'-P energy: -59.397 tors. eta vs tors. theta energy: -84.625 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1331.487309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.487309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.661533 (E_RNA) where: Base-Base interactions energy: -892.181 where: short stacking energy: -375.907 Base-Backbone interact. energy: -0.441 local terms energy: -442.039257 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -106.062 flat angles C4'-P-C4' energy: -120.468 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: 3.174 (S_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: 321 Temperature: 0.900000 Total energy: -2411.963129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.963129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.154845 (E_RNA) where: Base-Base interactions energy: -1632.283 where: short stacking energy: -702.846 Base-Backbone interact. energy: -2.706 local terms energy: -787.166293 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -140.972 flat angles C4'-P-C4' energy: -161.494 flat angles P-C4'-P energy: -112.537 tors. eta vs tors. theta energy: -228.967 Dist. restrs. and SS energy: 10.192 (S_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: 321 Temperature: 0.950000 Total energy: -2319.668970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.668970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.766539 (E_RNA) where: Base-Base interactions energy: -1555.374 where: short stacking energy: -676.222 Base-Backbone interact. energy: -5.000 local terms energy: -768.392924 where: bonds (distance) C4'-P energy: -146.132 bonds (distance) P-C4' energy: -137.045 flat angles C4'-P-C4' energy: -159.036 flat angles P-C4'-P energy: -112.692 tors. eta vs tors. theta energy: -213.488 Dist. restrs. and SS energy: 9.098 (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: 321 Temperature: 1.000000 Total energy: -2143.919587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.919587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.127787 (E_RNA) where: Base-Base interactions energy: -1438.683 where: short stacking energy: -629.076 Base-Backbone interact. energy: -2.766 local terms energy: -708.678338 where: bonds (distance) C4'-P energy: -134.448 bonds (distance) P-C4' energy: -140.535 flat angles C4'-P-C4' energy: -147.290 flat angles P-C4'-P energy: -96.755 tors. eta vs tors. theta energy: -189.651 Dist. restrs. and SS energy: 6.208 (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: 321 Temperature: 1.050000 Total energy: -2089.587489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.587489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.165400 (E_RNA) where: Base-Base interactions energy: -1413.394 where: short stacking energy: -607.656 Base-Backbone interact. energy: -3.112 local terms energy: -683.660146 where: bonds (distance) C4'-P energy: -124.988 bonds (distance) P-C4' energy: -136.353 flat angles C4'-P-C4' energy: -145.551 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -185.267 Dist. restrs. and SS energy: 10.578 (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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2010.071017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.071017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.555274 (E_RNA) where: Base-Base interactions energy: -1337.360 where: short stacking energy: -586.486 Base-Backbone interact. energy: -2.320 local terms energy: -673.875075 where: bonds (distance) C4'-P energy: -134.706 bonds (distance) P-C4' energy: -145.142 flat angles C4'-P-C4' energy: -134.254 flat angles P-C4'-P energy: -93.735 tors. eta vs tors. theta energy: -166.037 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: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1768.514611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.514611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.206059 (E_RNA) where: Base-Base interactions energy: -1154.086 where: short stacking energy: -502.181 Base-Backbone interact. energy: -2.417 local terms energy: -613.703233 where: bonds (distance) C4'-P energy: -131.127 bonds (distance) P-C4' energy: -135.876 flat angles C4'-P-C4' energy: -134.545 flat angles P-C4'-P energy: -80.692 tors. eta vs tors. theta energy: -131.464 Dist. restrs. and SS energy: 1.691 (S_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: 321 Temperature: 1.200000 Total energy: -1621.352581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.352581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.624882 (E_RNA) where: Base-Base interactions energy: -1056.762 where: short stacking energy: -464.722 Base-Backbone interact. energy: 1.797 local terms energy: -568.660216 where: bonds (distance) C4'-P energy: -129.425 bonds (distance) P-C4' energy: -117.281 flat angles C4'-P-C4' energy: -135.443 flat angles P-C4'-P energy: -69.794 tors. eta vs tors. theta energy: -116.717 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1461.669352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.669352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.115124 (E_RNA) where: Base-Base interactions energy: -922.756 where: short stacking energy: -402.051 Base-Backbone interact. energy: 1.832 local terms energy: -544.190465 where: bonds (distance) C4'-P energy: -130.902 bonds (distance) P-C4' energy: -121.020 flat angles C4'-P-C4' energy: -110.614 flat angles P-C4'-P energy: -85.971 tors. eta vs tors. theta energy: -95.684 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1484.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.817557 (E_RNA) where: Base-Base interactions energy: -967.084 where: short stacking energy: -431.869 Base-Backbone interact. energy: -2.056 local terms energy: -523.677569 where: bonds (distance) C4'-P energy: -102.833 bonds (distance) P-C4' energy: -118.912 flat angles C4'-P-C4' energy: -103.420 flat angles P-C4'-P energy: -87.018 tors. eta vs tors. theta energy: -111.496 Dist. restrs. and SS energy: 8.573 (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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1321.727558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.727558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.871216 (E_RNA) where: Base-Base interactions energy: -876.628 where: short stacking energy: -359.544 Base-Backbone interact. energy: -4.589 local terms energy: -447.654569 where: bonds (distance) C4'-P energy: -117.868 bonds (distance) P-C4' energy: -122.986 flat angles C4'-P-C4' energy: -91.210 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 7.144 (S_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: 322 Temperature: 0.900000 Total energy: -2438.279908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.279908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.089387 (E_RNA) where: Base-Base interactions energy: -1687.393 where: short stacking energy: -735.233 Base-Backbone interact. energy: -2.940 local terms energy: -759.755932 where: bonds (distance) C4'-P energy: -124.609 bonds (distance) P-C4' energy: -147.978 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -105.605 tors. eta vs tors. theta energy: -235.501 Dist. restrs. and SS energy: 11.809 (S_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: 322 Temperature: 0.950000 Total energy: -2345.044609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.044609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.425404 (E_RNA) where: Base-Base interactions energy: -1600.232 where: short stacking energy: -680.722 Base-Backbone interact. energy: -6.217 local terms energy: -745.976412 where: bonds (distance) C4'-P energy: -132.012 bonds (distance) P-C4' energy: -138.993 flat angles C4'-P-C4' energy: -162.320 flat angles P-C4'-P energy: -101.758 tors. eta vs tors. theta energy: -210.894 Dist. restrs. and SS energy: 7.381 (S_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: -2167.957465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.957465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.087477 (E_RNA) where: Base-Base interactions energy: -1469.259 where: short stacking energy: -655.483 Base-Backbone interact. energy: -0.953 local terms energy: -701.875229 where: bonds (distance) C4'-P energy: -138.651 bonds (distance) P-C4' energy: -132.493 flat angles C4'-P-C4' energy: -148.729 flat angles P-C4'-P energy: -97.991 tors. eta vs tors. theta energy: -184.011 Dist. restrs. and SS energy: 4.130 (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: 322 Temperature: 1.050000 Total energy: -2099.637751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.637751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.035889 (E_RNA) where: Base-Base interactions energy: -1452.915 where: short stacking energy: -613.746 Base-Backbone interact. energy: 2.498 local terms energy: -659.618569 where: bonds (distance) C4'-P energy: -116.269 bonds (distance) P-C4' energy: -124.366 flat angles C4'-P-C4' energy: -159.690 flat angles P-C4'-P energy: -77.591 tors. eta vs tors. theta energy: -181.703 Dist. restrs. and SS energy: 10.398 (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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1974.696026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.696026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.529301 (E_RNA) where: Base-Base interactions energy: -1318.013 where: short stacking energy: -550.683 Base-Backbone interact. energy: 0.373 local terms energy: -660.889061 where: bonds (distance) C4'-P energy: -124.897 bonds (distance) P-C4' energy: -121.934 flat angles C4'-P-C4' energy: -148.098 flat angles P-C4'-P energy: -95.502 tors. eta vs tors. theta energy: -170.458 Dist. restrs. and SS energy: 3.833 (S_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: 322 Temperature: 1.150000 Total energy: -1780.201549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.201549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.570628 (E_RNA) where: Base-Base interactions energy: -1206.629 where: short stacking energy: -511.042 Base-Backbone interact. energy: 4.014 local terms energy: -578.955372 where: bonds (distance) C4'-P energy: -109.310 bonds (distance) P-C4' energy: -123.539 flat angles C4'-P-C4' energy: -135.174 flat angles P-C4'-P energy: -72.419 tors. eta vs tors. theta energy: -138.513 Dist. restrs. and SS energy: 1.369 (S_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: 322 Temperature: 1.200000 Total energy: -1649.380733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.380733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.023622 (E_RNA) where: Base-Base interactions energy: -1089.798 where: short stacking energy: -485.661 Base-Backbone interact. energy: -4.493 local terms energy: -557.733084 where: bonds (distance) C4'-P energy: -108.729 bonds (distance) P-C4' energy: -115.076 flat angles C4'-P-C4' energy: -123.572 flat angles P-C4'-P energy: -74.858 tors. eta vs tors. theta energy: -135.497 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1463.515146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.515146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.859038 (E_RNA) where: Base-Base interactions energy: -951.838 where: short stacking energy: -416.574 Base-Backbone interact. energy: -1.995 local terms energy: -517.026078 where: bonds (distance) C4'-P energy: -122.614 bonds (distance) P-C4' energy: -104.680 flat angles C4'-P-C4' energy: -119.413 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -103.519 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1465.244244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.244244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.222199 (E_RNA) where: Base-Base interactions energy: -927.735 where: short stacking energy: -390.965 Base-Backbone interact. energy: 1.961 local terms energy: -542.448318 where: bonds (distance) C4'-P energy: -105.131 bonds (distance) P-C4' energy: -118.237 flat angles C4'-P-C4' energy: -109.427 flat angles P-C4'-P energy: -103.386 tors. eta vs tors. theta energy: -106.268 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1367.457464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.457464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.330676 (E_RNA) where: Base-Base interactions energy: -876.984 where: short stacking energy: -371.315 Base-Backbone interact. energy: -3.563 local terms energy: -489.783593 where: bonds (distance) C4'-P energy: -104.445 bonds (distance) P-C4' energy: -112.730 flat angles C4'-P-C4' energy: -130.139 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -76.386 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2446.190781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.190781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.282398 (E_RNA) where: Base-Base interactions energy: -1650.820 where: short stacking energy: -730.864 Base-Backbone interact. energy: 0.358 local terms energy: -808.820570 where: bonds (distance) C4'-P energy: -149.143 bonds (distance) P-C4' energy: -151.719 flat angles C4'-P-C4' energy: -170.262 flat angles P-C4'-P energy: -105.370 tors. eta vs tors. theta energy: -232.328 Dist. restrs. and SS energy: 13.092 (S_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: 323 Temperature: 0.950000 Total energy: -2347.412792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.412792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.639535 (E_RNA) where: Base-Base interactions energy: -1630.772 where: short stacking energy: -686.264 Base-Backbone interact. energy: -6.305 local terms energy: -718.562873 where: bonds (distance) C4'-P energy: -123.140 bonds (distance) P-C4' energy: -138.812 flat angles C4'-P-C4' energy: -141.962 flat angles P-C4'-P energy: -108.319 tors. eta vs tors. theta energy: -206.329 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2182.888268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.888268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.441471 (E_RNA) where: Base-Base interactions energy: -1478.331 where: short stacking energy: -644.257 Base-Backbone interact. energy: -2.934 local terms energy: -706.175801 where: bonds (distance) C4'-P energy: -124.868 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -155.250 flat angles P-C4'-P energy: -103.584 tors. eta vs tors. theta energy: -188.652 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2102.406366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.406366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.849721 (E_RNA) where: Base-Base interactions energy: -1437.022 where: short stacking energy: -619.920 Base-Backbone interact. energy: -0.256 local terms energy: -673.571129 where: bonds (distance) C4'-P energy: -127.464 bonds (distance) P-C4' energy: -130.459 flat angles C4'-P-C4' energy: -126.267 flat angles P-C4'-P energy: -103.940 tors. eta vs tors. theta energy: -185.440 Dist. restrs. and SS energy: 8.443 (S_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: 323 Temperature: 1.100000 Total energy: -1974.663568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.663568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.580010 (E_RNA) where: Base-Base interactions energy: -1340.887 where: short stacking energy: -594.576 Base-Backbone interact. energy: -3.759 local terms energy: -636.934299 where: bonds (distance) C4'-P energy: -111.635 bonds (distance) P-C4' energy: -117.928 flat angles C4'-P-C4' energy: -143.813 flat angles P-C4'-P energy: -88.015 tors. eta vs tors. theta energy: -175.543 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1785.773346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.773346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.311176 (E_RNA) where: Base-Base interactions energy: -1161.257 where: short stacking energy: -496.661 Base-Backbone interact. energy: -4.507 local terms energy: -622.547769 where: bonds (distance) C4'-P energy: -109.593 bonds (distance) P-C4' energy: -125.324 flat angles C4'-P-C4' energy: -148.007 flat angles P-C4'-P energy: -94.871 tors. eta vs tors. theta energy: -144.752 Dist. restrs. and SS energy: 2.538 (S_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: 323 Temperature: 1.200000 Total energy: -1635.734199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.734199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.141100 (E_RNA) where: Base-Base interactions energy: -1052.336 where: short stacking energy: -473.889 Base-Backbone interact. energy: -2.516 local terms energy: -586.288810 where: bonds (distance) C4'-P energy: -112.280 bonds (distance) P-C4' energy: -120.660 flat angles C4'-P-C4' energy: -134.141 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -130.207 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1503.849437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.849437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.808583 (E_RNA) where: Base-Base interactions energy: -981.672 where: short stacking energy: -415.901 Base-Backbone interact. energy: -2.539 local terms energy: -525.597698 where: bonds (distance) C4'-P energy: -112.734 bonds (distance) P-C4' energy: -128.900 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -58.274 tors. eta vs tors. theta energy: -115.991 Dist. restrs. and SS energy: 5.959 (S_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: 323 Temperature: 1.300000 Total energy: -1425.734754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.734754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.256687 (E_RNA) where: Base-Base interactions energy: -913.294 where: short stacking energy: -386.047 Base-Backbone interact. energy: -7.466 local terms energy: -507.496218 where: bonds (distance) C4'-P energy: -116.659 bonds (distance) P-C4' energy: -125.854 flat angles C4'-P-C4' energy: -107.501 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -94.473 Dist. restrs. and SS energy: 2.522 (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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1301.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.270017 (E_RNA) where: Base-Base interactions energy: -841.672 where: short stacking energy: -360.355 Base-Backbone interact. energy: 6.828 local terms energy: -477.426508 where: bonds (distance) C4'-P energy: -86.443 bonds (distance) P-C4' energy: -118.560 flat angles C4'-P-C4' energy: -114.519 flat angles P-C4'-P energy: -63.130 tors. eta vs tors. theta energy: -94.774 Dist. restrs. and SS energy: 10.456 (S_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: 324 Temperature: 0.900000 Total energy: -2425.053676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.525513 (E_RNA) where: Base-Base interactions energy: -1654.399 where: short stacking energy: -750.096 Base-Backbone interact. energy: -2.981 local terms energy: -777.145370 where: bonds (distance) C4'-P energy: -134.632 bonds (distance) P-C4' energy: -141.758 flat angles C4'-P-C4' energy: -169.352 flat angles P-C4'-P energy: -99.945 tors. eta vs tors. theta energy: -231.457 Dist. restrs. and SS energy: 9.472 (S_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: 324 Temperature: 0.950000 Total energy: -2329.281891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.281891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.496401 (E_RNA) where: Base-Base interactions energy: -1582.202 where: short stacking energy: -661.979 Base-Backbone interact. energy: -6.492 local terms energy: -749.802165 where: bonds (distance) C4'-P energy: -145.680 bonds (distance) P-C4' energy: -137.212 flat angles C4'-P-C4' energy: -147.522 flat angles P-C4'-P energy: -106.868 tors. eta vs tors. theta energy: -212.520 Dist. restrs. and SS energy: 9.215 (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: 324 Temperature: 1.000000 Total energy: -2181.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.862225 (E_RNA) where: Base-Base interactions energy: -1486.196 where: short stacking energy: -615.197 Base-Backbone interact. energy: -4.226 local terms energy: -695.440063 where: bonds (distance) C4'-P energy: -129.461 bonds (distance) P-C4' energy: -132.988 flat angles C4'-P-C4' energy: -139.709 flat angles P-C4'-P energy: -109.166 tors. eta vs tors. theta energy: -184.116 Dist. restrs. and SS energy: 4.055 (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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2089.849556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.849556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.892102 (E_RNA) where: Base-Base interactions energy: -1409.052 where: short stacking energy: -606.912 Base-Backbone interact. energy: 2.190 local terms energy: -691.030243 where: bonds (distance) C4'-P energy: -136.689 bonds (distance) P-C4' energy: -130.558 flat angles C4'-P-C4' energy: -145.561 flat angles P-C4'-P energy: -95.344 tors. eta vs tors. theta energy: -182.879 Dist. restrs. and SS energy: 8.043 (S_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: 324 Temperature: 1.100000 Total energy: -1988.657374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.657374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.458093 (E_RNA) where: Base-Base interactions energy: -1341.395 where: short stacking energy: -596.403 Base-Backbone interact. energy: -3.087 local terms energy: -647.976028 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -123.089 flat angles C4'-P-C4' energy: -150.740 flat angles P-C4'-P energy: -104.997 tors. eta vs tors. theta energy: -167.849 Dist. restrs. and SS energy: 3.801 (S_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: 324 Temperature: 1.150000 Total energy: -1791.236480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.236480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.954363 (E_RNA) where: Base-Base interactions energy: -1190.092 where: short stacking energy: -502.111 Base-Backbone interact. energy: -2.349 local terms energy: -601.513198 where: bonds (distance) C4'-P energy: -117.777 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -129.263 flat angles P-C4'-P energy: -86.943 tors. eta vs tors. theta energy: -138.451 Dist. restrs. and SS energy: 2.718 (S_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: 324 Temperature: 1.200000 Total energy: -1585.185456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.185456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.105318 (E_RNA) where: Base-Base interactions energy: -1047.933 where: short stacking energy: -466.324 Base-Backbone interact. energy: 4.432 local terms energy: -543.604036 where: bonds (distance) C4'-P energy: -118.357 bonds (distance) P-C4' energy: -121.474 flat angles C4'-P-C4' energy: -130.706 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -105.030 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1467.458371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.458371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.108986 (E_RNA) where: Base-Base interactions energy: -948.810 where: short stacking energy: -432.555 Base-Backbone interact. energy: 7.745 local terms energy: -529.043603 where: bonds (distance) C4'-P energy: -98.669 bonds (distance) P-C4' energy: -130.661 flat angles C4'-P-C4' energy: -120.706 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -106.990 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1466.182459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.182459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.252146 (E_RNA) where: Base-Base interactions energy: -974.388 where: short stacking energy: -366.132 Base-Backbone interact. energy: -0.219 local terms energy: -497.645088 where: bonds (distance) C4'-P energy: -107.091 bonds (distance) P-C4' energy: -120.614 flat angles C4'-P-C4' energy: -119.863 flat angles P-C4'-P energy: -84.713 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 6.070 (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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1310.164210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.164210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.791821 (E_RNA) where: Base-Base interactions energy: -873.931 where: short stacking energy: -337.410 Base-Backbone interact. energy: 5.490 local terms energy: -451.350694 where: bonds (distance) C4'-P energy: -100.172 bonds (distance) P-C4' energy: -106.939 flat angles C4'-P-C4' energy: -106.718 flat angles P-C4'-P energy: -67.185 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 9.628 (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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2428.478981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.478981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.651261 (E_RNA) where: Base-Base interactions energy: -1656.123 where: short stacking energy: -721.196 Base-Backbone interact. energy: -4.636 local terms energy: -779.891663 where: bonds (distance) C4'-P energy: -129.939 bonds (distance) P-C4' energy: -131.722 flat angles C4'-P-C4' energy: -165.346 flat angles P-C4'-P energy: -117.678 tors. eta vs tors. theta energy: -235.207 Dist. restrs. and SS energy: 12.172 (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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2338.173317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.173317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.346510 (E_RNA) where: Base-Base interactions energy: -1602.977 where: short stacking energy: -686.600 Base-Backbone interact. energy: -2.407 local terms energy: -739.961861 where: bonds (distance) C4'-P energy: -132.466 bonds (distance) P-C4' energy: -132.462 flat angles C4'-P-C4' energy: -159.869 flat angles P-C4'-P energy: -105.127 tors. eta vs tors. theta energy: -210.037 Dist. restrs. and SS energy: 7.173 (S_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: 325 Temperature: 1.000000 Total energy: -2183.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.034113 (E_RNA) where: Base-Base interactions energy: -1485.663 where: short stacking energy: -642.020 Base-Backbone interact. energy: -3.213 local terms energy: -699.157886 where: bonds (distance) C4'-P energy: -125.418 bonds (distance) P-C4' energy: -117.574 flat angles C4'-P-C4' energy: -160.842 flat angles P-C4'-P energy: -98.569 tors. eta vs tors. theta energy: -196.755 Dist. restrs. and SS energy: 4.250 (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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2120.688682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.688682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.685229 (E_RNA) where: Base-Base interactions energy: -1444.460 where: short stacking energy: -593.430 Base-Backbone interact. energy: -4.172 local terms energy: -676.053227 where: bonds (distance) C4'-P energy: -126.486 bonds (distance) P-C4' energy: -119.939 flat angles C4'-P-C4' energy: -149.885 flat angles P-C4'-P energy: -95.191 tors. eta vs tors. theta energy: -184.551 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2009.995856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.995856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.788290 (E_RNA) where: Base-Base interactions energy: -1337.854 where: short stacking energy: -598.027 Base-Backbone interact. energy: -2.411 local terms energy: -674.523579 where: bonds (distance) C4'-P energy: -132.033 bonds (distance) P-C4' energy: -123.856 flat angles C4'-P-C4' energy: -152.884 flat angles P-C4'-P energy: -79.079 tors. eta vs tors. theta energy: -186.671 Dist. restrs. and SS energy: 4.792 (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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1750.285556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.285556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.024821 (E_RNA) where: Base-Base interactions energy: -1151.016 where: short stacking energy: -489.063 Base-Backbone interact. energy: -1.527 local terms energy: -600.481705 where: bonds (distance) C4'-P energy: -135.549 bonds (distance) P-C4' energy: -116.439 flat angles C4'-P-C4' energy: -135.782 flat angles P-C4'-P energy: -82.032 tors. eta vs tors. theta energy: -130.679 Dist. restrs. and SS energy: 2.739 (S_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: 325 Temperature: 1.200000 Total energy: -1574.845461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.845461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.425484 (E_RNA) where: Base-Base interactions energy: -1021.557 where: short stacking energy: -440.151 Base-Backbone interact. energy: -2.076 local terms energy: -553.791596 where: bonds (distance) C4'-P energy: -99.023 bonds (distance) P-C4' energy: -128.191 flat angles C4'-P-C4' energy: -125.917 flat angles P-C4'-P energy: -86.455 tors. eta vs tors. theta energy: -114.205 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1507.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.065401 (E_RNA) where: Base-Base interactions energy: -1005.216 where: short stacking energy: -441.677 Base-Backbone interact. energy: -0.868 local terms energy: -504.981673 where: bonds (distance) C4'-P energy: -107.963 bonds (distance) P-C4' energy: -110.028 flat angles C4'-P-C4' energy: -112.363 flat angles P-C4'-P energy: -76.427 tors. eta vs tors. theta energy: -98.201 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1465.887673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.887673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.321649 (E_RNA) where: Base-Base interactions energy: -966.629 where: short stacking energy: -413.982 Base-Backbone interact. energy: -2.433 local terms energy: -502.259520 where: bonds (distance) C4'-P energy: -117.608 bonds (distance) P-C4' energy: -101.249 flat angles C4'-P-C4' energy: -118.614 flat angles P-C4'-P energy: -76.746 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: 5.434 (S_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: 325 Temperature: 1.350000 Total energy: -1316.112232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.112232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.200832 (E_RNA) where: Base-Base interactions energy: -847.725 where: short stacking energy: -349.687 Base-Backbone interact. energy: 1.985 local terms energy: -483.461143 where: bonds (distance) C4'-P energy: -107.414 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -105.792 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -92.489 Dist. restrs. and SS energy: 13.089 (S_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: 326 Temperature: 0.900000 Total energy: -2429.699538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.699538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.275162 (E_RNA) where: Base-Base interactions energy: -1653.967 where: short stacking energy: -722.843 Base-Backbone interact. energy: -0.632 local terms energy: -784.676212 where: bonds (distance) C4'-P energy: -142.836 bonds (distance) P-C4' energy: -143.393 flat angles C4'-P-C4' energy: -165.398 flat angles P-C4'-P energy: -102.245 tors. eta vs tors. theta energy: -230.804 Dist. restrs. and SS energy: 9.576 (S_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: 326 Temperature: 0.950000 Total energy: -2360.782053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.782053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.882556 (E_RNA) where: Base-Base interactions energy: -1633.278 where: short stacking energy: -675.799 Base-Backbone interact. energy: -4.848 local terms energy: -727.756276 where: bonds (distance) C4'-P energy: -140.134 bonds (distance) P-C4' energy: -131.093 flat angles C4'-P-C4' energy: -146.835 flat angles P-C4'-P energy: -98.541 tors. eta vs tors. theta energy: -211.154 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2175.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.629625 (E_RNA) where: Base-Base interactions energy: -1496.677 where: short stacking energy: -650.743 Base-Backbone interact. energy: -1.318 local terms energy: -682.635208 where: bonds (distance) C4'-P energy: -124.016 bonds (distance) P-C4' energy: -121.902 flat angles C4'-P-C4' energy: -134.990 flat angles P-C4'-P energy: -105.411 tors. eta vs tors. theta energy: -196.316 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2104.804205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.804205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.093175 (E_RNA) where: Base-Base interactions energy: -1419.429 where: short stacking energy: -608.340 Base-Backbone interact. energy: -4.498 local terms energy: -685.165758 where: bonds (distance) C4'-P energy: -123.191 bonds (distance) P-C4' energy: -147.498 flat angles C4'-P-C4' energy: -139.406 flat angles P-C4'-P energy: -97.858 tors. eta vs tors. theta energy: -177.213 Dist. restrs. and SS energy: 4.289 (S_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: 326 Temperature: 1.100000 Total energy: -1988.990524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.990524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.332203 (E_RNA) where: Base-Base interactions energy: -1338.967 where: short stacking energy: -596.431 Base-Backbone interact. energy: -0.672 local terms energy: -651.693271 where: bonds (distance) C4'-P energy: -117.165 bonds (distance) P-C4' energy: -132.445 flat angles C4'-P-C4' energy: -127.278 flat angles P-C4'-P energy: -97.405 tors. eta vs tors. theta energy: -177.399 Dist. restrs. and SS energy: 2.342 (S_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: 326 Temperature: 1.150000 Total energy: -1709.068996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.068996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.704242 (E_RNA) where: Base-Base interactions energy: -1114.482 where: short stacking energy: -483.300 Base-Backbone interact. energy: -0.664 local terms energy: -596.558758 where: bonds (distance) C4'-P energy: -113.789 bonds (distance) P-C4' energy: -125.099 flat angles C4'-P-C4' energy: -126.630 flat angles P-C4'-P energy: -95.817 tors. eta vs tors. theta energy: -135.223 Dist. restrs. and SS energy: 2.635 (S_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: 326 Temperature: 1.200000 Total energy: -1598.214868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.214868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.864478 (E_RNA) where: Base-Base interactions energy: -1031.417 where: short stacking energy: -451.901 Base-Backbone interact. energy: 2.846 local terms energy: -572.294191 where: bonds (distance) C4'-P energy: -110.934 bonds (distance) P-C4' energy: -126.146 flat angles C4'-P-C4' energy: -136.506 flat angles P-C4'-P energy: -79.812 tors. eta vs tors. theta energy: -118.896 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1524.164762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.164762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.587790 (E_RNA) where: Base-Base interactions energy: -1017.101 where: short stacking energy: -441.288 Base-Backbone interact. energy: -0.992 local terms energy: -508.495280 where: bonds (distance) C4'-P energy: -103.550 bonds (distance) P-C4' energy: -104.932 flat angles C4'-P-C4' energy: -117.805 flat angles P-C4'-P energy: -81.037 tors. eta vs tors. theta energy: -101.170 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1478.992500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.992500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.329867 (E_RNA) where: Base-Base interactions energy: -955.676 where: short stacking energy: -417.299 Base-Backbone interact. energy: 0.467 local terms energy: -536.121064 where: bonds (distance) C4'-P energy: -116.117 bonds (distance) P-C4' energy: -117.117 flat angles C4'-P-C4' energy: -108.700 flat angles P-C4'-P energy: -82.086 tors. eta vs tors. theta energy: -112.100 Dist. restrs. and SS energy: 12.337 (S_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: 326 Temperature: 1.350000 Total energy: -1225.789539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.789539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.873441 (E_RNA) where: Base-Base interactions energy: -788.672 where: short stacking energy: -329.772 Base-Backbone interact. energy: -2.385 local terms energy: -448.816592 where: bonds (distance) C4'-P energy: -111.912 bonds (distance) P-C4' energy: -109.776 flat angles C4'-P-C4' energy: -108.039 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -61.923 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2412.524812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.524812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.053732 (E_RNA) where: Base-Base interactions energy: -1679.663 where: short stacking energy: -714.390 Base-Backbone interact. energy: -1.302 local terms energy: -741.089116 where: bonds (distance) C4'-P energy: -125.229 bonds (distance) P-C4' energy: -132.141 flat angles C4'-P-C4' energy: -159.646 flat angles P-C4'-P energy: -98.461 tors. eta vs tors. theta energy: -225.613 Dist. restrs. and SS energy: 9.529 (S_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: 327 Temperature: 0.950000 Total energy: -2350.565288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.565288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.876674 (E_RNA) where: Base-Base interactions energy: -1610.110 where: short stacking energy: -663.106 Base-Backbone interact. energy: -8.108 local terms energy: -741.658031 where: bonds (distance) C4'-P energy: -143.323 bonds (distance) P-C4' energy: -135.158 flat angles C4'-P-C4' energy: -152.654 flat angles P-C4'-P energy: -106.868 tors. eta vs tors. theta energy: -203.655 Dist. restrs. and SS energy: 9.311 (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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2195.120546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.120546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.170531 (E_RNA) where: Base-Base interactions energy: -1493.069 where: short stacking energy: -650.634 Base-Backbone interact. energy: -3.328 local terms energy: -702.773678 where: bonds (distance) C4'-P energy: -133.498 bonds (distance) P-C4' energy: -123.970 flat angles C4'-P-C4' energy: -151.376 flat angles P-C4'-P energy: -97.190 tors. eta vs tors. theta energy: -196.740 Dist. restrs. and SS energy: 4.050 (S_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: 327 Temperature: 1.050000 Total energy: -2146.247631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.247631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.077001 (E_RNA) where: Base-Base interactions energy: -1424.615 where: short stacking energy: -599.424 Base-Backbone interact. energy: -2.810 local terms energy: -722.652440 where: bonds (distance) C4'-P energy: -130.139 bonds (distance) P-C4' energy: -140.753 flat angles C4'-P-C4' energy: -145.673 flat angles P-C4'-P energy: -113.640 tors. eta vs tors. theta energy: -192.447 Dist. restrs. and SS energy: 3.829 (S_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: 327 Temperature: 1.100000 Total energy: -2043.116262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.116262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.574719 (E_RNA) where: Base-Base interactions energy: -1349.495 where: short stacking energy: -614.555 Base-Backbone interact. energy: -1.670 local terms energy: -695.410394 where: bonds (distance) C4'-P energy: -117.582 bonds (distance) P-C4' energy: -125.224 flat angles C4'-P-C4' energy: -156.833 flat angles P-C4'-P energy: -103.122 tors. eta vs tors. theta energy: -192.648 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1752.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.005114 (E_RNA) where: Base-Base interactions energy: -1147.814 where: short stacking energy: -494.516 Base-Backbone interact. energy: -2.665 local terms energy: -603.526367 where: bonds (distance) C4'-P energy: -133.331 bonds (distance) P-C4' energy: -123.290 flat angles C4'-P-C4' energy: -127.543 flat angles P-C4'-P energy: -77.107 tors. eta vs tors. theta energy: -142.256 Dist. restrs. and SS energy: 1.151 (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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1582.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.133870 (E_RNA) where: Base-Base interactions energy: -1039.674 where: short stacking energy: -455.879 Base-Backbone interact. energy: 8.989 local terms energy: -553.448311 where: bonds (distance) C4'-P energy: -111.576 bonds (distance) P-C4' energy: -125.092 flat angles C4'-P-C4' energy: -131.841 flat angles P-C4'-P energy: -81.927 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: 1.842 (S_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: 327 Temperature: 1.250000 Total energy: -1482.242267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.242267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.272515 (E_RNA) where: Base-Base interactions energy: -965.690 where: short stacking energy: -421.351 Base-Backbone interact. energy: 0.769 local terms energy: -523.351692 where: bonds (distance) C4'-P energy: -104.485 bonds (distance) P-C4' energy: -126.023 flat angles C4'-P-C4' energy: -116.652 flat angles P-C4'-P energy: -85.458 tors. eta vs tors. theta energy: -90.734 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1436.290566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.290566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.099723 (E_RNA) where: Base-Base interactions energy: -942.354 where: short stacking energy: -416.514 Base-Backbone interact. energy: -0.561 local terms energy: -496.184320 where: bonds (distance) C4'-P energy: -106.332 bonds (distance) P-C4' energy: -119.142 flat angles C4'-P-C4' energy: -107.175 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -110.229 Dist. restrs. and SS energy: 2.809 (S_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: 327 Temperature: 1.350000 Total energy: -1252.518226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.518226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.006213 (E_RNA) where: Base-Base interactions energy: -851.468 where: short stacking energy: -346.909 Base-Backbone interact. energy: 1.017 local terms energy: -423.555154 where: bonds (distance) C4'-P energy: -71.661 bonds (distance) P-C4' energy: -119.374 flat angles C4'-P-C4' energy: -105.862 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 21.488 (S_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: 328 Temperature: 0.900000 Total energy: -2428.673151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.673151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.038636 (E_RNA) where: Base-Base interactions energy: -1676.067 where: short stacking energy: -724.285 Base-Backbone interact. energy: -2.609 local terms energy: -758.362501 where: bonds (distance) C4'-P energy: -121.746 bonds (distance) P-C4' energy: -133.587 flat angles C4'-P-C4' energy: -153.096 flat angles P-C4'-P energy: -111.588 tors. eta vs tors. theta energy: -238.346 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2354.867287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.867287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.212281 (E_RNA) where: Base-Base interactions energy: -1619.032 where: short stacking energy: -684.661 Base-Backbone interact. energy: -8.583 local terms energy: -735.597616 where: bonds (distance) C4'-P energy: -146.060 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -146.362 flat angles P-C4'-P energy: -94.944 tors. eta vs tors. theta energy: -213.553 Dist. restrs. and SS energy: 8.345 (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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2230.111377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.111377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.325039 (E_RNA) where: Base-Base interactions energy: -1524.881 where: short stacking energy: -662.741 Base-Backbone interact. energy: -4.516 local terms energy: -703.928038 where: bonds (distance) C4'-P energy: -130.509 bonds (distance) P-C4' energy: -114.338 flat angles C4'-P-C4' energy: -149.304 flat angles P-C4'-P energy: -106.159 tors. eta vs tors. theta energy: -203.619 Dist. restrs. and SS energy: 3.214 (S_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: 328 Temperature: 1.050000 Total energy: -2117.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.195556 (E_RNA) where: Base-Base interactions energy: -1441.924 where: short stacking energy: -618.752 Base-Backbone interact. energy: 4.610 local terms energy: -685.881335 where: bonds (distance) C4'-P energy: -126.983 bonds (distance) P-C4' energy: -126.270 flat angles C4'-P-C4' energy: -145.841 flat angles P-C4'-P energy: -107.257 tors. eta vs tors. theta energy: -179.531 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2009.485244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.485244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.828024 (E_RNA) where: Base-Base interactions energy: -1320.350 where: short stacking energy: -600.379 Base-Backbone interact. energy: 1.404 local terms energy: -693.881968 where: bonds (distance) C4'-P energy: -130.577 bonds (distance) P-C4' energy: -136.664 flat angles C4'-P-C4' energy: -134.622 flat angles P-C4'-P energy: -90.381 tors. eta vs tors. theta energy: -201.637 Dist. restrs. and SS energy: 3.343 (S_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: 328 Temperature: 1.150000 Total energy: -1777.147767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.147767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.694714 (E_RNA) where: Base-Base interactions energy: -1173.575 where: short stacking energy: -487.116 Base-Backbone interact. energy: 1.146 local terms energy: -606.266000 where: bonds (distance) C4'-P energy: -127.191 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -129.885 flat angles P-C4'-P energy: -88.978 tors. eta vs tors. theta energy: -125.533 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: 328 Temperature: 1.200000 Total energy: -1636.350215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.350215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.655801 (E_RNA) where: Base-Base interactions energy: -1070.700 where: short stacking energy: -445.139 Base-Backbone interact. energy: -0.323 local terms energy: -569.632006 where: bonds (distance) C4'-P energy: -131.075 bonds (distance) P-C4' energy: -123.291 flat angles C4'-P-C4' energy: -130.662 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -116.099 Dist. restrs. and SS energy: 4.306 (S_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: 328 Temperature: 1.250000 Total energy: -1529.623851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.623851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.180082 (E_RNA) where: Base-Base interactions energy: -1011.089 where: short stacking energy: -441.720 Base-Backbone interact. energy: -0.530 local terms energy: -521.561103 where: bonds (distance) C4'-P energy: -104.396 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -129.392 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -113.354 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1484.108702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.108702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.752702 (E_RNA) where: Base-Base interactions energy: -953.118 where: short stacking energy: -407.060 Base-Backbone interact. energy: -0.313 local terms energy: -536.321705 where: bonds (distance) C4'-P energy: -120.304 bonds (distance) P-C4' energy: -121.803 flat angles C4'-P-C4' energy: -100.282 flat angles P-C4'-P energy: -89.445 tors. eta vs tors. theta energy: -104.487 Dist. restrs. and SS energy: 5.644 (S_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: 328 Temperature: 1.350000 Total energy: -1229.115659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.115659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.808197 (E_RNA) where: Base-Base interactions energy: -788.229 where: short stacking energy: -300.391 Base-Backbone interact. energy: -0.992 local terms energy: -467.587436 where: bonds (distance) C4'-P energy: -115.062 bonds (distance) P-C4' energy: -135.738 flat angles C4'-P-C4' energy: -113.500 flat angles P-C4'-P energy: -63.131 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 27.693 (S_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: 329 Temperature: 0.900000 Total energy: -2435.789795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.789795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.024824 (E_RNA) where: Base-Base interactions energy: -1668.918 where: short stacking energy: -729.136 Base-Backbone interact. energy: -4.082 local terms energy: -777.024651 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -135.616 flat angles C4'-P-C4' energy: -158.824 flat angles P-C4'-P energy: -117.464 tors. eta vs tors. theta energy: -237.431 Dist. restrs. and SS energy: 14.235 (S_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: 329 Temperature: 0.950000 Total energy: -2352.682949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.682949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.417953 (E_RNA) where: Base-Base interactions energy: -1607.188 where: short stacking energy: -662.794 Base-Backbone interact. energy: -9.505 local terms energy: -744.725669 where: bonds (distance) C4'-P energy: -131.502 bonds (distance) P-C4' energy: -128.313 flat angles C4'-P-C4' energy: -157.697 flat angles P-C4'-P energy: -107.733 tors. eta vs tors. theta energy: -219.481 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2227.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.831171 (E_RNA) where: Base-Base interactions energy: -1504.866 where: short stacking energy: -635.481 Base-Backbone interact. energy: -5.928 local terms energy: -721.036924 where: bonds (distance) C4'-P energy: -141.012 bonds (distance) P-C4' energy: -123.709 flat angles C4'-P-C4' energy: -158.207 flat angles P-C4'-P energy: -102.895 tors. eta vs tors. theta energy: -195.214 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: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2135.195938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.195938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.493889 (E_RNA) where: Base-Base interactions energy: -1451.565 where: short stacking energy: -603.486 Base-Backbone interact. energy: -1.986 local terms energy: -685.942846 where: bonds (distance) C4'-P energy: -122.386 bonds (distance) P-C4' energy: -144.347 flat angles C4'-P-C4' energy: -146.507 flat angles P-C4'-P energy: -105.701 tors. eta vs tors. theta energy: -167.002 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1987.597280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.597280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.895894 (E_RNA) where: Base-Base interactions energy: -1295.920 where: short stacking energy: -573.031 Base-Backbone interact. energy: -0.772 local terms energy: -693.204101 where: bonds (distance) C4'-P energy: -131.964 bonds (distance) P-C4' energy: -137.747 flat angles C4'-P-C4' energy: -151.245 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -176.720 Dist. restrs. and SS energy: 2.299 (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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1758.889056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.889056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.156193 (E_RNA) where: Base-Base interactions energy: -1149.031 where: short stacking energy: -469.179 Base-Backbone interact. energy: -2.859 local terms energy: -608.266392 where: bonds (distance) C4'-P energy: -113.263 bonds (distance) P-C4' energy: -125.323 flat angles C4'-P-C4' energy: -147.410 flat angles P-C4'-P energy: -80.094 tors. eta vs tors. theta energy: -142.177 Dist. restrs. and SS energy: 1.267 (S_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: -1586.241095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.241095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.194056 (E_RNA) where: Base-Base interactions energy: -1056.695 where: short stacking energy: -427.898 Base-Backbone interact. energy: 7.453 local terms energy: -540.952421 where: bonds (distance) C4'-P energy: -107.955 bonds (distance) P-C4' energy: -110.779 flat angles C4'-P-C4' energy: -115.698 flat angles P-C4'-P energy: -89.932 tors. eta vs tors. theta energy: -116.588 Dist. restrs. and SS energy: 3.953 (S_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: 329 Temperature: 1.250000 Total energy: -1514.377740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.377740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.918859 (E_RNA) where: Base-Base interactions energy: -963.974 where: short stacking energy: -406.140 Base-Backbone interact. energy: -0.570 local terms energy: -552.374985 where: bonds (distance) C4'-P energy: -124.993 bonds (distance) P-C4' energy: -126.059 flat angles C4'-P-C4' energy: -118.578 flat angles P-C4'-P energy: -72.341 tors. eta vs tors. theta energy: -110.404 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1434.748733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.748733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.666810 (E_RNA) where: Base-Base interactions energy: -925.464 where: short stacking energy: -414.110 Base-Backbone interact. energy: -3.183 local terms energy: -515.019236 where: bonds (distance) C4'-P energy: -107.886 bonds (distance) P-C4' energy: -112.186 flat angles C4'-P-C4' energy: -128.940 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: 8.918 (S_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: 329 Temperature: 1.350000 Total energy: -1271.722181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.722181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.137472 (E_RNA) where: Base-Base interactions energy: -825.795 where: short stacking energy: -358.598 Base-Backbone interact. energy: -1.557 local terms energy: -450.786328 where: bonds (distance) C4'-P energy: -103.118 bonds (distance) P-C4' energy: -126.397 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -54.868 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: 6.415 (S_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: 330 Temperature: 0.900000 Total energy: -2434.625366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.312667 (E_RNA) where: Base-Base interactions energy: -1646.816 where: short stacking energy: -723.267 Base-Backbone interact. energy: -2.160 local terms energy: -796.336555 where: bonds (distance) C4'-P energy: -140.394 bonds (distance) P-C4' energy: -142.777 flat angles C4'-P-C4' energy: -157.705 flat angles P-C4'-P energy: -121.014 tors. eta vs tors. theta energy: -234.447 Dist. restrs. and SS energy: 10.687 (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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2343.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.658392 (E_RNA) where: Base-Base interactions energy: -1610.366 where: short stacking energy: -681.030 Base-Backbone interact. energy: -3.695 local terms energy: -737.597576 where: bonds (distance) C4'-P energy: -125.407 bonds (distance) P-C4' energy: -135.085 flat angles C4'-P-C4' energy: -160.104 flat angles P-C4'-P energy: -97.485 tors. eta vs tors. theta energy: -219.516 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: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2185.092389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.092389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.248428 (E_RNA) where: Base-Base interactions energy: -1489.361 where: short stacking energy: -650.299 Base-Backbone interact. energy: 3.419 local terms energy: -703.306912 where: bonds (distance) C4'-P energy: -123.019 bonds (distance) P-C4' energy: -134.699 flat angles C4'-P-C4' energy: -161.461 flat angles P-C4'-P energy: -89.938 tors. eta vs tors. theta energy: -194.189 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2073.040926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.040926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.882845 (E_RNA) where: Base-Base interactions energy: -1419.788 where: short stacking energy: -592.692 Base-Backbone interact. energy: -0.520 local terms energy: -656.574454 where: bonds (distance) C4'-P energy: -127.215 bonds (distance) P-C4' energy: -136.404 flat angles C4'-P-C4' energy: -135.453 flat angles P-C4'-P energy: -79.717 tors. eta vs tors. theta energy: -177.786 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1966.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.551346 (E_RNA) where: Base-Base interactions energy: -1308.024 where: short stacking energy: -583.756 Base-Backbone interact. energy: 1.376 local terms energy: -664.903355 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -124.980 flat angles C4'-P-C4' energy: -146.768 flat angles P-C4'-P energy: -96.263 tors. eta vs tors. theta energy: -170.285 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1770.750865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.750865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.085714 (E_RNA) where: Base-Base interactions energy: -1161.865 where: short stacking energy: -519.892 Base-Backbone interact. energy: 1.134 local terms energy: -612.354309 where: bonds (distance) C4'-P energy: -123.479 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -128.897 flat angles P-C4'-P energy: -76.445 tors. eta vs tors. theta energy: -161.921 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1556.113282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.113282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.476625 (E_RNA) where: Base-Base interactions energy: -1029.759 where: short stacking energy: -418.863 Base-Backbone interact. energy: -3.497 local terms energy: -527.219791 where: bonds (distance) C4'-P energy: -122.729 bonds (distance) P-C4' energy: -102.622 flat angles C4'-P-C4' energy: -125.538 flat angles P-C4'-P energy: -82.065 tors. eta vs tors. theta energy: -94.266 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1437.020219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.020219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.703506 (E_RNA) where: Base-Base interactions energy: -914.134 where: short stacking energy: -390.350 Base-Backbone interact. energy: -0.515 local terms energy: -526.055403 where: bonds (distance) C4'-P energy: -121.957 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -98.173 flat angles P-C4'-P energy: -91.467 tors. eta vs tors. theta energy: -94.608 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1451.938642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.938642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.784605 (E_RNA) where: Base-Base interactions energy: -942.764 where: short stacking energy: -405.078 Base-Backbone interact. energy: 1.917 local terms energy: -516.937255 where: bonds (distance) C4'-P energy: -98.628 bonds (distance) P-C4' energy: -111.676 flat angles C4'-P-C4' energy: -137.098 flat angles P-C4'-P energy: -77.376 tors. eta vs tors. theta energy: -92.160 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1254.165796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.165796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.502815 (E_RNA) where: Base-Base interactions energy: -798.032 where: short stacking energy: -308.027 Base-Backbone interact. energy: 0.991 local terms energy: -459.461591 where: bonds (distance) C4'-P energy: -95.161 bonds (distance) P-C4' energy: -126.593 flat angles C4'-P-C4' energy: -103.556 flat angles P-C4'-P energy: -76.375 tors. eta vs tors. theta energy: -57.776 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2395.972024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.972024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.485031 (E_RNA) where: Base-Base interactions energy: -1634.477 where: short stacking energy: -717.160 Base-Backbone interact. energy: -1.810 local terms energy: -773.198110 where: bonds (distance) C4'-P energy: -121.573 bonds (distance) P-C4' energy: -144.924 flat angles C4'-P-C4' energy: -165.363 flat angles P-C4'-P energy: -116.345 tors. eta vs tors. theta energy: -224.994 Dist. restrs. and SS energy: 13.513 (S_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: 331 Temperature: 0.950000 Total energy: -2348.129564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.129564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.014734 (E_RNA) where: Base-Base interactions energy: -1635.282 where: short stacking energy: -680.424 Base-Backbone interact. energy: -3.488 local terms energy: -716.244512 where: bonds (distance) C4'-P energy: -144.590 bonds (distance) P-C4' energy: -111.473 flat angles C4'-P-C4' energy: -146.930 flat angles P-C4'-P energy: -91.915 tors. eta vs tors. theta energy: -221.336 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2187.946083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.946083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.886685 (E_RNA) where: Base-Base interactions energy: -1475.101 where: short stacking energy: -629.328 Base-Backbone interact. energy: -3.434 local terms energy: -713.351866 where: bonds (distance) C4'-P energy: -140.770 bonds (distance) P-C4' energy: -131.329 flat angles C4'-P-C4' energy: -146.934 flat angles P-C4'-P energy: -110.447 tors. eta vs tors. theta energy: -183.872 Dist. restrs. and SS energy: 3.941 (S_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: 331 Temperature: 1.050000 Total energy: -2098.709069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.709069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.468482 (E_RNA) where: Base-Base interactions energy: -1436.458 where: short stacking energy: -590.610 Base-Backbone interact. energy: 2.546 local terms energy: -667.556683 where: bonds (distance) C4'-P energy: -116.794 bonds (distance) P-C4' energy: -118.997 flat angles C4'-P-C4' energy: -148.601 flat angles P-C4'-P energy: -101.171 tors. eta vs tors. theta energy: -181.994 Dist. restrs. and SS energy: 2.759 (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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1954.058282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.058282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.709754 (E_RNA) where: Base-Base interactions energy: -1311.151 where: short stacking energy: -572.494 Base-Backbone interact. energy: 0.682 local terms energy: -647.241240 where: bonds (distance) C4'-P energy: -138.500 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -123.951 flat angles P-C4'-P energy: -87.836 tors. eta vs tors. theta energy: -163.944 Dist. restrs. and SS energy: 3.651 (S_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: 331 Temperature: 1.150000 Total energy: -1772.260986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.260986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.859740 (E_RNA) where: Base-Base interactions energy: -1172.991 where: short stacking energy: -533.194 Base-Backbone interact. energy: 3.240 local terms energy: -604.109481 where: bonds (distance) C4'-P energy: -123.479 bonds (distance) P-C4' energy: -122.658 flat angles C4'-P-C4' energy: -141.299 flat angles P-C4'-P energy: -85.406 tors. eta vs tors. theta energy: -131.268 Dist. restrs. and SS energy: 1.599 (S_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: -1564.191096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.191096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.172309 (E_RNA) where: Base-Base interactions energy: -1017.018 where: short stacking energy: -437.253 Base-Backbone interact. energy: -1.380 local terms energy: -554.774580 where: bonds (distance) C4'-P energy: -123.943 bonds (distance) P-C4' energy: -123.386 flat angles C4'-P-C4' energy: -123.509 flat angles P-C4'-P energy: -87.746 tors. eta vs tors. theta energy: -96.190 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1446.351197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.351197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.596022 (E_RNA) where: Base-Base interactions energy: -908.618 where: short stacking energy: -425.249 Base-Backbone interact. energy: -0.958 local terms energy: -554.019925 where: bonds (distance) C4'-P energy: -118.969 bonds (distance) P-C4' energy: -104.340 flat angles C4'-P-C4' energy: -137.002 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1410.725354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.725354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.710869 (E_RNA) where: Base-Base interactions energy: -920.970 where: short stacking energy: -383.467 Base-Backbone interact. energy: -4.430 local terms energy: -492.311123 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -114.495 flat angles C4'-P-C4' energy: -106.644 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: 6.986 (S_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: 331 Temperature: 1.350000 Total energy: -1243.036957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.036957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.758387 (E_RNA) where: Base-Base interactions energy: -824.304 where: short stacking energy: -328.979 Base-Backbone interact. energy: 3.167 local terms energy: -432.621043 where: bonds (distance) C4'-P energy: -105.592 bonds (distance) P-C4' energy: -106.489 flat angles C4'-P-C4' energy: -102.819 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 10.721 (S_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: 332 Temperature: 0.900000 Total energy: -2401.878911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.878911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.181947 (E_RNA) where: Base-Base interactions energy: -1641.805 where: short stacking energy: -732.586 Base-Backbone interact. energy: -2.543 local terms energy: -771.833441 where: bonds (distance) C4'-P energy: -126.973 bonds (distance) P-C4' energy: -140.202 flat angles C4'-P-C4' energy: -161.604 flat angles P-C4'-P energy: -109.846 tors. eta vs tors. theta energy: -233.208 Dist. restrs. and SS energy: 14.303 (S_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: 332 Temperature: 0.950000 Total energy: -2337.870659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.870659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.379038 (E_RNA) where: Base-Base interactions energy: -1603.878 where: short stacking energy: -670.166 Base-Backbone interact. energy: -8.041 local terms energy: -733.459333 where: bonds (distance) C4'-P energy: -125.801 bonds (distance) P-C4' energy: -130.931 flat angles C4'-P-C4' energy: -165.216 flat angles P-C4'-P energy: -106.480 tors. eta vs tors. theta energy: -205.031 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2172.605434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.605434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.197483 (E_RNA) where: Base-Base interactions energy: -1487.027 where: short stacking energy: -610.934 Base-Backbone interact. energy: -1.130 local terms energy: -692.040175 where: bonds (distance) C4'-P energy: -144.482 bonds (distance) P-C4' energy: -119.898 flat angles C4'-P-C4' energy: -148.653 flat angles P-C4'-P energy: -103.826 tors. eta vs tors. theta energy: -175.181 Dist. restrs. and SS energy: 7.592 (S_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: 332 Temperature: 1.050000 Total energy: -2128.350664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.350664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.481695 (E_RNA) where: Base-Base interactions energy: -1418.623 where: short stacking energy: -616.542 Base-Backbone interact. energy: 0.485 local terms energy: -714.343393 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -141.839 flat angles C4'-P-C4' energy: -154.586 flat angles P-C4'-P energy: -108.824 tors. eta vs tors. theta energy: -189.882 Dist. restrs. and SS energy: 4.131 (S_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: 332 Temperature: 1.100000 Total energy: -1950.649886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.649886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.757755 (E_RNA) where: Base-Base interactions energy: -1287.390 where: short stacking energy: -572.256 Base-Backbone interact. energy: -1.004 local terms energy: -667.363798 where: bonds (distance) C4'-P energy: -126.748 bonds (distance) P-C4' energy: -126.931 flat angles C4'-P-C4' energy: -150.879 flat angles P-C4'-P energy: -92.745 tors. eta vs tors. theta energy: -170.060 Dist. restrs. and SS energy: 5.108 (S_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: 332 Temperature: 1.150000 Total energy: -1729.311984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.311984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.266514 (E_RNA) where: Base-Base interactions energy: -1135.360 where: short stacking energy: -496.323 Base-Backbone interact. energy: -0.228 local terms energy: -595.677849 where: bonds (distance) C4'-P energy: -122.862 bonds (distance) P-C4' energy: -121.074 flat angles C4'-P-C4' energy: -138.010 flat angles P-C4'-P energy: -89.624 tors. eta vs tors. theta energy: -124.107 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1578.350687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.350687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.648522 (E_RNA) where: Base-Base interactions energy: -1044.025 where: short stacking energy: -431.753 Base-Backbone interact. energy: -1.999 local terms energy: -536.624802 where: bonds (distance) C4'-P energy: -119.832 bonds (distance) P-C4' energy: -132.109 flat angles C4'-P-C4' energy: -131.762 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -102.029 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1506.593225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.593225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.694896 (E_RNA) where: Base-Base interactions energy: -965.615 where: short stacking energy: -410.610 Base-Backbone interact. energy: 1.021 local terms energy: -547.100662 where: bonds (distance) C4'-P energy: -121.294 bonds (distance) P-C4' energy: -116.813 flat angles C4'-P-C4' energy: -128.554 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -105.791 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1387.091691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.091691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.980656 (E_RNA) where: Base-Base interactions energy: -905.279 where: short stacking energy: -357.745 Base-Backbone interact. energy: -2.534 local terms energy: -484.167401 where: bonds (distance) C4'-P energy: -108.195 bonds (distance) P-C4' energy: -105.614 flat angles C4'-P-C4' energy: -117.128 flat angles P-C4'-P energy: -78.496 tors. eta vs tors. theta energy: -74.735 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1259.584810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.584810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.862151 (E_RNA) where: Base-Base interactions energy: -829.926 where: short stacking energy: -348.862 Base-Backbone interact. energy: 2.251 local terms energy: -443.186553 where: bonds (distance) C4'-P energy: -110.938 bonds (distance) P-C4' energy: -109.486 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -60.767 tors. eta vs tors. theta energy: -73.081 Dist. restrs. and SS energy: 11.277 (S_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: 333 Temperature: 0.900000 Total energy: -2394.387200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.387200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.588472 (E_RNA) where: Base-Base interactions energy: -1628.661 where: short stacking energy: -697.559 Base-Backbone interact. energy: -5.756 local terms energy: -773.171438 where: bonds (distance) C4'-P energy: -143.080 bonds (distance) P-C4' energy: -138.428 flat angles C4'-P-C4' energy: -150.138 flat angles P-C4'-P energy: -108.829 tors. eta vs tors. theta energy: -232.697 Dist. restrs. and SS energy: 13.201 (S_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: 333 Temperature: 0.950000 Total energy: -2328.086466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.086466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.270263 (E_RNA) where: Base-Base interactions energy: -1595.547 where: short stacking energy: -660.416 Base-Backbone interact. energy: -2.581 local terms energy: -738.142978 where: bonds (distance) C4'-P energy: -131.910 bonds (distance) P-C4' energy: -137.203 flat angles C4'-P-C4' energy: -154.373 flat angles P-C4'-P energy: -104.532 tors. eta vs tors. theta energy: -210.125 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2180.985553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.985553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.004790 (E_RNA) where: Base-Base interactions energy: -1498.989 where: short stacking energy: -646.659 Base-Backbone interact. energy: 1.440 local terms energy: -689.455744 where: bonds (distance) C4'-P energy: -132.227 bonds (distance) P-C4' energy: -128.618 flat angles C4'-P-C4' energy: -145.492 flat angles P-C4'-P energy: -99.531 tors. eta vs tors. theta energy: -183.589 Dist. restrs. and SS energy: 6.019 (S_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: 333 Temperature: 1.050000 Total energy: -2103.643780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.643780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.001950 (E_RNA) where: Base-Base interactions energy: -1433.422 where: short stacking energy: -604.707 Base-Backbone interact. energy: 0.982 local terms energy: -674.561418 where: bonds (distance) C4'-P energy: -122.793 bonds (distance) P-C4' energy: -129.755 flat angles C4'-P-C4' energy: -152.448 flat angles P-C4'-P energy: -95.463 tors. eta vs tors. theta energy: -174.103 Dist. restrs. and SS energy: 3.358 (S_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: 333 Temperature: 1.100000 Total energy: -1954.856578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.856578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.372707 (E_RNA) where: Base-Base interactions energy: -1306.071 where: short stacking energy: -571.557 Base-Backbone interact. energy: 2.419 local terms energy: -655.720524 where: bonds (distance) C4'-P energy: -115.265 bonds (distance) P-C4' energy: -127.687 flat angles C4'-P-C4' energy: -139.925 flat angles P-C4'-P energy: -94.828 tors. eta vs tors. theta energy: -178.015 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1748.822554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.822554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.098228 (E_RNA) where: Base-Base interactions energy: -1165.488 where: short stacking energy: -498.032 Base-Backbone interact. energy: -2.023 local terms energy: -583.586733 where: bonds (distance) C4'-P energy: -106.379 bonds (distance) P-C4' energy: -121.299 flat angles C4'-P-C4' energy: -125.877 flat angles P-C4'-P energy: -87.792 tors. eta vs tors. theta energy: -142.240 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1600.386617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.386617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.779025 (E_RNA) where: Base-Base interactions energy: -1068.289 where: short stacking energy: -451.397 Base-Backbone interact. energy: 0.860 local terms energy: -540.349951 where: bonds (distance) C4'-P energy: -94.941 bonds (distance) P-C4' energy: -101.679 flat angles C4'-P-C4' energy: -130.850 flat angles P-C4'-P energy: -82.828 tors. eta vs tors. theta energy: -130.051 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1465.670999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.670999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.988612 (E_RNA) where: Base-Base interactions energy: -924.345 where: short stacking energy: -391.849 Base-Backbone interact. energy: 0.730 local terms energy: -548.373561 where: bonds (distance) C4'-P energy: -119.284 bonds (distance) P-C4' energy: -125.559 flat angles C4'-P-C4' energy: -122.436 flat angles P-C4'-P energy: -70.387 tors. eta vs tors. theta energy: -110.707 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1419.403510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.403510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.185719 (E_RNA) where: Base-Base interactions energy: -911.478 where: short stacking energy: -403.253 Base-Backbone interact. energy: 0.927 local terms energy: -515.634316 where: bonds (distance) C4'-P energy: -99.980 bonds (distance) P-C4' energy: -109.916 flat angles C4'-P-C4' energy: -115.628 flat angles P-C4'-P energy: -77.188 tors. eta vs tors. theta energy: -112.923 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1271.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.765181 (E_RNA) where: Base-Base interactions energy: -838.533 where: short stacking energy: -346.381 Base-Backbone interact. energy: -2.435 local terms energy: -443.797491 where: bonds (distance) C4'-P energy: -121.002 bonds (distance) P-C4' energy: -102.896 flat angles C4'-P-C4' energy: -108.510 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 13.357 (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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2409.592650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.592650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.403150 (E_RNA) where: Base-Base interactions energy: -1655.894 where: short stacking energy: -713.696 Base-Backbone interact. energy: -0.335 local terms energy: -770.173355 where: bonds (distance) C4'-P energy: -143.340 bonds (distance) P-C4' energy: -119.405 flat angles C4'-P-C4' energy: -168.200 flat angles P-C4'-P energy: -110.548 tors. eta vs tors. theta energy: -228.681 Dist. restrs. and SS energy: 16.810 (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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2326.562250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.562250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.846604 (E_RNA) where: Base-Base interactions energy: -1581.991 where: short stacking energy: -683.118 Base-Backbone interact. energy: -3.420 local terms energy: -751.435573 where: bonds (distance) C4'-P energy: -127.620 bonds (distance) P-C4' energy: -158.137 flat angles C4'-P-C4' energy: -153.285 flat angles P-C4'-P energy: -105.113 tors. eta vs tors. theta energy: -207.281 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2189.343134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.343134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.612682 (E_RNA) where: Base-Base interactions energy: -1488.372 where: short stacking energy: -631.204 Base-Backbone interact. energy: -4.055 local terms energy: -701.185222 where: bonds (distance) C4'-P energy: -131.313 bonds (distance) P-C4' energy: -116.755 flat angles C4'-P-C4' energy: -147.783 flat angles P-C4'-P energy: -104.876 tors. eta vs tors. theta energy: -200.459 Dist. restrs. and SS energy: 4.270 (S_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: 334 Temperature: 1.050000 Total energy: -2147.395050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.395050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.558518 (E_RNA) where: Base-Base interactions energy: -1456.610 where: short stacking energy: -644.291 Base-Backbone interact. energy: -5.000 local terms energy: -689.949384 where: bonds (distance) C4'-P energy: -132.272 bonds (distance) P-C4' energy: -134.775 flat angles C4'-P-C4' energy: -146.025 flat angles P-C4'-P energy: -85.898 tors. eta vs tors. theta energy: -190.980 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1986.282293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.282293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.127318 (E_RNA) where: Base-Base interactions energy: -1368.743 where: short stacking energy: -581.361 Base-Backbone interact. energy: 5.805 local terms energy: -633.189465 where: bonds (distance) C4'-P energy: -120.809 bonds (distance) P-C4' energy: -138.552 flat angles C4'-P-C4' energy: -133.660 flat angles P-C4'-P energy: -86.628 tors. eta vs tors. theta energy: -153.540 Dist. restrs. and SS energy: 9.845 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1774.509850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.509850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.352363 (E_RNA) where: Base-Base interactions energy: -1189.581 where: short stacking energy: -521.385 Base-Backbone interact. energy: 0.989 local terms energy: -588.760332 where: bonds (distance) C4'-P energy: -126.779 bonds (distance) P-C4' energy: -121.550 flat angles C4'-P-C4' energy: -127.449 flat angles P-C4'-P energy: -77.882 tors. eta vs tors. theta energy: -135.099 Dist. restrs. and SS energy: 2.843 (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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1593.926213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.926213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.102735 (E_RNA) where: Base-Base interactions energy: -1092.728 where: short stacking energy: -475.668 Base-Backbone interact. energy: -0.245 local terms energy: -515.129039 where: bonds (distance) C4'-P energy: -104.205 bonds (distance) P-C4' energy: -101.165 flat angles C4'-P-C4' energy: -106.491 flat angles P-C4'-P energy: -82.973 tors. eta vs tors. theta energy: -120.295 Dist. restrs. and SS energy: 14.177 (S_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: 334 Temperature: 1.250000 Total energy: -1447.814242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.814242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.878287 (E_RNA) where: Base-Base interactions energy: -922.890 where: short stacking energy: -409.541 Base-Backbone interact. energy: -1.606 local terms energy: -528.382352 where: bonds (distance) C4'-P energy: -123.325 bonds (distance) P-C4' energy: -106.283 flat angles C4'-P-C4' energy: -113.113 flat angles P-C4'-P energy: -81.412 tors. eta vs tors. theta energy: -104.249 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1446.383287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.383287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.675669 (E_RNA) where: Base-Base interactions energy: -965.136 where: short stacking energy: -425.992 Base-Backbone interact. energy: -1.557 local terms energy: -483.982213 where: bonds (distance) C4'-P energy: -89.550 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -107.865 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -114.136 Dist. restrs. and SS energy: 4.292 (S_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: 334 Temperature: 1.350000 Total energy: -1259.954600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.954600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.726224 (E_RNA) where: Base-Base interactions energy: -789.401 where: short stacking energy: -334.079 Base-Backbone interact. energy: -3.945 local terms energy: -474.379635 where: bonds (distance) C4'-P energy: -122.055 bonds (distance) P-C4' energy: -136.146 flat angles C4'-P-C4' energy: -100.486 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 7.772 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2418.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.751899 (E_RNA) where: Base-Base interactions energy: -1644.353 where: short stacking energy: -707.902 Base-Backbone interact. energy: -2.770 local terms energy: -785.628215 where: bonds (distance) C4'-P energy: -132.305 bonds (distance) P-C4' energy: -149.269 flat angles C4'-P-C4' energy: -154.425 flat angles P-C4'-P energy: -121.721 tors. eta vs tors. theta energy: -227.909 Dist. restrs. and SS energy: 14.696 (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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2326.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.477239 (E_RNA) where: Base-Base interactions energy: -1624.352 where: short stacking energy: -650.340 Base-Backbone interact. energy: -6.295 local terms energy: -704.830290 where: bonds (distance) C4'-P energy: -134.016 bonds (distance) P-C4' energy: -121.448 flat angles C4'-P-C4' energy: -147.899 flat angles P-C4'-P energy: -93.506 tors. eta vs tors. theta energy: -207.961 Dist. restrs. and SS energy: 8.856 (S_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: -2186.356894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.356894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.908170 (E_RNA) where: Base-Base interactions energy: -1472.607 where: short stacking energy: -662.218 Base-Backbone interact. energy: -2.569 local terms energy: -715.731911 where: bonds (distance) C4'-P energy: -127.005 bonds (distance) P-C4' energy: -137.112 flat angles C4'-P-C4' energy: -154.361 flat angles P-C4'-P energy: -89.441 tors. eta vs tors. theta energy: -207.813 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2138.808482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.808482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.406824 (E_RNA) where: Base-Base interactions energy: -1470.607 where: short stacking energy: -620.017 Base-Backbone interact. energy: -3.350 local terms energy: -669.449183 where: bonds (distance) C4'-P energy: -103.813 bonds (distance) P-C4' energy: -125.870 flat angles C4'-P-C4' energy: -151.834 flat angles P-C4'-P energy: -99.801 tors. eta vs tors. theta energy: -188.132 Dist. restrs. and SS energy: 4.598 (S_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: 335 Temperature: 1.100000 Total energy: -1991.537482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.537482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.492573 (E_RNA) where: Base-Base interactions energy: -1346.515 where: short stacking energy: -570.851 Base-Backbone interact. energy: 0.149 local terms energy: -656.126225 where: bonds (distance) C4'-P energy: -118.944 bonds (distance) P-C4' energy: -133.589 flat angles C4'-P-C4' energy: -145.358 flat angles P-C4'-P energy: -99.990 tors. eta vs tors. theta energy: -158.245 Dist. restrs. and SS energy: 10.955 (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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1733.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.276633 (E_RNA) where: Base-Base interactions energy: -1154.209 where: short stacking energy: -504.774 Base-Backbone interact. energy: -3.898 local terms energy: -576.169642 where: bonds (distance) C4'-P energy: -112.529 bonds (distance) P-C4' energy: -126.741 flat angles C4'-P-C4' energy: -129.043 flat angles P-C4'-P energy: -80.104 tors. eta vs tors. theta energy: -127.753 Dist. restrs. and SS energy: 0.866 (S_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: 335 Temperature: 1.200000 Total energy: -1571.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.817050 (E_RNA) where: Base-Base interactions energy: -1025.282 where: short stacking energy: -439.897 Base-Backbone interact. energy: -1.703 local terms energy: -555.831984 where: bonds (distance) C4'-P energy: -124.825 bonds (distance) P-C4' energy: -112.241 flat angles C4'-P-C4' energy: -113.605 flat angles P-C4'-P energy: -88.901 tors. eta vs tors. theta energy: -116.260 Dist. restrs. and SS energy: 10.821 (S_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: 335 Temperature: 1.250000 Total energy: -1527.236396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.236396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.834127 (E_RNA) where: Base-Base interactions energy: -1021.239 where: short stacking energy: -447.822 Base-Backbone interact. energy: 2.346 local terms energy: -509.940893 where: bonds (distance) C4'-P energy: -83.974 bonds (distance) P-C4' energy: -124.182 flat angles C4'-P-C4' energy: -114.169 flat angles P-C4'-P energy: -86.680 tors. eta vs tors. theta energy: -100.936 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1378.687018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.687018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.456765 (E_RNA) where: Base-Base interactions energy: -884.747 where: short stacking energy: -411.506 Base-Backbone interact. energy: -1.652 local terms energy: -498.058260 where: bonds (distance) C4'-P energy: -110.733 bonds (distance) P-C4' energy: -114.263 flat angles C4'-P-C4' energy: -111.697 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -101.804 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1280.215942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.215942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.632475 (E_RNA) where: Base-Base interactions energy: -819.236 where: short stacking energy: -367.031 Base-Backbone interact. energy: 6.015 local terms energy: -487.411753 where: bonds (distance) C4'-P energy: -108.957 bonds (distance) P-C4' energy: -124.203 flat angles C4'-P-C4' energy: -118.347 flat angles P-C4'-P energy: -69.385 tors. eta vs tors. theta energy: -66.519 Dist. restrs. and SS energy: 20.417 (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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2368.080724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.080724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.826947 (E_RNA) where: Base-Base interactions energy: -1632.051 where: short stacking energy: -699.969 Base-Backbone interact. energy: 2.148 local terms energy: -751.923764 where: bonds (distance) C4'-P energy: -132.259 bonds (distance) P-C4' energy: -138.149 flat angles C4'-P-C4' energy: -157.794 flat angles P-C4'-P energy: -109.696 tors. eta vs tors. theta energy: -214.025 Dist. restrs. and SS energy: 13.746 (S_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: 336 Temperature: 0.950000 Total energy: -2373.354193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.354193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.388452 (E_RNA) where: Base-Base interactions energy: -1635.352 where: short stacking energy: -679.294 Base-Backbone interact. energy: -2.472 local terms energy: -743.564456 where: bonds (distance) C4'-P energy: -130.911 bonds (distance) P-C4' energy: -136.044 flat angles C4'-P-C4' energy: -156.860 flat angles P-C4'-P energy: -103.528 tors. eta vs tors. theta energy: -216.222 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2210.402331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.402331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.378356 (E_RNA) where: Base-Base interactions energy: -1501.770 where: short stacking energy: -674.348 Base-Backbone interact. energy: -3.955 local terms energy: -712.654209 where: bonds (distance) C4'-P energy: -130.846 bonds (distance) P-C4' energy: -133.261 flat angles C4'-P-C4' energy: -143.784 flat angles P-C4'-P energy: -103.663 tors. eta vs tors. theta energy: -201.101 Dist. restrs. and SS energy: 7.976 (S_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: 336 Temperature: 1.050000 Total energy: -2108.021493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.021493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.254380 (E_RNA) where: Base-Base interactions energy: -1429.972 where: short stacking energy: -619.049 Base-Backbone interact. energy: 1.211 local terms energy: -684.494163 where: bonds (distance) C4'-P energy: -116.956 bonds (distance) P-C4' energy: -120.479 flat angles C4'-P-C4' energy: -144.529 flat angles P-C4'-P energy: -103.952 tors. eta vs tors. theta energy: -198.579 Dist. restrs. and SS energy: 5.233 (S_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: 336 Temperature: 1.100000 Total energy: -2010.568085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.568085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.501007 (E_RNA) where: Base-Base interactions energy: -1365.008 where: short stacking energy: -604.138 Base-Backbone interact. energy: -3.253 local terms energy: -650.239863 where: bonds (distance) C4'-P energy: -110.044 bonds (distance) P-C4' energy: -129.390 flat angles C4'-P-C4' energy: -137.141 flat angles P-C4'-P energy: -93.247 tors. eta vs tors. theta energy: -180.418 Dist. restrs. and SS energy: 7.933 (S_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: 336 Temperature: 1.150000 Total energy: -1704.709317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.709317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.347107 (E_RNA) where: Base-Base interactions energy: -1157.308 where: short stacking energy: -483.121 Base-Backbone interact. energy: -2.788 local terms energy: -546.250932 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -131.742 flat angles C4'-P-C4' energy: -120.375 flat angles P-C4'-P energy: -78.764 tors. eta vs tors. theta energy: -125.068 Dist. restrs. and SS energy: 1.638 (S_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: 336 Temperature: 1.200000 Total energy: -1601.265695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.265695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.374105 (E_RNA) where: Base-Base interactions energy: -1035.936 where: short stacking energy: -442.556 Base-Backbone interact. energy: -1.646 local terms energy: -566.792055 where: bonds (distance) C4'-P energy: -120.613 bonds (distance) P-C4' energy: -126.550 flat angles C4'-P-C4' energy: -116.392 flat angles P-C4'-P energy: -85.917 tors. eta vs tors. theta energy: -117.320 Dist. restrs. and SS energy: 3.108 (S_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: 336 Temperature: 1.250000 Total energy: -1506.619447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.619447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.064251 (E_RNA) where: Base-Base interactions energy: -1030.039 where: short stacking energy: -425.912 Base-Backbone interact. energy: 1.764 local terms energy: -480.788798 where: bonds (distance) C4'-P energy: -98.212 bonds (distance) P-C4' energy: -97.247 flat angles C4'-P-C4' energy: -124.315 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -99.621 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1420.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.418667 (E_RNA) where: Base-Base interactions energy: -904.205 where: short stacking energy: -374.990 Base-Backbone interact. energy: -0.935 local terms energy: -518.279204 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -123.821 flat angles C4'-P-C4' energy: -100.236 flat angles P-C4'-P energy: -75.431 tors. eta vs tors. theta energy: -107.019 Dist. restrs. and SS energy: 2.927 (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: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1254.769305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.769305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.549628 (E_RNA) where: Base-Base interactions energy: -817.934 where: short stacking energy: -339.300 Base-Backbone interact. energy: -0.408 local terms energy: -456.208246 where: bonds (distance) C4'-P energy: -99.890 bonds (distance) P-C4' energy: -111.336 flat angles C4'-P-C4' energy: -112.495 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 19.780 (S_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: 337 Temperature: 0.900000 Total energy: -2362.603252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.603252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.560566 (E_RNA) where: Base-Base interactions energy: -1591.433 where: short stacking energy: -710.023 Base-Backbone interact. energy: -4.039 local terms energy: -774.088514 where: bonds (distance) C4'-P energy: -135.181 bonds (distance) P-C4' energy: -137.557 flat angles C4'-P-C4' energy: -168.184 flat angles P-C4'-P energy: -111.486 tors. eta vs tors. theta energy: -221.680 Dist. restrs. and SS energy: 6.957 (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: 337 Temperature: 0.950000 Total energy: -2354.458434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.458434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.525392 (E_RNA) where: Base-Base interactions energy: -1614.747 where: short stacking energy: -658.722 Base-Backbone interact. energy: -3.123 local terms energy: -742.655369 where: bonds (distance) C4'-P energy: -143.792 bonds (distance) P-C4' energy: -134.439 flat angles C4'-P-C4' energy: -158.732 flat angles P-C4'-P energy: -105.844 tors. eta vs tors. theta energy: -199.849 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2203.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.686441 (E_RNA) where: Base-Base interactions energy: -1479.479 where: short stacking energy: -627.724 Base-Backbone interact. energy: -1.807 local terms energy: -727.400121 where: bonds (distance) C4'-P energy: -132.612 bonds (distance) P-C4' energy: -134.859 flat angles C4'-P-C4' energy: -157.930 flat angles P-C4'-P energy: -98.177 tors. eta vs tors. theta energy: -203.821 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2103.861370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.861370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.887879 (E_RNA) where: Base-Base interactions energy: -1427.171 where: short stacking energy: -617.859 Base-Backbone interact. energy: -1.367 local terms energy: -680.350649 where: bonds (distance) C4'-P energy: -117.454 bonds (distance) P-C4' energy: -136.116 flat angles C4'-P-C4' energy: -139.167 flat angles P-C4'-P energy: -90.518 tors. eta vs tors. theta energy: -197.096 Dist. restrs. and SS energy: 5.027 (S_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: 337 Temperature: 1.100000 Total energy: -1990.182736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.182736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.468040 (E_RNA) where: Base-Base interactions energy: -1323.140 where: short stacking energy: -578.245 Base-Backbone interact. energy: 3.806 local terms energy: -679.133930 where: bonds (distance) C4'-P energy: -121.455 bonds (distance) P-C4' energy: -130.814 flat angles C4'-P-C4' energy: -154.265 flat angles P-C4'-P energy: -86.435 tors. eta vs tors. theta energy: -186.166 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: 337 Temperature: 1.150000 Total energy: -1676.169126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.169126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.953313 (E_RNA) where: Base-Base interactions energy: -1099.692 where: short stacking energy: -452.976 Base-Backbone interact. energy: -6.012 local terms energy: -572.248934 where: bonds (distance) C4'-P energy: -111.867 bonds (distance) P-C4' energy: -121.103 flat angles C4'-P-C4' energy: -139.966 flat angles P-C4'-P energy: -88.193 tors. eta vs tors. theta energy: -111.120 Dist. restrs. and SS energy: 1.784 (S_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: 337 Temperature: 1.200000 Total energy: -1621.668191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.668191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.120040 (E_RNA) where: Base-Base interactions energy: -1092.191 where: short stacking energy: -461.865 Base-Backbone interact. energy: -3.252 local terms energy: -530.676926 where: bonds (distance) C4'-P energy: -113.046 bonds (distance) P-C4' energy: -119.912 flat angles C4'-P-C4' energy: -109.358 flat angles P-C4'-P energy: -86.642 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: 4.452 (S_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: 337 Temperature: 1.250000 Total energy: -1520.239527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.239527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.890837 (E_RNA) where: Base-Base interactions energy: -962.309 where: short stacking energy: -413.805 Base-Backbone interact. energy: 0.619 local terms energy: -560.201638 where: bonds (distance) C4'-P energy: -124.326 bonds (distance) P-C4' energy: -119.482 flat angles C4'-P-C4' energy: -119.958 flat angles P-C4'-P energy: -85.633 tors. eta vs tors. theta energy: -110.803 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1341.975660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.181476 (E_RNA) where: Base-Base interactions energy: -894.448 where: short stacking energy: -347.872 Base-Backbone interact. energy: 0.123 local terms energy: -455.856508 where: bonds (distance) C4'-P energy: -93.299 bonds (distance) P-C4' energy: -121.791 flat angles C4'-P-C4' energy: -106.531 flat angles P-C4'-P energy: -58.015 tors. eta vs tors. theta energy: -76.220 Dist. restrs. and SS energy: 8.206 (S_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: 337 Temperature: 1.350000 Total energy: -1303.688537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.688537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.776495 (E_RNA) where: Base-Base interactions energy: -884.627 where: short stacking energy: -387.570 Base-Backbone interact. energy: -1.599 local terms energy: -431.549689 where: bonds (distance) C4'-P energy: -100.512 bonds (distance) P-C4' energy: -81.324 flat angles C4'-P-C4' energy: -117.958 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -77.947 Dist. restrs. and SS energy: 14.088 (S_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: 338 Temperature: 0.900000 Total energy: -2395.917269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.917269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.011602 (E_RNA) where: Base-Base interactions energy: -1605.658 where: short stacking energy: -706.852 Base-Backbone interact. energy: -6.704 local terms energy: -787.650165 where: bonds (distance) C4'-P energy: -143.128 bonds (distance) P-C4' energy: -134.951 flat angles C4'-P-C4' energy: -158.022 flat angles P-C4'-P energy: -109.560 tors. eta vs tors. theta energy: -241.989 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2359.917458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.917458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.260504 (E_RNA) where: Base-Base interactions energy: -1651.439 where: short stacking energy: -671.616 Base-Backbone interact. energy: -5.234 local terms energy: -709.588218 where: bonds (distance) C4'-P energy: -113.218 bonds (distance) P-C4' energy: -122.789 flat angles C4'-P-C4' energy: -147.941 flat angles P-C4'-P energy: -113.298 tors. eta vs tors. theta energy: -212.343 Dist. restrs. and SS energy: 6.343 (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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2207.526426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.526426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.157838 (E_RNA) where: Base-Base interactions energy: -1498.162 where: short stacking energy: -637.361 Base-Backbone interact. energy: -2.168 local terms energy: -712.827900 where: bonds (distance) C4'-P energy: -138.566 bonds (distance) P-C4' energy: -127.442 flat angles C4'-P-C4' energy: -141.190 flat angles P-C4'-P energy: -108.904 tors. eta vs tors. theta energy: -196.726 Dist. restrs. and SS energy: 5.631 (S_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: 338 Temperature: 1.050000 Total energy: -2106.887036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.887036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.196250 (E_RNA) where: Base-Base interactions energy: -1421.850 where: short stacking energy: -626.878 Base-Backbone interact. energy: -1.860 local terms energy: -688.486265 where: bonds (distance) C4'-P energy: -121.062 bonds (distance) P-C4' energy: -127.984 flat angles C4'-P-C4' energy: -147.116 flat angles P-C4'-P energy: -95.471 tors. eta vs tors. theta energy: -196.853 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1985.488447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.488447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.038416 (E_RNA) where: Base-Base interactions energy: -1334.794 where: short stacking energy: -571.932 Base-Backbone interact. energy: -2.409 local terms energy: -659.835616 where: bonds (distance) C4'-P energy: -123.184 bonds (distance) P-C4' energy: -126.359 flat angles C4'-P-C4' energy: -148.601 flat angles P-C4'-P energy: -95.139 tors. eta vs tors. theta energy: -166.553 Dist. restrs. and SS energy: 11.550 (S_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: 338 Temperature: 1.150000 Total energy: -1721.751509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.751509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.700727 (E_RNA) where: Base-Base interactions energy: -1157.055 where: short stacking energy: -489.141 Base-Backbone interact. energy: -4.794 local terms energy: -561.851125 where: bonds (distance) C4'-P energy: -118.340 bonds (distance) P-C4' energy: -112.536 flat angles C4'-P-C4' energy: -129.657 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -130.296 Dist. restrs. and SS energy: 1.949 (S_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: -1630.944838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.944838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.615563 (E_RNA) where: Base-Base interactions energy: -1082.683 where: short stacking energy: -450.711 Base-Backbone interact. energy: -2.516 local terms energy: -548.416408 where: bonds (distance) C4'-P energy: -102.215 bonds (distance) P-C4' energy: -122.800 flat angles C4'-P-C4' energy: -136.842 flat angles P-C4'-P energy: -77.779 tors. eta vs tors. theta energy: -108.781 Dist. restrs. and SS energy: 2.671 (S_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: 338 Temperature: 1.250000 Total energy: -1553.270510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.270510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.793734 (E_RNA) where: Base-Base interactions energy: -1027.098 where: short stacking energy: -445.357 Base-Backbone interact. energy: -5.103 local terms energy: -522.592683 where: bonds (distance) C4'-P energy: -108.010 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -108.511 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -122.446 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1399.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.333088 (E_RNA) where: Base-Base interactions energy: -945.097 where: short stacking energy: -387.222 Base-Backbone interact. energy: -3.033 local terms energy: -457.202914 where: bonds (distance) C4'-P energy: -90.938 bonds (distance) P-C4' energy: -94.110 flat angles C4'-P-C4' energy: -118.359 flat angles P-C4'-P energy: -66.896 tors. eta vs tors. theta energy: -86.901 Dist. restrs. and SS energy: 5.361 (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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1271.650919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.650919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.692101 (E_RNA) where: Base-Base interactions energy: -853.988 where: short stacking energy: -356.621 Base-Backbone interact. energy: 8.569 local terms energy: -438.273651 where: bonds (distance) C4'-P energy: -107.662 bonds (distance) P-C4' energy: -107.373 flat angles C4'-P-C4' energy: -101.096 flat angles P-C4'-P energy: -60.992 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 12.041 (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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2444.610140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.610140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.109750 (E_RNA) where: Base-Base interactions energy: -1667.785 where: short stacking energy: -711.485 Base-Backbone interact. energy: -3.803 local terms energy: -776.521301 where: bonds (distance) C4'-P energy: -137.345 bonds (distance) P-C4' energy: -134.096 flat angles C4'-P-C4' energy: -152.211 flat angles P-C4'-P energy: -110.184 tors. eta vs tors. theta energy: -242.686 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2333.967142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.967142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.081378 (E_RNA) where: Base-Base interactions energy: -1600.452 where: short stacking energy: -669.386 Base-Backbone interact. energy: 0.371 local terms energy: -743.000152 where: bonds (distance) C4'-P energy: -139.404 bonds (distance) P-C4' energy: -137.748 flat angles C4'-P-C4' energy: -145.429 flat angles P-C4'-P energy: -103.808 tors. eta vs tors. theta energy: -216.612 Dist. restrs. and SS energy: 9.114 (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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2259.184041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.184041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.261201 (E_RNA) where: Base-Base interactions energy: -1559.699 where: short stacking energy: -683.800 Base-Backbone interact. energy: -2.295 local terms energy: -702.267058 where: bonds (distance) C4'-P energy: -128.084 bonds (distance) P-C4' energy: -115.547 flat angles C4'-P-C4' energy: -150.867 flat angles P-C4'-P energy: -106.976 tors. eta vs tors. theta energy: -200.793 Dist. restrs. and SS energy: 5.077 (S_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: -2074.551741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.551741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.284276 (E_RNA) where: Base-Base interactions energy: -1381.969 where: short stacking energy: -585.336 Base-Backbone interact. energy: -1.368 local terms energy: -696.947943 where: bonds (distance) C4'-P energy: -134.725 bonds (distance) P-C4' energy: -132.637 flat angles C4'-P-C4' energy: -147.381 flat angles P-C4'-P energy: -107.984 tors. eta vs tors. theta energy: -174.221 Dist. restrs. and SS energy: 5.733 (S_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: 339 Temperature: 1.100000 Total energy: -1998.217744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.217744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.100755 (E_RNA) where: Base-Base interactions energy: -1355.964 where: short stacking energy: -576.613 Base-Backbone interact. energy: -0.664 local terms energy: -646.472527 where: bonds (distance) C4'-P energy: -115.650 bonds (distance) P-C4' energy: -122.651 flat angles C4'-P-C4' energy: -143.002 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -174.474 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1660.066948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.066948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.728016 (E_RNA) where: Base-Base interactions energy: -1119.807 where: short stacking energy: -473.640 Base-Backbone interact. energy: -4.097 local terms energy: -537.823718 where: bonds (distance) C4'-P energy: -108.279 bonds (distance) P-C4' energy: -120.293 flat angles C4'-P-C4' energy: -121.853 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -124.496 Dist. restrs. and SS energy: 1.661 (S_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: -1594.766245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.766245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.098437 (E_RNA) where: Base-Base interactions energy: -1051.769 where: short stacking energy: -469.118 Base-Backbone interact. energy: -0.185 local terms energy: -545.144047 where: bonds (distance) C4'-P energy: -97.560 bonds (distance) P-C4' energy: -119.485 flat angles C4'-P-C4' energy: -129.412 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -140.296 Dist. restrs. and SS energy: 2.332 (S_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: 339 Temperature: 1.250000 Total energy: -1553.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.822907 (E_RNA) where: Base-Base interactions energy: -1027.113 where: short stacking energy: -466.666 Base-Backbone interact. energy: -1.826 local terms energy: -528.883727 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -114.396 flat angles C4'-P-C4' energy: -119.135 flat angles P-C4'-P energy: -76.291 tors. eta vs tors. theta energy: -106.821 Dist. restrs. and SS energy: 3.941 (S_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: 339 Temperature: 1.300000 Total energy: -1413.735846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.735846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.591392 (E_RNA) where: Base-Base interactions energy: -914.663 where: short stacking energy: -367.444 Base-Backbone interact. energy: 5.981 local terms energy: -507.909147 where: bonds (distance) C4'-P energy: -111.930 bonds (distance) P-C4' energy: -106.840 flat angles C4'-P-C4' energy: -114.512 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -89.939 Dist. restrs. and SS energy: 2.856 (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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1300.027510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.027510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.560567 (E_RNA) where: Base-Base interactions energy: -844.173 where: short stacking energy: -357.726 Base-Backbone interact. energy: -1.797 local terms energy: -469.590158 where: bonds (distance) C4'-P energy: -101.244 bonds (distance) P-C4' energy: -107.354 flat angles C4'-P-C4' energy: -102.785 flat angles P-C4'-P energy: -64.385 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: 15.533 (S_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: 340 Temperature: 0.900000 Total energy: -2412.235468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.235468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.512358 (E_RNA) where: Base-Base interactions energy: -1649.099 where: short stacking energy: -702.788 Base-Backbone interact. energy: -4.991 local terms energy: -765.423163 where: bonds (distance) C4'-P energy: -134.355 bonds (distance) P-C4' energy: -125.329 flat angles C4'-P-C4' energy: -171.717 flat angles P-C4'-P energy: -108.116 tors. eta vs tors. theta energy: -225.906 Dist. restrs. and SS energy: 7.277 (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: 340 Temperature: 0.950000 Total energy: -2362.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.160661 (E_RNA) where: Base-Base interactions energy: -1633.992 where: short stacking energy: -677.376 Base-Backbone interact. energy: -4.108 local terms energy: -735.059972 where: bonds (distance) C4'-P energy: -149.404 bonds (distance) P-C4' energy: -124.588 flat angles C4'-P-C4' energy: -137.666 flat angles P-C4'-P energy: -103.179 tors. eta vs tors. theta energy: -220.224 Dist. restrs. and SS energy: 10.202 (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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2214.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.520055 (E_RNA) where: Base-Base interactions energy: -1502.716 where: short stacking energy: -655.390 Base-Backbone interact. energy: -5.297 local terms energy: -712.507379 where: bonds (distance) C4'-P energy: -149.295 bonds (distance) P-C4' energy: -135.278 flat angles C4'-P-C4' energy: -153.285 flat angles P-C4'-P energy: -83.970 tors. eta vs tors. theta energy: -190.678 Dist. restrs. and SS energy: 5.879 (S_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: -2057.164695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.164695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.589894 (E_RNA) where: Base-Base interactions energy: -1393.893 where: short stacking energy: -606.580 Base-Backbone interact. energy: -4.518 local terms energy: -665.179179 where: bonds (distance) C4'-P energy: -120.563 bonds (distance) P-C4' energy: -124.789 flat angles C4'-P-C4' energy: -151.015 flat angles P-C4'-P energy: -96.922 tors. eta vs tors. theta energy: -171.891 Dist. restrs. and SS energy: 6.425 (S_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: 340 Temperature: 1.100000 Total energy: -2016.620874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.620874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.236292 (E_RNA) where: Base-Base interactions energy: -1332.386 where: short stacking energy: -570.833 Base-Backbone interact. energy: -2.320 local terms energy: -686.530460 where: bonds (distance) C4'-P energy: -120.480 bonds (distance) P-C4' energy: -142.737 flat angles C4'-P-C4' energy: -154.431 flat angles P-C4'-P energy: -92.108 tors. eta vs tors. theta energy: -176.775 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1673.559824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.559824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.875917 (E_RNA) where: Base-Base interactions energy: -1085.038 where: short stacking energy: -479.260 Base-Backbone interact. energy: -2.932 local terms energy: -586.906073 where: bonds (distance) C4'-P energy: -114.375 bonds (distance) P-C4' energy: -130.687 flat angles C4'-P-C4' energy: -132.384 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -133.762 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1625.204065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.204065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.973265 (E_RNA) where: Base-Base interactions energy: -1076.168 where: short stacking energy: -457.884 Base-Backbone interact. energy: -3.307 local terms energy: -547.498429 where: bonds (distance) C4'-P energy: -107.905 bonds (distance) P-C4' energy: -128.385 flat angles C4'-P-C4' energy: -127.585 flat angles P-C4'-P energy: -79.442 tors. eta vs tors. theta energy: -104.181 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1504.278821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.278821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.140877 (E_RNA) where: Base-Base interactions energy: -968.468 where: short stacking energy: -410.745 Base-Backbone interact. energy: -0.019 local terms energy: -538.653147 where: bonds (distance) C4'-P energy: -110.919 bonds (distance) P-C4' energy: -117.139 flat angles C4'-P-C4' energy: -122.669 flat angles P-C4'-P energy: -78.271 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: 2.862 (S_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: 340 Temperature: 1.300000 Total energy: -1472.859285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.859285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.150743 (E_RNA) where: Base-Base interactions energy: -958.405 where: short stacking energy: -400.131 Base-Backbone interact. energy: 5.435 local terms energy: -522.180353 where: bonds (distance) C4'-P energy: -98.658 bonds (distance) P-C4' energy: -125.579 flat angles C4'-P-C4' energy: -119.697 flat angles P-C4'-P energy: -79.019 tors. eta vs tors. theta energy: -99.227 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1311.063566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.063566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.775958 (E_RNA) where: Base-Base interactions energy: -859.034 where: short stacking energy: -383.996 Base-Backbone interact. energy: 6.391 local terms energy: -466.132660 where: bonds (distance) C4'-P energy: -129.589 bonds (distance) P-C4' energy: -102.906 flat angles C4'-P-C4' energy: -107.282 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: 7.712 (S_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: 341 Temperature: 0.900000 Total energy: -2445.283535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.283535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.625787 (E_RNA) where: Base-Base interactions energy: -1668.440 where: short stacking energy: -706.077 Base-Backbone interact. energy: -6.184 local terms energy: -775.001968 where: bonds (distance) C4'-P energy: -139.940 bonds (distance) P-C4' energy: -132.597 flat angles C4'-P-C4' energy: -165.874 flat angles P-C4'-P energy: -108.689 tors. eta vs tors. theta energy: -227.901 Dist. restrs. and SS energy: 4.342 (S_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: 341 Temperature: 0.950000 Total energy: -2385.170528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.170528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.666920 (E_RNA) where: Base-Base interactions energy: -1625.304 where: short stacking energy: -673.000 Base-Backbone interact. energy: -5.952 local terms energy: -762.410905 where: bonds (distance) C4'-P energy: -133.279 bonds (distance) P-C4' energy: -155.583 flat angles C4'-P-C4' energy: -156.944 flat angles P-C4'-P energy: -102.359 tors. eta vs tors. theta energy: -214.246 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2253.082618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.082618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.494132 (E_RNA) where: Base-Base interactions energy: -1550.097 where: short stacking energy: -680.815 Base-Backbone interact. energy: -3.289 local terms energy: -705.108521 where: bonds (distance) C4'-P energy: -111.984 bonds (distance) P-C4' energy: -132.084 flat angles C4'-P-C4' energy: -159.829 flat angles P-C4'-P energy: -94.026 tors. eta vs tors. theta energy: -207.185 Dist. restrs. and SS energy: 5.412 (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: 341 Temperature: 1.050000 Total energy: -2022.921734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.921734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.508461 (E_RNA) where: Base-Base interactions energy: -1345.520 where: short stacking energy: -599.157 Base-Backbone interact. energy: 2.926 local terms energy: -684.914597 where: bonds (distance) C4'-P energy: -126.424 bonds (distance) P-C4' energy: -134.336 flat angles C4'-P-C4' energy: -155.293 flat angles P-C4'-P energy: -91.187 tors. eta vs tors. theta energy: -177.675 Dist. restrs. and SS energy: 4.587 (S_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: 341 Temperature: 1.100000 Total energy: -2037.203224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.203224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.174542 (E_RNA) where: Base-Base interactions energy: -1376.753 where: short stacking energy: -597.700 Base-Backbone interact. energy: -1.734 local terms energy: -665.687884 where: bonds (distance) C4'-P energy: -117.798 bonds (distance) P-C4' energy: -124.765 flat angles C4'-P-C4' energy: -143.905 flat angles P-C4'-P energy: -95.618 tors. eta vs tors. theta energy: -183.601 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1793.407215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.407215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.661956 (E_RNA) where: Base-Base interactions energy: -1180.915 where: short stacking energy: -518.823 Base-Backbone interact. energy: -2.440 local terms energy: -613.307219 where: bonds (distance) C4'-P energy: -124.767 bonds (distance) P-C4' energy: -140.834 flat angles C4'-P-C4' energy: -131.150 flat angles P-C4'-P energy: -76.155 tors. eta vs tors. theta energy: -140.401 Dist. restrs. and SS energy: 3.255 (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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1560.510879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.510879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.971735 (E_RNA) where: Base-Base interactions energy: -1010.044 where: short stacking energy: -442.287 Base-Backbone interact. energy: -1.384 local terms energy: -552.543946 where: bonds (distance) C4'-P energy: -124.136 bonds (distance) P-C4' energy: -130.609 flat angles C4'-P-C4' energy: -101.996 flat angles P-C4'-P energy: -81.887 tors. eta vs tors. theta energy: -113.916 Dist. restrs. and SS energy: 3.461 (S_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: 341 Temperature: 1.250000 Total energy: -1530.712723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.712723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.415345 (E_RNA) where: Base-Base interactions energy: -972.418 where: short stacking energy: -391.458 Base-Backbone interact. energy: -1.784 local terms energy: -559.213709 where: bonds (distance) C4'-P energy: -117.447 bonds (distance) P-C4' energy: -124.632 flat angles C4'-P-C4' energy: -138.100 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -98.696 Dist. restrs. and SS energy: 2.703 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1409.889453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.889453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.365705 (E_RNA) where: Base-Base interactions energy: -920.897 where: short stacking energy: -398.322 Base-Backbone interact. energy: 5.214 local terms energy: -498.682744 where: bonds (distance) C4'-P energy: -96.136 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -129.904 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -93.411 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1304.387876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.387876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.697659 (E_RNA) where: Base-Base interactions energy: -851.610 where: short stacking energy: -354.031 Base-Backbone interact. energy: -1.499 local terms energy: -466.589230 where: bonds (distance) C4'-P energy: -100.275 bonds (distance) P-C4' energy: -107.498 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -52.437 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 15.310 (S_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: 342 Temperature: 0.900000 Total energy: -2430.532633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.532633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.814928 (E_RNA) where: Base-Base interactions energy: -1675.760 where: short stacking energy: -696.456 Base-Backbone interact. energy: -3.269 local terms energy: -758.785964 where: bonds (distance) C4'-P energy: -138.575 bonds (distance) P-C4' energy: -132.728 flat angles C4'-P-C4' energy: -155.785 flat angles P-C4'-P energy: -98.772 tors. eta vs tors. theta energy: -232.926 Dist. restrs. and SS energy: 7.282 (S_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: 342 Temperature: 0.950000 Total energy: -2325.569655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.569655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.122904 (E_RNA) where: Base-Base interactions energy: -1599.023 where: short stacking energy: -664.703 Base-Backbone interact. energy: -5.549 local terms energy: -729.550882 where: bonds (distance) C4'-P energy: -127.833 bonds (distance) P-C4' energy: -141.340 flat angles C4'-P-C4' energy: -155.554 flat angles P-C4'-P energy: -90.121 tors. eta vs tors. theta energy: -214.704 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2248.713261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.713261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.802077 (E_RNA) where: Base-Base interactions energy: -1549.096 where: short stacking energy: -653.053 Base-Backbone interact. energy: 1.097 local terms energy: -705.803507 where: bonds (distance) C4'-P energy: -125.047 bonds (distance) P-C4' energy: -119.883 flat angles C4'-P-C4' energy: -156.533 flat angles P-C4'-P energy: -106.117 tors. eta vs tors. theta energy: -198.224 Dist. restrs. and SS energy: 5.089 (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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2026.129456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.129456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.181305 (E_RNA) where: Base-Base interactions energy: -1343.487 where: short stacking energy: -596.075 Base-Backbone interact. energy: -2.215 local terms energy: -691.479702 where: bonds (distance) C4'-P energy: -127.653 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -144.880 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -189.428 Dist. restrs. and SS energy: 11.052 (S_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: 342 Temperature: 1.100000 Total energy: -2054.894505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.894505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.694639 (E_RNA) where: Base-Base interactions energy: -1389.723 where: short stacking energy: -606.021 Base-Backbone interact. energy: -4.981 local terms energy: -664.990887 where: bonds (distance) C4'-P energy: -136.825 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -138.605 flat angles P-C4'-P energy: -83.531 tors. eta vs tors. theta energy: -180.885 Dist. restrs. and SS energy: 4.800 (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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1696.982669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.982669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.625650 (E_RNA) where: Base-Base interactions energy: -1112.841 where: short stacking energy: -456.114 Base-Backbone interact. energy: -0.598 local terms energy: -588.187107 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -148.250 flat angles C4'-P-C4' energy: -121.864 flat angles P-C4'-P energy: -72.080 tors. eta vs tors. theta energy: -124.243 Dist. restrs. and SS energy: 4.643 (S_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: 342 Temperature: 1.200000 Total energy: -1605.981696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.981696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.710873 (E_RNA) where: Base-Base interactions energy: -1051.136 where: short stacking energy: -465.365 Base-Backbone interact. energy: -6.340 local terms energy: -550.234818 where: bonds (distance) C4'-P energy: -111.448 bonds (distance) P-C4' energy: -125.418 flat angles C4'-P-C4' energy: -128.187 flat angles P-C4'-P energy: -73.709 tors. eta vs tors. theta energy: -111.473 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: 342 Temperature: 1.250000 Total energy: -1551.948187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.948187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.945152 (E_RNA) where: Base-Base interactions energy: -992.690 where: short stacking energy: -421.206 Base-Backbone interact. energy: -2.243 local terms energy: -560.012549 where: bonds (distance) C4'-P energy: -116.468 bonds (distance) P-C4' energy: -137.419 flat angles C4'-P-C4' energy: -134.952 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -106.415 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1417.114921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.114921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.446653 (E_RNA) where: Base-Base interactions energy: -920.206 where: short stacking energy: -384.008 Base-Backbone interact. energy: -1.253 local terms energy: -499.987996 where: bonds (distance) C4'-P energy: -98.041 bonds (distance) P-C4' energy: -116.005 flat angles C4'-P-C4' energy: -108.999 flat angles P-C4'-P energy: -80.079 tors. eta vs tors. theta energy: -96.864 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1275.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.997103 (E_RNA) where: Base-Base interactions energy: -817.247 where: short stacking energy: -340.494 Base-Backbone interact. energy: 2.114 local terms energy: -478.864312 where: bonds (distance) C4'-P energy: -98.847 bonds (distance) P-C4' energy: -114.264 flat angles C4'-P-C4' energy: -119.048 flat angles P-C4'-P energy: -73.090 tors. eta vs tors. theta energy: -73.616 Dist. restrs. and SS energy: 18.641 (S_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: 343 Temperature: 0.900000 Total energy: -2431.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.790849 (E_RNA) where: Base-Base interactions energy: -1670.632 where: short stacking energy: -713.547 Base-Backbone interact. energy: -5.449 local terms energy: -760.709803 where: bonds (distance) C4'-P energy: -132.265 bonds (distance) P-C4' energy: -132.405 flat angles C4'-P-C4' energy: -159.689 flat angles P-C4'-P energy: -107.826 tors. eta vs tors. theta energy: -228.525 Dist. restrs. and SS energy: 5.735 (S_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: 343 Temperature: 0.950000 Total energy: -2331.670226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.670226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.489707 (E_RNA) where: Base-Base interactions energy: -1624.864 where: short stacking energy: -697.857 Base-Backbone interact. energy: -5.926 local terms energy: -708.699396 where: bonds (distance) C4'-P energy: -127.725 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -139.962 flat angles P-C4'-P energy: -102.460 tors. eta vs tors. theta energy: -215.195 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2226.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.936695 (E_RNA) where: Base-Base interactions energy: -1505.008 where: short stacking energy: -632.316 Base-Backbone interact. energy: -3.150 local terms energy: -724.779267 where: bonds (distance) C4'-P energy: -141.780 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -153.554 flat angles P-C4'-P energy: -91.199 tors. eta vs tors. theta energy: -203.683 Dist. restrs. and SS energy: 6.052 (S_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: 343 Temperature: 1.050000 Total energy: -2073.054630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.054630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.773637 (E_RNA) where: Base-Base interactions energy: -1413.662 where: short stacking energy: -626.292 Base-Backbone interact. energy: -1.089 local terms energy: -662.021818 where: bonds (distance) C4'-P energy: -121.209 bonds (distance) P-C4' energy: -125.483 flat angles C4'-P-C4' energy: -134.553 flat angles P-C4'-P energy: -98.252 tors. eta vs tors. theta energy: -182.524 Dist. restrs. and SS energy: 3.719 (S_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: 343 Temperature: 1.100000 Total energy: -2008.010774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.018347 (E_RNA) where: Base-Base interactions energy: -1374.644 where: short stacking energy: -597.768 Base-Backbone interact. energy: -0.037 local terms energy: -637.337752 where: bonds (distance) C4'-P energy: -94.044 bonds (distance) P-C4' energy: -109.136 flat angles C4'-P-C4' energy: -154.507 flat angles P-C4'-P energy: -98.518 tors. eta vs tors. theta energy: -181.132 Dist. restrs. and SS energy: 4.008 (S_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: 343 Temperature: 1.150000 Total energy: -1709.526340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.526340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.708882 (E_RNA) where: Base-Base interactions energy: -1128.746 where: short stacking energy: -481.733 Base-Backbone interact. energy: -3.200 local terms energy: -584.763261 where: bonds (distance) C4'-P energy: -132.889 bonds (distance) P-C4' energy: -120.677 flat angles C4'-P-C4' energy: -119.203 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -125.172 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1566.185978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.185978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.128356 (E_RNA) where: Base-Base interactions energy: -1007.767 where: short stacking energy: -449.813 Base-Backbone interact. energy: -0.605 local terms energy: -563.755734 where: bonds (distance) C4'-P energy: -126.571 bonds (distance) P-C4' energy: -119.424 flat angles C4'-P-C4' energy: -120.852 flat angles P-C4'-P energy: -75.487 tors. eta vs tors. theta energy: -121.422 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1549.013329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.013329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.279240 (E_RNA) where: Base-Base interactions energy: -1005.228 where: short stacking energy: -426.463 Base-Backbone interact. energy: -0.249 local terms energy: -545.802245 where: bonds (distance) C4'-P energy: -102.990 bonds (distance) P-C4' energy: -113.583 flat angles C4'-P-C4' energy: -128.779 flat angles P-C4'-P energy: -92.760 tors. eta vs tors. theta energy: -107.690 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1444.053846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.053846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.084823 (E_RNA) where: Base-Base interactions energy: -943.503 where: short stacking energy: -398.676 Base-Backbone interact. energy: 3.323 local terms energy: -507.903854 where: bonds (distance) C4'-P energy: -110.951 bonds (distance) P-C4' energy: -115.675 flat angles C4'-P-C4' energy: -129.244 flat angles P-C4'-P energy: -60.238 tors. eta vs tors. theta energy: -91.795 Dist. restrs. and SS energy: 4.031 (S_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: 343 Temperature: 1.350000 Total energy: -1291.185347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.185347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.742431 (E_RNA) where: Base-Base interactions energy: -831.773 where: short stacking energy: -353.423 Base-Backbone interact. energy: 3.684 local terms energy: -468.652591 where: bonds (distance) C4'-P energy: -104.742 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -113.670 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -68.969 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2443.348127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.348127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.128673 (E_RNA) where: Base-Base interactions energy: -1680.506 where: short stacking energy: -721.661 Base-Backbone interact. energy: -2.855 local terms energy: -763.767807 where: bonds (distance) C4'-P energy: -128.881 bonds (distance) P-C4' energy: -133.745 flat angles C4'-P-C4' energy: -162.778 flat angles P-C4'-P energy: -103.429 tors. eta vs tors. theta energy: -234.935 Dist. restrs. and SS energy: 3.781 (S_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: 344 Temperature: 0.950000 Total energy: -2338.555530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.555530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.719887 (E_RNA) where: Base-Base interactions energy: -1605.094 where: short stacking energy: -684.924 Base-Backbone interact. energy: -5.989 local terms energy: -735.637452 where: bonds (distance) C4'-P energy: -126.896 bonds (distance) P-C4' energy: -135.939 flat angles C4'-P-C4' energy: -147.769 flat angles P-C4'-P energy: -108.112 tors. eta vs tors. theta energy: -216.923 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2236.967943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.967943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.172263 (E_RNA) where: Base-Base interactions energy: -1514.337 where: short stacking energy: -654.601 Base-Backbone interact. energy: 0.339 local terms energy: -728.174057 where: bonds (distance) C4'-P energy: -143.454 bonds (distance) P-C4' energy: -131.424 flat angles C4'-P-C4' energy: -151.076 flat angles P-C4'-P energy: -100.956 tors. eta vs tors. theta energy: -201.263 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2044.505780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.505780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.237278 (E_RNA) where: Base-Base interactions energy: -1372.054 where: short stacking energy: -574.846 Base-Backbone interact. energy: -1.016 local terms energy: -675.167216 where: bonds (distance) C4'-P energy: -131.634 bonds (distance) P-C4' energy: -132.902 flat angles C4'-P-C4' energy: -144.771 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -173.244 Dist. restrs. and SS energy: 3.731 (S_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: 344 Temperature: 1.100000 Total energy: -1994.795052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.795052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.342530 (E_RNA) where: Base-Base interactions energy: -1326.542 where: short stacking energy: -563.924 Base-Backbone interact. energy: 0.262 local terms energy: -675.062631 where: bonds (distance) C4'-P energy: -120.726 bonds (distance) P-C4' energy: -148.481 flat angles C4'-P-C4' energy: -139.108 flat angles P-C4'-P energy: -101.452 tors. eta vs tors. theta energy: -165.296 Dist. restrs. and SS energy: 6.547 (S_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: 344 Temperature: 1.150000 Total energy: -1713.326979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.326979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.096458 (E_RNA) where: Base-Base interactions energy: -1111.172 where: short stacking energy: -469.080 Base-Backbone interact. energy: -1.342 local terms energy: -604.582961 where: bonds (distance) C4'-P energy: -123.557 bonds (distance) P-C4' energy: -122.302 flat angles C4'-P-C4' energy: -146.256 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -121.142 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1547.437735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.437735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.721818 (E_RNA) where: Base-Base interactions energy: -1027.320 where: short stacking energy: -451.399 Base-Backbone interact. energy: -2.002 local terms energy: -524.399462 where: bonds (distance) C4'-P energy: -121.227 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -93.823 flat angles P-C4'-P energy: -77.839 tors. eta vs tors. theta energy: -116.550 Dist. restrs. and SS energy: 6.284 (S_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: 344 Temperature: 1.250000 Total energy: -1516.468533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.388435 (E_RNA) where: Base-Base interactions energy: -983.898 where: short stacking energy: -435.733 Base-Backbone interact. energy: 0.049 local terms energy: -536.539380 where: bonds (distance) C4'-P energy: -96.379 bonds (distance) P-C4' energy: -116.935 flat angles C4'-P-C4' energy: -127.211 flat angles P-C4'-P energy: -67.352 tors. eta vs tors. theta energy: -128.663 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1347.543321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.543321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.763568 (E_RNA) where: Base-Base interactions energy: -846.578 where: short stacking energy: -351.447 Base-Backbone interact. energy: -1.104 local terms energy: -505.080930 where: bonds (distance) C4'-P energy: -116.424 bonds (distance) P-C4' energy: -106.105 flat angles C4'-P-C4' energy: -123.607 flat angles P-C4'-P energy: -83.966 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 5.220 (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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1431.442912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.442912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.500582 (E_RNA) where: Base-Base interactions energy: -971.691 where: short stacking energy: -398.456 Base-Backbone interact. energy: 0.691 local terms energy: -464.499889 where: bonds (distance) C4'-P energy: -87.856 bonds (distance) P-C4' energy: -107.082 flat angles C4'-P-C4' energy: -114.683 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -89.729 Dist. restrs. and SS energy: 4.058 (S_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: 345 Temperature: 0.900000 Total energy: -2457.946526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.946526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.969918 (E_RNA) where: Base-Base interactions energy: -1687.028 where: short stacking energy: -756.451 Base-Backbone interact. energy: -4.989 local terms energy: -773.953047 where: bonds (distance) C4'-P energy: -127.015 bonds (distance) P-C4' energy: -141.717 flat angles C4'-P-C4' energy: -157.153 flat angles P-C4'-P energy: -109.551 tors. eta vs tors. theta energy: -238.517 Dist. restrs. and SS energy: 8.023 (S_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: 345 Temperature: 0.950000 Total energy: -2335.419342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.419342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.478919 (E_RNA) where: Base-Base interactions energy: -1607.745 where: short stacking energy: -668.096 Base-Backbone interact. energy: -1.261 local terms energy: -734.472871 where: bonds (distance) C4'-P energy: -132.363 bonds (distance) P-C4' energy: -125.453 flat angles C4'-P-C4' energy: -155.779 flat angles P-C4'-P energy: -105.714 tors. eta vs tors. theta energy: -215.163 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2199.693352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.693352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.372618 (E_RNA) where: Base-Base interactions energy: -1489.545 where: short stacking energy: -654.192 Base-Backbone interact. energy: -3.575 local terms energy: -714.252529 where: bonds (distance) C4'-P energy: -135.227 bonds (distance) P-C4' energy: -123.973 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -106.442 tors. eta vs tors. theta energy: -199.356 Dist. restrs. and SS energy: 7.679 (S_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: -2096.641495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.641495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.686043 (E_RNA) where: Base-Base interactions energy: -1402.384 where: short stacking energy: -616.154 Base-Backbone interact. energy: -3.949 local terms energy: -699.353291 where: bonds (distance) C4'-P energy: -129.914 bonds (distance) P-C4' energy: -136.215 flat angles C4'-P-C4' energy: -148.917 flat angles P-C4'-P energy: -107.556 tors. eta vs tors. theta energy: -176.751 Dist. restrs. and SS energy: 9.045 (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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1997.405009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.405009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.465449 (E_RNA) where: Base-Base interactions energy: -1343.606 where: short stacking energy: -572.659 Base-Backbone interact. energy: 0.216 local terms energy: -659.075359 where: bonds (distance) C4'-P energy: -112.649 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -146.632 flat angles P-C4'-P energy: -100.854 tors. eta vs tors. theta energy: -177.672 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1767.644712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.644712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.899423 (E_RNA) where: Base-Base interactions energy: -1179.641 where: short stacking energy: -478.171 Base-Backbone interact. energy: -1.054 local terms energy: -589.204483 where: bonds (distance) C4'-P energy: -119.353 bonds (distance) P-C4' energy: -125.636 flat angles C4'-P-C4' energy: -134.398 flat angles P-C4'-P energy: -73.566 tors. eta vs tors. theta energy: -136.251 Dist. restrs. and SS energy: 2.255 (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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1550.927394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.927394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.370337 (E_RNA) where: Base-Base interactions energy: -1006.523 where: short stacking energy: -410.217 Base-Backbone interact. energy: -1.421 local terms energy: -547.427237 where: bonds (distance) C4'-P energy: -124.341 bonds (distance) P-C4' energy: -119.868 flat angles C4'-P-C4' energy: -123.544 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -99.861 Dist. restrs. and SS energy: 4.443 (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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1542.616968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.616968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.741851 (E_RNA) where: Base-Base interactions energy: -1020.475 where: short stacking energy: -423.718 Base-Backbone interact. energy: 3.024 local terms energy: -528.291461 where: bonds (distance) C4'-P energy: -106.728 bonds (distance) P-C4' energy: -102.816 flat angles C4'-P-C4' energy: -126.130 flat angles P-C4'-P energy: -75.090 tors. eta vs tors. theta energy: -117.527 Dist. restrs. and SS energy: 3.125 (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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1375.989166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.989166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.067302 (E_RNA) where: Base-Base interactions energy: -906.472 where: short stacking energy: -356.950 Base-Backbone interact. energy: -1.386 local terms energy: -476.209764 where: bonds (distance) C4'-P energy: -121.731 bonds (distance) P-C4' energy: -108.338 flat angles C4'-P-C4' energy: -90.742 flat angles P-C4'-P energy: -81.798 tors. eta vs tors. theta energy: -73.601 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1292.085830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.085830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.978587 (E_RNA) where: Base-Base interactions energy: -829.390 where: short stacking energy: -346.480 Base-Backbone interact. energy: 12.672 local terms energy: -487.259709 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -121.365 flat angles C4'-P-C4' energy: -89.527 flat angles P-C4'-P energy: -77.531 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 11.893 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2474.254357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.254357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.411876 (E_RNA) where: Base-Base interactions energy: -1689.707 where: short stacking energy: -734.997 Base-Backbone interact. energy: -2.448 local terms energy: -789.257269 where: bonds (distance) C4'-P energy: -150.835 bonds (distance) P-C4' energy: -129.924 flat angles C4'-P-C4' energy: -160.336 flat angles P-C4'-P energy: -111.300 tors. eta vs tors. theta energy: -236.863 Dist. restrs. and SS energy: 7.158 (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: 346 Temperature: 0.950000 Total energy: -2360.583646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.583646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.423576 (E_RNA) where: Base-Base interactions energy: -1618.426 where: short stacking energy: -672.397 Base-Backbone interact. energy: -2.691 local terms energy: -747.306808 where: bonds (distance) C4'-P energy: -138.024 bonds (distance) P-C4' energy: -143.295 flat angles C4'-P-C4' energy: -152.053 flat angles P-C4'-P energy: -101.452 tors. eta vs tors. theta energy: -212.483 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: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2240.034664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.034664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.192181 (E_RNA) where: Base-Base interactions energy: -1525.664 where: short stacking energy: -641.606 Base-Backbone interact. energy: 2.733 local terms energy: -724.261862 where: bonds (distance) C4'-P energy: -124.016 bonds (distance) P-C4' energy: -134.922 flat angles C4'-P-C4' energy: -159.647 flat angles P-C4'-P energy: -99.571 tors. eta vs tors. theta energy: -206.106 Dist. restrs. and SS energy: 7.158 (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: 346 Temperature: 1.050000 Total energy: -2097.547399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.547399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.905736 (E_RNA) where: Base-Base interactions energy: -1415.491 where: short stacking energy: -608.911 Base-Backbone interact. energy: -3.853 local terms energy: -685.561053 where: bonds (distance) C4'-P energy: -125.645 bonds (distance) P-C4' energy: -123.285 flat angles C4'-P-C4' energy: -142.368 flat angles P-C4'-P energy: -101.174 tors. eta vs tors. theta energy: -193.090 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2064.895104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.895104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.940117 (E_RNA) where: Base-Base interactions energy: -1422.045 where: short stacking energy: -588.578 Base-Backbone interact. energy: -3.315 local terms energy: -643.579983 where: bonds (distance) C4'-P energy: -108.493 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -136.425 flat angles P-C4'-P energy: -90.139 tors. eta vs tors. theta energy: -177.080 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1770.840796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.840796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.819838 (E_RNA) where: Base-Base interactions energy: -1177.751 where: short stacking energy: -508.850 Base-Backbone interact. energy: -3.912 local terms energy: -591.156710 where: bonds (distance) C4'-P energy: -118.622 bonds (distance) P-C4' energy: -126.223 flat angles C4'-P-C4' energy: -139.011 flat angles P-C4'-P energy: -72.703 tors. eta vs tors. theta energy: -134.597 Dist. restrs. and SS energy: 1.979 (S_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: 346 Temperature: 1.200000 Total energy: -1584.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.734243 (E_RNA) where: Base-Base interactions energy: -1024.045 where: short stacking energy: -441.775 Base-Backbone interact. energy: -2.331 local terms energy: -561.358421 where: bonds (distance) C4'-P energy: -128.028 bonds (distance) P-C4' energy: -102.077 flat angles C4'-P-C4' energy: -136.629 flat angles P-C4'-P energy: -95.885 tors. eta vs tors. theta energy: -98.740 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1476.280876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.280876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.984043 (E_RNA) where: Base-Base interactions energy: -954.280 where: short stacking energy: -388.251 Base-Backbone interact. energy: 3.446 local terms energy: -535.150261 where: bonds (distance) C4'-P energy: -120.644 bonds (distance) P-C4' energy: -118.878 flat angles C4'-P-C4' energy: -125.423 flat angles P-C4'-P energy: -71.292 tors. eta vs tors. theta energy: -98.913 Dist. restrs. and SS energy: 9.703 (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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1381.801773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.801773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.827790 (E_RNA) where: Base-Base interactions energy: -861.441 where: short stacking energy: -372.575 Base-Backbone interact. energy: 4.954 local terms energy: -536.341634 where: bonds (distance) C4'-P energy: -127.361 bonds (distance) P-C4' energy: -127.268 flat angles C4'-P-C4' energy: -127.067 flat angles P-C4'-P energy: -69.574 tors. eta vs tors. theta energy: -85.072 Dist. restrs. and SS energy: 11.026 (S_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: 346 Temperature: 1.350000 Total energy: -1277.359410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.359410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.442029 (E_RNA) where: Base-Base interactions energy: -824.200 where: short stacking energy: -359.693 Base-Backbone interact. energy: -2.923 local terms energy: -459.318786 where: bonds (distance) C4'-P energy: -100.854 bonds (distance) P-C4' energy: -111.228 flat angles C4'-P-C4' energy: -112.707 flat angles P-C4'-P energy: -59.655 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 9.083 (S_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: 347 Temperature: 0.900000 Total energy: -2475.480209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.480209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.473228 (E_RNA) where: Base-Base interactions energy: -1702.124 where: short stacking energy: -722.255 Base-Backbone interact. energy: -0.685 local terms energy: -781.664522 where: bonds (distance) C4'-P energy: -139.877 bonds (distance) P-C4' energy: -126.015 flat angles C4'-P-C4' energy: -163.298 flat angles P-C4'-P energy: -115.358 tors. eta vs tors. theta energy: -237.118 Dist. restrs. and SS energy: 8.993 (S_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: 347 Temperature: 0.950000 Total energy: -2371.208352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.208352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.786740 (E_RNA) where: Base-Base interactions energy: -1600.550 where: short stacking energy: -661.738 Base-Backbone interact. energy: -4.381 local terms energy: -773.856582 where: bonds (distance) C4'-P energy: -147.143 bonds (distance) P-C4' energy: -137.042 flat angles C4'-P-C4' energy: -160.784 flat angles P-C4'-P energy: -112.156 tors. eta vs tors. theta energy: -216.731 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2208.193945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.193945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.557988 (E_RNA) where: Base-Base interactions energy: -1489.415 where: short stacking energy: -638.173 Base-Backbone interact. energy: -3.503 local terms energy: -720.640009 where: bonds (distance) C4'-P energy: -126.188 bonds (distance) P-C4' energy: -135.623 flat angles C4'-P-C4' energy: -149.742 flat angles P-C4'-P energy: -110.003 tors. eta vs tors. theta energy: -199.084 Dist. restrs. and SS energy: 5.364 (S_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: 347 Temperature: 1.050000 Total energy: -2120.868874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.868874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.662665 (E_RNA) where: Base-Base interactions energy: -1430.290 where: short stacking energy: -626.137 Base-Backbone interact. energy: -1.501 local terms energy: -693.871969 where: bonds (distance) C4'-P energy: -111.610 bonds (distance) P-C4' energy: -140.108 flat angles C4'-P-C4' energy: -150.442 flat angles P-C4'-P energy: -109.587 tors. eta vs tors. theta energy: -182.124 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1968.419465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.419465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.092457 (E_RNA) where: Base-Base interactions energy: -1354.657 where: short stacking energy: -578.180 Base-Backbone interact. energy: 2.357 local terms energy: -624.792832 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -118.181 flat angles C4'-P-C4' energy: -129.380 flat angles P-C4'-P energy: -74.946 tors. eta vs tors. theta energy: -187.351 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1796.340251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.340251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.590379 (E_RNA) where: Base-Base interactions energy: -1198.424 where: short stacking energy: -504.627 Base-Backbone interact. energy: 2.931 local terms energy: -604.097420 where: bonds (distance) C4'-P energy: -124.884 bonds (distance) P-C4' energy: -111.399 flat angles C4'-P-C4' energy: -132.145 flat angles P-C4'-P energy: -88.386 tors. eta vs tors. theta energy: -147.284 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1654.920752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.920752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.262105 (E_RNA) where: Base-Base interactions energy: -1118.004 where: short stacking energy: -466.856 Base-Backbone interact. energy: 0.790 local terms energy: -540.047909 where: bonds (distance) C4'-P energy: -93.455 bonds (distance) P-C4' energy: -109.072 flat angles C4'-P-C4' energy: -140.914 flat angles P-C4'-P energy: -81.496 tors. eta vs tors. theta energy: -115.111 Dist. restrs. and SS energy: 2.341 (S_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: 347 Temperature: 1.250000 Total energy: -1457.808684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.808684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.022777 (E_RNA) where: Base-Base interactions energy: -933.374 where: short stacking energy: -416.631 Base-Backbone interact. energy: -0.095 local terms energy: -530.553431 where: bonds (distance) C4'-P energy: -119.619 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -130.345 flat angles P-C4'-P energy: -81.336 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 6.214 (S_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: -1393.365844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.365844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.344649 (E_RNA) where: Base-Base interactions energy: -880.614 where: short stacking energy: -346.701 Base-Backbone interact. energy: -0.329 local terms energy: -516.401559 where: bonds (distance) C4'-P energy: -113.656 bonds (distance) P-C4' energy: -112.233 flat angles C4'-P-C4' energy: -120.946 flat angles P-C4'-P energy: -79.609 tors. eta vs tors. theta energy: -89.957 Dist. restrs. and SS energy: 3.979 (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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1322.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.304185 (E_RNA) where: Base-Base interactions energy: -885.269 where: short stacking energy: -372.248 Base-Backbone interact. energy: 0.641 local terms energy: -452.675697 where: bonds (distance) C4'-P energy: -104.693 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -111.406 flat angles P-C4'-P energy: -63.869 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 14.306 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2487.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.647533 (E_RNA) where: Base-Base interactions energy: -1693.863 where: short stacking energy: -748.176 Base-Backbone interact. energy: -4.897 local terms energy: -795.887505 where: bonds (distance) C4'-P energy: -139.957 bonds (distance) P-C4' energy: -146.037 flat angles C4'-P-C4' energy: -163.454 flat angles P-C4'-P energy: -104.499 tors. eta vs tors. theta energy: -241.940 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2328.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.128178 (E_RNA) where: Base-Base interactions energy: -1613.642 where: short stacking energy: -682.167 Base-Backbone interact. energy: -1.817 local terms energy: -723.668961 where: bonds (distance) C4'-P energy: -123.235 bonds (distance) P-C4' energy: -133.692 flat angles C4'-P-C4' energy: -158.304 flat angles P-C4'-P energy: -96.039 tors. eta vs tors. theta energy: -212.400 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2209.528845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.528845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.202493 (E_RNA) where: Base-Base interactions energy: -1490.360 where: short stacking energy: -656.742 Base-Backbone interact. energy: 1.623 local terms energy: -725.465614 where: bonds (distance) C4'-P energy: -132.269 bonds (distance) P-C4' energy: -127.314 flat angles C4'-P-C4' energy: -147.723 flat angles P-C4'-P energy: -119.110 tors. eta vs tors. theta energy: -199.049 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2144.241079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.241079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.386864 (E_RNA) where: Base-Base interactions energy: -1445.265 where: short stacking energy: -627.778 Base-Backbone interact. energy: 0.650 local terms energy: -704.771977 where: bonds (distance) C4'-P energy: -132.552 bonds (distance) P-C4' energy: -114.081 flat angles C4'-P-C4' energy: -149.677 flat angles P-C4'-P energy: -102.557 tors. eta vs tors. theta energy: -205.906 Dist. restrs. and SS energy: 5.146 (S_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: 348 Temperature: 1.100000 Total energy: -1983.519425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.519425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.384369 (E_RNA) where: Base-Base interactions energy: -1330.526 where: short stacking energy: -580.355 Base-Backbone interact. energy: 0.279 local terms energy: -664.137693 where: bonds (distance) C4'-P energy: -118.772 bonds (distance) P-C4' energy: -132.629 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -107.715 tors. eta vs tors. theta energy: -164.224 Dist. restrs. and SS energy: 10.865 (S_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: 348 Temperature: 1.150000 Total energy: -1764.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.440887 (E_RNA) where: Base-Base interactions energy: -1177.784 where: short stacking energy: -508.831 Base-Backbone interact. energy: -3.988 local terms energy: -584.668628 where: bonds (distance) C4'-P energy: -125.883 bonds (distance) P-C4' energy: -113.859 flat angles C4'-P-C4' energy: -131.850 flat angles P-C4'-P energy: -79.036 tors. eta vs tors. theta energy: -134.041 Dist. restrs. and SS energy: 2.133 (S_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: 348 Temperature: 1.200000 Total energy: -1634.051015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.051015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.101760 (E_RNA) where: Base-Base interactions energy: -1098.053 where: short stacking energy: -458.505 Base-Backbone interact. energy: 1.936 local terms energy: -540.984563 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -120.926 flat angles C4'-P-C4' energy: -119.762 flat angles P-C4'-P energy: -73.441 tors. eta vs tors. theta energy: -116.448 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1488.469428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.469428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.015399 (E_RNA) where: Base-Base interactions energy: -983.001 where: short stacking energy: -417.900 Base-Backbone interact. energy: -2.167 local terms energy: -508.847085 where: bonds (distance) C4'-P energy: -104.990 bonds (distance) P-C4' energy: -109.398 flat angles C4'-P-C4' energy: -117.769 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: 5.546 (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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1419.739561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.739561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.165197 (E_RNA) where: Base-Base interactions energy: -938.321 where: short stacking energy: -387.766 Base-Backbone interact. energy: 3.726 local terms energy: -486.570571 where: bonds (distance) C4'-P energy: -95.942 bonds (distance) P-C4' energy: -101.360 flat angles C4'-P-C4' energy: -124.631 flat angles P-C4'-P energy: -78.244 tors. eta vs tors. theta energy: -86.394 Dist. restrs. and SS energy: 1.426 (S_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: 348 Temperature: 1.350000 Total energy: -1324.914177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.914177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.002823 (E_RNA) where: Base-Base interactions energy: -844.715 where: short stacking energy: -361.557 Base-Backbone interact. energy: 3.329 local terms energy: -488.617071 where: bonds (distance) C4'-P energy: -104.055 bonds (distance) P-C4' energy: -115.859 flat angles C4'-P-C4' energy: -88.421 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 5.089 (S_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: 349 Temperature: 0.900000 Total energy: -2474.764159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.764159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.352959 (E_RNA) where: Base-Base interactions energy: -1700.706 where: short stacking energy: -725.318 Base-Backbone interact. energy: -7.900 local terms energy: -772.746603 where: bonds (distance) C4'-P energy: -141.828 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -158.420 flat angles P-C4'-P energy: -112.036 tors. eta vs tors. theta energy: -228.179 Dist. restrs. and SS energy: 6.589 (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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2323.508137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.508137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.885054 (E_RNA) where: Base-Base interactions energy: -1602.397 where: short stacking energy: -680.539 Base-Backbone interact. energy: -4.492 local terms energy: -727.996527 where: bonds (distance) C4'-P energy: -122.503 bonds (distance) P-C4' energy: -138.559 flat angles C4'-P-C4' energy: -162.482 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -214.618 Dist. restrs. and SS energy: 11.377 (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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2226.406155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.406155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.168171 (E_RNA) where: Base-Base interactions energy: -1513.789 where: short stacking energy: -652.527 Base-Backbone interact. energy: -2.981 local terms energy: -714.399043 where: bonds (distance) C4'-P energy: -133.532 bonds (distance) P-C4' energy: -141.238 flat angles C4'-P-C4' energy: -147.553 flat angles P-C4'-P energy: -93.193 tors. eta vs tors. theta energy: -198.884 Dist. restrs. and SS energy: 4.762 (S_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: 349 Temperature: 1.050000 Total energy: -2107.867558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.867558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.748616 (E_RNA) where: Base-Base interactions energy: -1426.506 where: short stacking energy: -628.879 Base-Backbone interact. energy: 0.706 local terms energy: -687.948722 where: bonds (distance) C4'-P energy: -125.974 bonds (distance) P-C4' energy: -131.186 flat angles C4'-P-C4' energy: -147.895 flat angles P-C4'-P energy: -92.408 tors. eta vs tors. theta energy: -190.486 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1976.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.544485 (E_RNA) where: Base-Base interactions energy: -1324.894 where: short stacking energy: -583.307 Base-Backbone interact. energy: -2.342 local terms energy: -659.309025 where: bonds (distance) C4'-P energy: -106.986 bonds (distance) P-C4' energy: -119.041 flat angles C4'-P-C4' energy: -139.120 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -190.754 Dist. restrs. and SS energy: 9.849 (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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1735.816024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.816024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.779405 (E_RNA) where: Base-Base interactions energy: -1134.212 where: short stacking energy: -463.516 Base-Backbone interact. energy: 2.087 local terms energy: -605.654262 where: bonds (distance) C4'-P energy: -128.402 bonds (distance) P-C4' energy: -135.292 flat angles C4'-P-C4' energy: -131.004 flat angles P-C4'-P energy: -85.910 tors. eta vs tors. theta energy: -125.046 Dist. restrs. and SS energy: 1.963 (S_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: 349 Temperature: 1.200000 Total energy: -1685.858550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.858550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.756204 (E_RNA) where: Base-Base interactions energy: -1127.370 where: short stacking energy: -501.241 Base-Backbone interact. energy: -0.420 local terms energy: -560.966129 where: bonds (distance) C4'-P energy: -105.308 bonds (distance) P-C4' energy: -105.747 flat angles C4'-P-C4' energy: -137.979 flat angles P-C4'-P energy: -75.052 tors. eta vs tors. theta energy: -136.881 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1474.367282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.367282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.125210 (E_RNA) where: Base-Base interactions energy: -941.871 where: short stacking energy: -418.131 Base-Backbone interact. energy: -2.688 local terms energy: -541.565678 where: bonds (distance) C4'-P energy: -138.812 bonds (distance) P-C4' energy: -123.132 flat angles C4'-P-C4' energy: -124.686 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -90.090 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1403.825510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.825510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.057939 (E_RNA) where: Base-Base interactions energy: -915.183 where: short stacking energy: -383.257 Base-Backbone interact. energy: -2.834 local terms energy: -493.040477 where: bonds (distance) C4'-P energy: -98.989 bonds (distance) P-C4' energy: -104.048 flat angles C4'-P-C4' energy: -107.842 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -114.087 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1245.160393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.160393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.364471 (E_RNA) where: Base-Base interactions energy: -822.484 where: short stacking energy: -338.682 Base-Backbone interact. energy: -4.504 local terms energy: -430.376658 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -89.383 flat angles C4'-P-C4' energy: -107.957 flat angles P-C4'-P energy: -75.257 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: 12.204 (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: 350 Temperature: 0.900000 Total energy: -2450.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.092607 (E_RNA) where: Base-Base interactions energy: -1680.947 where: short stacking energy: -733.855 Base-Backbone interact. energy: -1.888 local terms energy: -774.257261 where: bonds (distance) C4'-P energy: -129.348 bonds (distance) P-C4' energy: -146.444 flat angles C4'-P-C4' energy: -166.866 flat angles P-C4'-P energy: -98.426 tors. eta vs tors. theta energy: -233.173 Dist. restrs. and SS energy: 6.491 (S_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: -2362.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.045161 (E_RNA) where: Base-Base interactions energy: -1641.159 where: short stacking energy: -684.662 Base-Backbone interact. energy: -4.183 local terms energy: -724.703559 where: bonds (distance) C4'-P energy: -133.935 bonds (distance) P-C4' energy: -134.249 flat angles C4'-P-C4' energy: -151.859 flat angles P-C4'-P energy: -94.047 tors. eta vs tors. theta energy: -210.614 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2204.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.461951 (E_RNA) where: Base-Base interactions energy: -1488.560 where: short stacking energy: -623.669 Base-Backbone interact. energy: -1.933 local terms energy: -718.969700 where: bonds (distance) C4'-P energy: -122.543 bonds (distance) P-C4' energy: -136.210 flat angles C4'-P-C4' energy: -148.371 flat angles P-C4'-P energy: -105.961 tors. eta vs tors. theta energy: -205.885 Dist. restrs. and SS energy: 4.758 (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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2154.845047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.845047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.384272 (E_RNA) where: Base-Base interactions energy: -1495.901 where: short stacking energy: -633.835 Base-Backbone interact. energy: -2.853 local terms energy: -665.630591 where: bonds (distance) C4'-P energy: -130.638 bonds (distance) P-C4' energy: -115.647 flat angles C4'-P-C4' energy: -140.282 flat angles P-C4'-P energy: -99.260 tors. eta vs tors. theta energy: -179.804 Dist. restrs. and SS energy: 9.539 (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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2007.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.623664 (E_RNA) where: Base-Base interactions energy: -1354.542 where: short stacking energy: -569.940 Base-Backbone interact. energy: -0.053 local terms energy: -660.029105 where: bonds (distance) C4'-P energy: -123.641 bonds (distance) P-C4' energy: -136.289 flat angles C4'-P-C4' energy: -143.461 flat angles P-C4'-P energy: -88.953 tors. eta vs tors. theta energy: -167.684 Dist. restrs. and SS energy: 7.085 (S_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: 350 Temperature: 1.150000 Total energy: -1768.253946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.253946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.522873 (E_RNA) where: Base-Base interactions energy: -1179.113 where: short stacking energy: -469.947 Base-Backbone interact. energy: 0.888 local terms energy: -592.297979 where: bonds (distance) C4'-P energy: -120.650 bonds (distance) P-C4' energy: -134.353 flat angles C4'-P-C4' energy: -126.937 flat angles P-C4'-P energy: -85.185 tors. eta vs tors. theta energy: -125.173 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1587.599418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.599418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.248950 (E_RNA) where: Base-Base interactions energy: -1036.541 where: short stacking energy: -462.004 Base-Backbone interact. energy: 1.182 local terms energy: -559.889669 where: bonds (distance) C4'-P energy: -124.459 bonds (distance) P-C4' energy: -117.527 flat angles C4'-P-C4' energy: -125.599 flat angles P-C4'-P energy: -82.278 tors. eta vs tors. theta energy: -110.028 Dist. restrs. and SS energy: 7.650 (S_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: 350 Temperature: 1.250000 Total energy: -1523.519075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.519075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.590325 (E_RNA) where: Base-Base interactions energy: -1037.559 where: short stacking energy: -428.467 Base-Backbone interact. energy: 0.665 local terms energy: -488.696585 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -116.734 flat angles C4'-P-C4' energy: -87.161 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -94.031 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1428.125713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.125713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.768661 (E_RNA) where: Base-Base interactions energy: -896.308 where: short stacking energy: -374.072 Base-Backbone interact. energy: -1.967 local terms energy: -535.492797 where: bonds (distance) C4'-P energy: -121.007 bonds (distance) P-C4' energy: -125.292 flat angles C4'-P-C4' energy: -106.587 flat angles P-C4'-P energy: -90.790 tors. eta vs tors. theta energy: -91.817 Dist. restrs. and SS energy: 5.643 (S_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: 350 Temperature: 1.350000 Total energy: -1287.137488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.137488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.709280 (E_RNA) where: Base-Base interactions energy: -862.666 where: short stacking energy: -358.901 Base-Backbone interact. energy: 11.994 local terms energy: -453.036753 where: bonds (distance) C4'-P energy: -102.105 bonds (distance) P-C4' energy: -121.835 flat angles C4'-P-C4' energy: -115.930 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 16.572 (S_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: -2448.604777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.604777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.604248 (E_RNA) where: Base-Base interactions energy: -1650.962 where: short stacking energy: -689.523 Base-Backbone interact. energy: -4.066 local terms energy: -801.576910 where: bonds (distance) C4'-P energy: -133.155 bonds (distance) P-C4' energy: -149.872 flat angles C4'-P-C4' energy: -175.459 flat angles P-C4'-P energy: -112.634 tors. eta vs tors. theta energy: -230.456 Dist. restrs. and SS energy: 7.999 (S_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: -2350.706986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.706986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.715216 (E_RNA) where: Base-Base interactions energy: -1616.926 where: short stacking energy: -668.452 Base-Backbone interact. energy: -6.783 local terms energy: -736.005885 where: bonds (distance) C4'-P energy: -129.921 bonds (distance) P-C4' energy: -144.268 flat angles C4'-P-C4' energy: -150.382 flat angles P-C4'-P energy: -102.840 tors. eta vs tors. theta energy: -208.596 Dist. restrs. and SS energy: 9.008 (S_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: -2236.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.863893 (E_RNA) where: Base-Base interactions energy: -1531.685 where: short stacking energy: -671.674 Base-Backbone interact. energy: -0.706 local terms energy: -708.473072 where: bonds (distance) C4'-P energy: -132.253 bonds (distance) P-C4' energy: -133.071 flat angles C4'-P-C4' energy: -140.086 flat angles P-C4'-P energy: -95.453 tors. eta vs tors. theta energy: -207.611 Dist. restrs. and SS energy: 3.922 (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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2001.953204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.953204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.764910 (E_RNA) where: Base-Base interactions energy: -1335.635 where: short stacking energy: -574.384 Base-Backbone interact. energy: -1.726 local terms energy: -670.403311 where: bonds (distance) C4'-P energy: -137.952 bonds (distance) P-C4' energy: -137.404 flat angles C4'-P-C4' energy: -133.594 flat angles P-C4'-P energy: -92.662 tors. eta vs tors. theta energy: -168.791 Dist. restrs. and SS energy: 5.812 (S_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: 351 Temperature: 1.100000 Total energy: -2046.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.977424 (E_RNA) where: Base-Base interactions energy: -1387.298 where: short stacking energy: -602.170 Base-Backbone interact. energy: -1.480 local terms energy: -666.200164 where: bonds (distance) C4'-P energy: -130.317 bonds (distance) P-C4' energy: -130.711 flat angles C4'-P-C4' energy: -141.816 flat angles P-C4'-P energy: -86.745 tors. eta vs tors. theta energy: -176.611 Dist. restrs. and SS energy: 8.609 (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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1761.365097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.365097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.698205 (E_RNA) where: Base-Base interactions energy: -1165.707 where: short stacking energy: -475.997 Base-Backbone interact. energy: -0.541 local terms energy: -597.450416 where: bonds (distance) C4'-P energy: -122.352 bonds (distance) P-C4' energy: -133.864 flat angles C4'-P-C4' energy: -114.432 flat angles P-C4'-P energy: -83.300 tors. eta vs tors. theta energy: -143.502 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1645.016548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.016548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.943284 (E_RNA) where: Base-Base interactions energy: -1084.453 where: short stacking energy: -483.571 Base-Backbone interact. energy: -2.178 local terms energy: -561.312162 where: bonds (distance) C4'-P energy: -116.483 bonds (distance) P-C4' energy: -117.359 flat angles C4'-P-C4' energy: -140.776 flat angles P-C4'-P energy: -69.568 tors. eta vs tors. theta energy: -117.127 Dist. restrs. and SS energy: 2.927 (S_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: 351 Temperature: 1.250000 Total energy: -1505.419373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.419373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.123278 (E_RNA) where: Base-Base interactions energy: -992.919 where: short stacking energy: -427.563 Base-Backbone interact. energy: 1.326 local terms energy: -521.529556 where: bonds (distance) C4'-P energy: -109.175 bonds (distance) P-C4' energy: -117.426 flat angles C4'-P-C4' energy: -117.432 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -107.752 Dist. restrs. and SS energy: 7.704 (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: 351 Temperature: 1.300000 Total energy: -1388.701409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.701409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.278613 (E_RNA) where: Base-Base interactions energy: -911.023 where: short stacking energy: -375.822 Base-Backbone interact. energy: 0.750 local terms energy: -482.005965 where: bonds (distance) C4'-P energy: -104.164 bonds (distance) P-C4' energy: -115.333 flat angles C4'-P-C4' energy: -96.699 flat angles P-C4'-P energy: -85.258 tors. eta vs tors. theta energy: -80.552 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1349.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.681435 (E_RNA) where: Base-Base interactions energy: -903.151 where: short stacking energy: -350.711 Base-Backbone interact. energy: -0.219 local terms energy: -453.311610 where: bonds (distance) C4'-P energy: -106.717 bonds (distance) P-C4' energy: -108.415 flat angles C4'-P-C4' energy: -107.946 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: 7.330 (S_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: -2418.776145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.776145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.951445 (E_RNA) where: Base-Base interactions energy: -1642.108 where: short stacking energy: -691.712 Base-Backbone interact. energy: -6.690 local terms energy: -781.152986 where: bonds (distance) C4'-P energy: -143.066 bonds (distance) P-C4' energy: -133.942 flat angles C4'-P-C4' energy: -167.865 flat angles P-C4'-P energy: -105.230 tors. eta vs tors. theta energy: -231.050 Dist. restrs. and SS energy: 11.175 (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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2364.591177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.591177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.262642 (E_RNA) where: Base-Base interactions energy: -1622.846 where: short stacking energy: -678.444 Base-Backbone interact. energy: -9.633 local terms energy: -740.783863 where: bonds (distance) C4'-P energy: -151.637 bonds (distance) P-C4' energy: -138.620 flat angles C4'-P-C4' energy: -147.371 flat angles P-C4'-P energy: -99.743 tors. eta vs tors. theta energy: -203.413 Dist. restrs. and SS energy: 8.671 (S_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: -2195.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.929785 (E_RNA) where: Base-Base interactions energy: -1485.610 where: short stacking energy: -636.066 Base-Backbone interact. energy: -1.888 local terms energy: -709.431344 where: bonds (distance) C4'-P energy: -124.108 bonds (distance) P-C4' energy: -119.015 flat angles C4'-P-C4' energy: -155.745 flat angles P-C4'-P energy: -101.954 tors. eta vs tors. theta energy: -208.609 Dist. restrs. and SS energy: 1.168 (S_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: -1986.536090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.536090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.643493 (E_RNA) where: Base-Base interactions energy: -1367.128 where: short stacking energy: -578.770 Base-Backbone interact. energy: -1.790 local terms energy: -627.725680 where: bonds (distance) C4'-P energy: -121.440 bonds (distance) P-C4' energy: -131.201 flat angles C4'-P-C4' energy: -127.782 flat angles P-C4'-P energy: -81.622 tors. eta vs tors. theta energy: -165.680 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2075.677090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.677090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.012873 (E_RNA) where: Base-Base interactions energy: -1437.540 where: short stacking energy: -619.106 Base-Backbone interact. energy: -1.163 local terms energy: -646.309649 where: bonds (distance) C4'-P energy: -113.689 bonds (distance) P-C4' energy: -112.655 flat angles C4'-P-C4' energy: -148.368 flat angles P-C4'-P energy: -80.971 tors. eta vs tors. theta energy: -190.627 Dist. restrs. and SS energy: 9.336 (S_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: 352 Temperature: 1.150000 Total energy: -1765.359996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.285829 (E_RNA) where: Base-Base interactions energy: -1163.297 where: short stacking energy: -497.187 Base-Backbone interact. energy: -3.165 local terms energy: -603.823874 where: bonds (distance) C4'-P energy: -119.082 bonds (distance) P-C4' energy: -132.395 flat angles C4'-P-C4' energy: -108.723 flat angles P-C4'-P energy: -95.653 tors. eta vs tors. theta energy: -147.972 Dist. restrs. and SS energy: 4.926 (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: 352 Temperature: 1.200000 Total energy: -1635.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.056489 (E_RNA) where: Base-Base interactions energy: -1069.471 where: short stacking energy: -461.712 Base-Backbone interact. energy: -0.156 local terms energy: -568.429287 where: bonds (distance) C4'-P energy: -117.249 bonds (distance) P-C4' energy: -122.436 flat angles C4'-P-C4' energy: -131.807 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -122.455 Dist. restrs. and SS energy: 2.248 (S_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: 352 Temperature: 1.250000 Total energy: -1529.400124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.400124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.678843 (E_RNA) where: Base-Base interactions energy: -985.786 where: short stacking energy: -431.760 Base-Backbone interact. energy: 2.916 local terms energy: -550.808920 where: bonds (distance) C4'-P energy: -115.969 bonds (distance) P-C4' energy: -118.699 flat angles C4'-P-C4' energy: -123.009 flat angles P-C4'-P energy: -89.298 tors. eta vs tors. theta energy: -103.834 Dist. restrs. and SS energy: 4.279 (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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1453.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.804221 (E_RNA) where: Base-Base interactions energy: -958.602 where: short stacking energy: -366.346 Base-Backbone interact. energy: 6.729 local terms energy: -506.931194 where: bonds (distance) C4'-P energy: -106.797 bonds (distance) P-C4' energy: -121.431 flat angles C4'-P-C4' energy: -109.750 flat angles P-C4'-P energy: -85.287 tors. eta vs tors. theta energy: -83.667 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1367.297778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.297778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.317276 (E_RNA) where: Base-Base interactions energy: -901.093 where: short stacking energy: -374.623 Base-Backbone interact. energy: -2.099 local terms energy: -467.126146 where: bonds (distance) C4'-P energy: -90.524 bonds (distance) P-C4' energy: -107.417 flat angles C4'-P-C4' energy: -119.297 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -84.458 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2445.940721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.940721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.707878 (E_RNA) where: Base-Base interactions energy: -1657.983 where: short stacking energy: -750.483 Base-Backbone interact. energy: 0.094 local terms energy: -796.818646 where: bonds (distance) C4'-P energy: -138.308 bonds (distance) P-C4' energy: -143.610 flat angles C4'-P-C4' energy: -165.900 flat angles P-C4'-P energy: -102.231 tors. eta vs tors. theta energy: -246.769 Dist. restrs. and SS energy: 8.767 (S_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: -2348.438968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.438968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.339387 (E_RNA) where: Base-Base interactions energy: -1601.891 where: short stacking energy: -653.331 Base-Backbone interact. energy: -6.226 local terms energy: -747.222867 where: bonds (distance) C4'-P energy: -149.562 bonds (distance) P-C4' energy: -126.294 flat angles C4'-P-C4' energy: -150.400 flat angles P-C4'-P energy: -100.943 tors. eta vs tors. theta energy: -220.023 Dist. restrs. and SS energy: 6.900 (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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2171.611148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.611148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.823590 (E_RNA) where: Base-Base interactions energy: -1484.188 where: short stacking energy: -648.985 Base-Backbone interact. energy: -3.539 local terms energy: -685.096786 where: bonds (distance) C4'-P energy: -110.069 bonds (distance) P-C4' energy: -111.201 flat angles C4'-P-C4' energy: -157.601 flat angles P-C4'-P energy: -107.308 tors. eta vs tors. theta energy: -198.917 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2113.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.694878 (E_RNA) where: Base-Base interactions energy: -1447.269 where: short stacking energy: -607.910 Base-Backbone interact. energy: 2.799 local terms energy: -678.224888 where: bonds (distance) C4'-P energy: -120.618 bonds (distance) P-C4' energy: -141.628 flat angles C4'-P-C4' energy: -131.669 flat angles P-C4'-P energy: -97.772 tors. eta vs tors. theta energy: -186.538 Dist. restrs. and SS energy: 9.019 (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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2058.570654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.570654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.347172 (E_RNA) where: Base-Base interactions energy: -1360.842 where: short stacking energy: -603.001 Base-Backbone interact. energy: -4.210 local terms energy: -700.294397 where: bonds (distance) C4'-P energy: -120.674 bonds (distance) P-C4' energy: -134.552 flat angles C4'-P-C4' energy: -161.837 flat angles P-C4'-P energy: -96.861 tors. eta vs tors. theta energy: -186.371 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1760.473506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.473506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.852716 (E_RNA) where: Base-Base interactions energy: -1177.501 where: short stacking energy: -496.420 Base-Backbone interact. energy: -2.009 local terms energy: -585.342333 where: bonds (distance) C4'-P energy: -119.054 bonds (distance) P-C4' energy: -115.825 flat angles C4'-P-C4' energy: -137.074 flat angles P-C4'-P energy: -84.473 tors. eta vs tors. theta energy: -128.915 Dist. restrs. and SS energy: 4.379 (S_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: 353 Temperature: 1.200000 Total energy: -1618.198455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.198455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.308393 (E_RNA) where: Base-Base interactions energy: -1050.930 where: short stacking energy: -458.581 Base-Backbone interact. energy: 0.305 local terms energy: -571.683454 where: bonds (distance) C4'-P energy: -119.989 bonds (distance) P-C4' energy: -115.519 flat angles C4'-P-C4' energy: -137.247 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -129.324 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1471.910736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.910736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.841969 (E_RNA) where: Base-Base interactions energy: -949.853 where: short stacking energy: -400.187 Base-Backbone interact. energy: -0.170 local terms energy: -527.819003 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -133.075 flat angles C4'-P-C4' energy: -114.200 flat angles P-C4'-P energy: -65.901 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1471.327211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.327211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.718651 (E_RNA) where: Base-Base interactions energy: -988.534 where: short stacking energy: -403.656 Base-Backbone interact. energy: -2.319 local terms energy: -485.866094 where: bonds (distance) C4'-P energy: -103.181 bonds (distance) P-C4' energy: -112.529 flat angles C4'-P-C4' energy: -109.528 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -98.383 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1375.558197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.558197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.450542 (E_RNA) where: Base-Base interactions energy: -885.971 where: short stacking energy: -383.561 Base-Backbone interact. energy: -0.949 local terms energy: -497.530198 where: bonds (distance) C4'-P energy: -105.208 bonds (distance) P-C4' energy: -102.050 flat angles C4'-P-C4' energy: -115.061 flat angles P-C4'-P energy: -78.714 tors. eta vs tors. theta energy: -96.497 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2460.170773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.170773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.872639 (E_RNA) where: Base-Base interactions energy: -1695.406 where: short stacking energy: -742.847 Base-Backbone interact. energy: -3.590 local terms energy: -771.877141 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -126.538 flat angles C4'-P-C4' energy: -163.638 flat angles P-C4'-P energy: -109.473 tors. eta vs tors. theta energy: -240.029 Dist. restrs. and SS energy: 10.702 (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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2341.558799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.558799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.336125 (E_RNA) where: Base-Base interactions energy: -1611.556 where: short stacking energy: -701.258 Base-Backbone interact. energy: -2.928 local terms energy: -735.852923 where: bonds (distance) C4'-P energy: -135.092 bonds (distance) P-C4' energy: -127.556 flat angles C4'-P-C4' energy: -157.144 flat angles P-C4'-P energy: -99.621 tors. eta vs tors. theta energy: -216.440 Dist. restrs. and SS energy: 8.777 (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: 354 Temperature: 1.000000 Total energy: -2182.937133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.937133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.488910 (E_RNA) where: Base-Base interactions energy: -1451.713 where: short stacking energy: -665.512 Base-Backbone interact. energy: -1.999 local terms energy: -730.776374 where: bonds (distance) C4'-P energy: -122.051 bonds (distance) P-C4' energy: -136.515 flat angles C4'-P-C4' energy: -164.866 flat angles P-C4'-P energy: -103.484 tors. eta vs tors. theta energy: -203.860 Dist. restrs. and SS energy: 1.552 (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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2136.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.331973 (E_RNA) where: Base-Base interactions energy: -1465.133 where: short stacking energy: -605.616 Base-Backbone interact. energy: -2.708 local terms energy: -676.490538 where: bonds (distance) C4'-P energy: -123.681 bonds (distance) P-C4' energy: -131.825 flat angles C4'-P-C4' energy: -145.732 flat angles P-C4'-P energy: -96.150 tors. eta vs tors. theta energy: -179.103 Dist. restrs. and SS energy: 7.924 (S_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: 354 Temperature: 1.100000 Total energy: -2018.918001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.918001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.292009 (E_RNA) where: Base-Base interactions energy: -1367.494 where: short stacking energy: -603.322 Base-Backbone interact. energy: -3.101 local terms energy: -655.696931 where: bonds (distance) C4'-P energy: -118.707 bonds (distance) P-C4' energy: -117.971 flat angles C4'-P-C4' energy: -136.350 flat angles P-C4'-P energy: -88.961 tors. eta vs tors. theta energy: -193.708 Dist. restrs. and SS energy: 7.374 (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: 354 Temperature: 1.150000 Total energy: -1698.291050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.291050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.531762 (E_RNA) where: Base-Base interactions energy: -1115.571 where: short stacking energy: -494.166 Base-Backbone interact. energy: -2.529 local terms energy: -586.431965 where: bonds (distance) C4'-P energy: -138.516 bonds (distance) P-C4' energy: -137.174 flat angles C4'-P-C4' energy: -118.032 flat angles P-C4'-P energy: -66.998 tors. eta vs tors. theta energy: -125.712 Dist. restrs. and SS energy: 6.241 (S_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: 354 Temperature: 1.200000 Total energy: -1524.577882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.577882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.626814 (E_RNA) where: Base-Base interactions energy: -962.335 where: short stacking energy: -403.259 Base-Backbone interact. energy: -2.122 local terms energy: -570.169193 where: bonds (distance) C4'-P energy: -126.058 bonds (distance) P-C4' energy: -117.975 flat angles C4'-P-C4' energy: -122.168 flat angles P-C4'-P energy: -83.778 tors. eta vs tors. theta energy: -120.191 Dist. restrs. and SS energy: 10.049 (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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1468.250363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.250363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.502510 (E_RNA) where: Base-Base interactions energy: -979.452 where: short stacking energy: -412.299 Base-Backbone interact. energy: 9.370 local terms energy: -502.420652 where: bonds (distance) C4'-P energy: -95.917 bonds (distance) P-C4' energy: -118.707 flat angles C4'-P-C4' energy: -117.352 flat angles P-C4'-P energy: -73.505 tors. eta vs tors. theta energy: -96.939 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1435.931104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.931104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.371813 (E_RNA) where: Base-Base interactions energy: -957.282 where: short stacking energy: -394.350 Base-Backbone interact. energy: -1.763 local terms energy: -481.327445 where: bonds (distance) C4'-P energy: -102.305 bonds (distance) P-C4' energy: -114.709 flat angles C4'-P-C4' energy: -97.528 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -109.838 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1299.523791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.523791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.951334 (E_RNA) where: Base-Base interactions energy: -837.839 where: short stacking energy: -362.389 Base-Backbone interact. energy: -2.456 local terms energy: -467.656405 where: bonds (distance) C4'-P energy: -93.844 bonds (distance) P-C4' energy: -125.811 flat angles C4'-P-C4' energy: -118.365 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 8.428 (S_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: -2449.282233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.282233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.638054 (E_RNA) where: Base-Base interactions energy: -1654.174 where: short stacking energy: -743.903 Base-Backbone interact. energy: -5.177 local terms energy: -794.286648 where: bonds (distance) C4'-P energy: -134.829 bonds (distance) P-C4' energy: -151.943 flat angles C4'-P-C4' energy: -161.386 flat angles P-C4'-P energy: -104.511 tors. eta vs tors. theta energy: -241.618 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: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2367.838703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.838703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.062724 (E_RNA) where: Base-Base interactions energy: -1648.609 where: short stacking energy: -687.220 Base-Backbone interact. energy: -3.305 local terms energy: -726.149549 where: bonds (distance) C4'-P energy: -108.595 bonds (distance) P-C4' energy: -125.281 flat angles C4'-P-C4' energy: -162.579 flat angles P-C4'-P energy: -112.951 tors. eta vs tors. theta energy: -216.744 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: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2204.329077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.329077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.917175 (E_RNA) where: Base-Base interactions energy: -1475.044 where: short stacking energy: -642.587 Base-Backbone interact. energy: -0.160 local terms energy: -731.712539 where: bonds (distance) C4'-P energy: -128.767 bonds (distance) P-C4' energy: -137.879 flat angles C4'-P-C4' energy: -157.309 flat angles P-C4'-P energy: -98.204 tors. eta vs tors. theta energy: -209.554 Dist. restrs. and SS energy: 2.588 (S_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: 355 Temperature: 1.050000 Total energy: -2125.965189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.965189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.335436 (E_RNA) where: Base-Base interactions energy: -1434.783 where: short stacking energy: -627.643 Base-Backbone interact. energy: -2.810 local terms energy: -694.742346 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -126.913 flat angles C4'-P-C4' energy: -155.314 flat angles P-C4'-P energy: -98.067 tors. eta vs tors. theta energy: -197.865 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2031.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.580037 (E_RNA) where: Base-Base interactions energy: -1374.383 where: short stacking energy: -600.420 Base-Backbone interact. energy: -1.712 local terms energy: -661.484848 where: bonds (distance) C4'-P energy: -111.092 bonds (distance) P-C4' energy: -129.690 flat angles C4'-P-C4' energy: -154.424 flat angles P-C4'-P energy: -92.312 tors. eta vs tors. theta energy: -173.968 Dist. restrs. and SS energy: 6.207 (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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1765.341961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.341961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.417100 (E_RNA) where: Base-Base interactions energy: -1162.516 where: short stacking energy: -536.267 Base-Backbone interact. energy: -3.276 local terms energy: -603.625566 where: bonds (distance) C4'-P energy: -108.811 bonds (distance) P-C4' energy: -120.746 flat angles C4'-P-C4' energy: -147.274 flat angles P-C4'-P energy: -82.388 tors. eta vs tors. theta energy: -144.405 Dist. restrs. and SS energy: 4.075 (S_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: 355 Temperature: 1.200000 Total energy: -1579.575285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.575285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.219160 (E_RNA) where: Base-Base interactions energy: -1027.888 where: short stacking energy: -460.664 Base-Backbone interact. energy: 0.100 local terms energy: -556.430981 where: bonds (distance) C4'-P energy: -105.648 bonds (distance) P-C4' energy: -130.576 flat angles C4'-P-C4' energy: -123.925 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -120.358 Dist. restrs. and SS energy: 4.644 (S_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: 355 Temperature: 1.250000 Total energy: -1495.978997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.978997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.176635 (E_RNA) where: Base-Base interactions energy: -982.755 where: short stacking energy: -427.064 Base-Backbone interact. energy: 11.222 local terms energy: -529.643559 where: bonds (distance) C4'-P energy: -121.256 bonds (distance) P-C4' energy: -108.897 flat angles C4'-P-C4' energy: -124.806 flat angles P-C4'-P energy: -80.809 tors. eta vs tors. theta energy: -93.875 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1416.807303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.807303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.785101 (E_RNA) where: Base-Base interactions energy: -919.875 where: short stacking energy: -390.736 Base-Backbone interact. energy: 4.848 local terms energy: -506.757340 where: bonds (distance) C4'-P energy: -115.542 bonds (distance) P-C4' energy: -130.046 flat angles C4'-P-C4' energy: -110.041 flat angles P-C4'-P energy: -68.099 tors. eta vs tors. theta energy: -83.029 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: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1363.910166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.910166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.900977 (E_RNA) where: Base-Base interactions energy: -905.717 where: short stacking energy: -392.410 Base-Backbone interact. energy: 3.647 local terms energy: -464.830550 where: bonds (distance) C4'-P energy: -113.126 bonds (distance) P-C4' energy: -100.690 flat angles C4'-P-C4' energy: -109.212 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -86.539 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2460.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.340437 (E_RNA) where: Base-Base interactions energy: -1658.088 where: short stacking energy: -759.804 Base-Backbone interact. energy: -6.551 local terms energy: -802.701063 where: bonds (distance) C4'-P energy: -135.412 bonds (distance) P-C4' energy: -150.760 flat angles C4'-P-C4' energy: -164.209 flat angles P-C4'-P energy: -116.200 tors. eta vs tors. theta energy: -236.120 Dist. restrs. and SS energy: 6.993 (S_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: -2373.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.360666 (E_RNA) where: Base-Base interactions energy: -1639.463 where: short stacking energy: -693.659 Base-Backbone interact. energy: -6.646 local terms energy: -737.251551 where: bonds (distance) C4'-P energy: -147.094 bonds (distance) P-C4' energy: -128.462 flat angles C4'-P-C4' energy: -149.676 flat angles P-C4'-P energy: -104.773 tors. eta vs tors. theta energy: -207.246 Dist. restrs. and SS energy: 9.722 (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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2206.844641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.844641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.667485 (E_RNA) where: Base-Base interactions energy: -1487.521 where: short stacking energy: -657.485 Base-Backbone interact. energy: -1.135 local terms energy: -720.011223 where: bonds (distance) C4'-P energy: -127.194 bonds (distance) P-C4' energy: -132.058 flat angles C4'-P-C4' energy: -152.999 flat angles P-C4'-P energy: -105.721 tors. eta vs tors. theta energy: -202.038 Dist. restrs. and SS energy: 1.823 (S_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: 356 Temperature: 1.050000 Total energy: -2152.736644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.736644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.016445 (E_RNA) where: Base-Base interactions energy: -1466.791 where: short stacking energy: -615.525 Base-Backbone interact. energy: -1.010 local terms energy: -694.215615 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -133.936 flat angles C4'-P-C4' energy: -143.178 flat angles P-C4'-P energy: -95.608 tors. eta vs tors. theta energy: -186.382 Dist. restrs. and SS energy: 9.280 (S_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: 356 Temperature: 1.100000 Total energy: -2012.658732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.658732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.357717 (E_RNA) where: Base-Base interactions energy: -1354.976 where: short stacking energy: -590.447 Base-Backbone interact. energy: -3.780 local terms energy: -658.601686 where: bonds (distance) C4'-P energy: -118.744 bonds (distance) P-C4' energy: -108.691 flat angles C4'-P-C4' energy: -148.212 flat angles P-C4'-P energy: -91.399 tors. eta vs tors. theta energy: -191.556 Dist. restrs. and SS energy: 4.699 (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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1820.362431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.362431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.620880 (E_RNA) where: Base-Base interactions energy: -1186.633 where: short stacking energy: -523.834 Base-Backbone interact. energy: -2.515 local terms energy: -633.472923 where: bonds (distance) C4'-P energy: -113.178 bonds (distance) P-C4' energy: -129.171 flat angles C4'-P-C4' energy: -147.096 flat angles P-C4'-P energy: -87.928 tors. eta vs tors. theta energy: -156.100 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: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1593.689961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.689961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.075054 (E_RNA) where: Base-Base interactions energy: -1060.488 where: short stacking energy: -486.588 Base-Backbone interact. energy: -0.458 local terms energy: -537.129777 where: bonds (distance) C4'-P energy: -111.667 bonds (distance) P-C4' energy: -113.042 flat angles C4'-P-C4' energy: -128.923 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -121.890 Dist. restrs. and SS energy: 4.385 (S_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: 356 Temperature: 1.250000 Total energy: -1500.525598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.525598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.804242 (E_RNA) where: Base-Base interactions energy: -978.936 where: short stacking energy: -436.786 Base-Backbone interact. energy: 1.334 local terms energy: -528.201699 where: bonds (distance) C4'-P energy: -95.765 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -108.211 flat angles P-C4'-P energy: -80.630 tors. eta vs tors. theta energy: -120.090 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1398.787756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.566905 (E_RNA) where: Base-Base interactions energy: -918.956 where: short stacking energy: -396.246 Base-Backbone interact. energy: -4.267 local terms energy: -483.343086 where: bonds (distance) C4'-P energy: -90.699 bonds (distance) P-C4' energy: -102.421 flat angles C4'-P-C4' energy: -118.454 flat angles P-C4'-P energy: -75.190 tors. eta vs tors. theta energy: -96.579 Dist. restrs. and SS energy: 7.779 (S_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: -1381.216326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.216326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.944746 (E_RNA) where: Base-Base interactions energy: -905.655 where: short stacking energy: -354.509 Base-Backbone interact. energy: -2.371 local terms energy: -477.919087 where: bonds (distance) C4'-P energy: -94.421 bonds (distance) P-C4' energy: -108.052 flat angles C4'-P-C4' energy: -115.783 flat angles P-C4'-P energy: -64.312 tors. eta vs tors. theta energy: -95.351 Dist. restrs. and SS energy: 4.728 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2433.245611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.245611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.223152 (E_RNA) where: Base-Base interactions energy: -1656.898 where: short stacking energy: -722.497 Base-Backbone interact. energy: -2.669 local terms energy: -782.656149 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -137.185 flat angles C4'-P-C4' energy: -155.335 flat angles P-C4'-P energy: -104.988 tors. eta vs tors. theta energy: -236.522 Dist. restrs. and SS energy: 8.978 (S_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: -2310.052676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.052676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.307347 (E_RNA) where: Base-Base interactions energy: -1618.701 where: short stacking energy: -667.343 Base-Backbone interact. energy: -7.746 local terms energy: -691.860868 where: bonds (distance) C4'-P energy: -109.350 bonds (distance) P-C4' energy: -132.365 flat angles C4'-P-C4' energy: -148.905 flat angles P-C4'-P energy: -98.325 tors. eta vs tors. theta energy: -202.917 Dist. restrs. and SS energy: 8.255 (S_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: -2157.894935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.894935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.887512 (E_RNA) where: Base-Base interactions energy: -1456.303 where: short stacking energy: -611.559 Base-Backbone interact. energy: -1.605 local terms energy: -701.979471 where: bonds (distance) C4'-P energy: -133.934 bonds (distance) P-C4' energy: -130.191 flat angles C4'-P-C4' energy: -144.461 flat angles P-C4'-P energy: -97.640 tors. eta vs tors. theta energy: -195.753 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2156.821521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.821521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.195592 (E_RNA) where: Base-Base interactions energy: -1476.834 where: short stacking energy: -631.273 Base-Backbone interact. energy: -5.912 local terms energy: -681.449141 where: bonds (distance) C4'-P energy: -132.078 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -144.325 flat angles P-C4'-P energy: -91.838 tors. eta vs tors. theta energy: -184.335 Dist. restrs. and SS energy: 7.374 (S_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: 357 Temperature: 1.100000 Total energy: -2045.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.967126 (E_RNA) where: Base-Base interactions energy: -1390.527 where: short stacking energy: -602.252 Base-Backbone interact. energy: 0.271 local terms energy: -663.710282 where: bonds (distance) C4'-P energy: -122.420 bonds (distance) P-C4' energy: -116.040 flat angles C4'-P-C4' energy: -150.006 flat angles P-C4'-P energy: -93.994 tors. eta vs tors. theta energy: -181.250 Dist. restrs. and SS energy: 8.443 (S_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: 357 Temperature: 1.150000 Total energy: -1875.273496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.273496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.616580 (E_RNA) where: Base-Base interactions energy: -1226.788 where: short stacking energy: -523.799 Base-Backbone interact. energy: -3.144 local terms energy: -647.684915 where: bonds (distance) C4'-P energy: -132.869 bonds (distance) P-C4' energy: -125.516 flat angles C4'-P-C4' energy: -142.063 flat angles P-C4'-P energy: -89.973 tors. eta vs tors. theta energy: -157.264 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1607.814707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.814707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.255439 (E_RNA) where: Base-Base interactions energy: -1028.280 where: short stacking energy: -458.717 Base-Backbone interact. energy: 3.074 local terms energy: -586.049306 where: bonds (distance) C4'-P energy: -126.011 bonds (distance) P-C4' energy: -118.666 flat angles C4'-P-C4' energy: -142.401 flat angles P-C4'-P energy: -86.320 tors. eta vs tors. theta energy: -112.652 Dist. restrs. and SS energy: 3.441 (S_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: -1525.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.017827 (E_RNA) where: Base-Base interactions energy: -980.786 where: short stacking energy: -407.591 Base-Backbone interact. energy: -3.188 local terms energy: -547.043971 where: bonds (distance) C4'-P energy: -116.159 bonds (distance) P-C4' energy: -107.203 flat angles C4'-P-C4' energy: -142.337 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -107.592 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1392.816425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.816425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.909646 (E_RNA) where: Base-Base interactions energy: -907.771 where: short stacking energy: -388.806 Base-Backbone interact. energy: -0.410 local terms energy: -497.728626 where: bonds (distance) C4'-P energy: -115.669 bonds (distance) P-C4' energy: -110.974 flat angles C4'-P-C4' energy: -117.606 flat angles P-C4'-P energy: -71.596 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: 13.093 (S_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: -1271.222864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.222864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.653394 (E_RNA) where: Base-Base interactions energy: -841.221 where: short stacking energy: -358.216 Base-Backbone interact. energy: -2.875 local terms energy: -438.557581 where: bonds (distance) C4'-P energy: -91.281 bonds (distance) P-C4' energy: -121.432 flat angles C4'-P-C4' energy: -112.218 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 11.431 (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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2412.332012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.342212 (E_RNA) where: Base-Base interactions energy: -1632.565 where: short stacking energy: -707.398 Base-Backbone interact. energy: -0.103 local terms energy: -786.674086 where: bonds (distance) C4'-P energy: -140.840 bonds (distance) P-C4' energy: -130.805 flat angles C4'-P-C4' energy: -167.930 flat angles P-C4'-P energy: -114.008 tors. eta vs tors. theta energy: -233.092 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2335.992812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.992812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.494354 (E_RNA) where: Base-Base interactions energy: -1598.004 where: short stacking energy: -628.645 Base-Backbone interact. energy: -3.522 local terms energy: -742.968382 where: bonds (distance) C4'-P energy: -142.197 bonds (distance) P-C4' energy: -139.975 flat angles C4'-P-C4' energy: -145.976 flat angles P-C4'-P energy: -108.092 tors. eta vs tors. theta energy: -206.728 Dist. restrs. and SS energy: 8.502 (S_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: -2170.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.910752 (E_RNA) where: Base-Base interactions energy: -1442.244 where: short stacking energy: -631.528 Base-Backbone interact. energy: 1.061 local terms energy: -730.727477 where: bonds (distance) C4'-P energy: -133.768 bonds (distance) P-C4' energy: -145.475 flat angles C4'-P-C4' energy: -147.204 flat angles P-C4'-P energy: -103.574 tors. eta vs tors. theta energy: -200.706 Dist. restrs. and SS energy: 1.056 (S_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: 358 Temperature: 1.050000 Total energy: -2174.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.428569 (E_RNA) where: Base-Base interactions energy: -1467.399 where: short stacking energy: -628.833 Base-Backbone interact. energy: -4.440 local terms energy: -709.589903 where: bonds (distance) C4'-P energy: -127.323 bonds (distance) P-C4' energy: -138.921 flat angles C4'-P-C4' energy: -154.869 flat angles P-C4'-P energy: -97.818 tors. eta vs tors. theta energy: -190.658 Dist. restrs. and SS energy: 6.911 (S_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: 358 Temperature: 1.100000 Total energy: -1999.277631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.277631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.926521 (E_RNA) where: Base-Base interactions energy: -1351.714 where: short stacking energy: -582.299 Base-Backbone interact. energy: 2.931 local terms energy: -660.142969 where: bonds (distance) C4'-P energy: -120.886 bonds (distance) P-C4' energy: -123.470 flat angles C4'-P-C4' energy: -146.467 flat angles P-C4'-P energy: -98.309 tors. eta vs tors. theta energy: -171.011 Dist. restrs. and SS energy: 9.649 (S_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: 358 Temperature: 1.150000 Total energy: -1820.581934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.581934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.675227 (E_RNA) where: Base-Base interactions energy: -1207.488 where: short stacking energy: -523.307 Base-Backbone interact. energy: -3.710 local terms energy: -612.476724 where: bonds (distance) C4'-P energy: -117.727 bonds (distance) P-C4' energy: -133.208 flat angles C4'-P-C4' energy: -108.253 flat angles P-C4'-P energy: -102.507 tors. eta vs tors. theta energy: -150.781 Dist. restrs. and SS energy: 3.093 (S_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: 358 Temperature: 1.200000 Total energy: -1607.331034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.331034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.258588 (E_RNA) where: Base-Base interactions energy: -1044.796 where: short stacking energy: -467.075 Base-Backbone interact. energy: 3.137 local terms energy: -567.599828 where: bonds (distance) C4'-P energy: -99.907 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -130.040 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -136.433 Dist. restrs. and SS energy: 1.928 (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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1506.001211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.001211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.154020 (E_RNA) where: Base-Base interactions energy: -995.937 where: short stacking energy: -409.900 Base-Backbone interact. energy: -0.182 local terms energy: -515.035037 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -109.441 flat angles C4'-P-C4' energy: -111.927 flat angles P-C4'-P energy: -84.944 tors. eta vs tors. theta energy: -94.600 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1411.936727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.936727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.490421 (E_RNA) where: Base-Base interactions energy: -906.263 where: short stacking energy: -380.032 Base-Backbone interact. energy: 2.231 local terms energy: -512.457807 where: bonds (distance) C4'-P energy: -115.829 bonds (distance) P-C4' energy: -108.126 flat angles C4'-P-C4' energy: -128.653 flat angles P-C4'-P energy: -61.121 tors. eta vs tors. theta energy: -98.730 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1267.782264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.782264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.424447 (E_RNA) where: Base-Base interactions energy: -806.811 where: short stacking energy: -368.919 Base-Backbone interact. energy: 1.497 local terms energy: -485.111076 where: bonds (distance) C4'-P energy: -108.061 bonds (distance) P-C4' energy: -132.686 flat angles C4'-P-C4' energy: -104.343 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: 22.642 (S_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: -2410.681254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.681254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.907432 (E_RNA) where: Base-Base interactions energy: -1624.701 where: short stacking energy: -737.011 Base-Backbone interact. energy: -3.126 local terms energy: -792.080179 where: bonds (distance) C4'-P energy: -148.519 bonds (distance) P-C4' energy: -130.381 flat angles C4'-P-C4' energy: -167.470 flat angles P-C4'-P energy: -108.186 tors. eta vs tors. theta energy: -237.524 Dist. restrs. and SS energy: 9.226 (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: 359 Temperature: 0.950000 Total energy: -2313.186867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.186867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.114648 (E_RNA) where: Base-Base interactions energy: -1587.832 where: short stacking energy: -654.738 Base-Backbone interact. energy: -5.120 local terms energy: -729.162315 where: bonds (distance) C4'-P energy: -133.036 bonds (distance) P-C4' energy: -136.682 flat angles C4'-P-C4' energy: -146.050 flat angles P-C4'-P energy: -102.055 tors. eta vs tors. theta energy: -211.339 Dist. restrs. and SS energy: 8.928 (S_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: -2135.707792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.707792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.878715 (E_RNA) where: Base-Base interactions energy: -1415.356 where: short stacking energy: -606.319 Base-Backbone interact. energy: -2.828 local terms energy: -718.694344 where: bonds (distance) C4'-P energy: -145.577 bonds (distance) P-C4' energy: -127.840 flat angles C4'-P-C4' energy: -146.327 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -196.190 Dist. restrs. and SS energy: 1.171 (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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2173.526020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.526020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.935947 (E_RNA) where: Base-Base interactions energy: -1459.616 where: short stacking energy: -636.175 Base-Backbone interact. energy: 0.931 local terms energy: -720.250334 where: bonds (distance) C4'-P energy: -125.370 bonds (distance) P-C4' energy: -134.662 flat angles C4'-P-C4' energy: -156.889 flat angles P-C4'-P energy: -102.022 tors. eta vs tors. theta energy: -201.308 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1949.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.370681 (E_RNA) where: Base-Base interactions energy: -1299.477 where: short stacking energy: -566.338 Base-Backbone interact. energy: -2.602 local terms energy: -655.291033 where: bonds (distance) C4'-P energy: -119.780 bonds (distance) P-C4' energy: -123.131 flat angles C4'-P-C4' energy: -141.867 flat angles P-C4'-P energy: -98.978 tors. eta vs tors. theta energy: -171.534 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1770.386050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.386050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.066749 (E_RNA) where: Base-Base interactions energy: -1176.012 where: short stacking energy: -520.205 Base-Backbone interact. energy: -3.698 local terms energy: -593.356658 where: bonds (distance) C4'-P energy: -129.710 bonds (distance) P-C4' energy: -110.264 flat angles C4'-P-C4' energy: -140.459 flat angles P-C4'-P energy: -76.693 tors. eta vs tors. theta energy: -136.230 Dist. restrs. and SS energy: 2.681 (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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1635.620984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.620984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.550681 (E_RNA) where: Base-Base interactions energy: -1076.008 where: short stacking energy: -472.827 Base-Backbone interact. energy: -0.219 local terms energy: -562.323781 where: bonds (distance) C4'-P energy: -101.598 bonds (distance) P-C4' energy: -116.935 flat angles C4'-P-C4' energy: -134.351 flat angles P-C4'-P energy: -76.404 tors. eta vs tors. theta energy: -133.035 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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1432.335747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.335747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.892406 (E_RNA) where: Base-Base interactions energy: -940.399 where: short stacking energy: -389.487 Base-Backbone interact. energy: 1.474 local terms energy: -499.967006 where: bonds (distance) C4'-P energy: -113.390 bonds (distance) P-C4' energy: -123.922 flat angles C4'-P-C4' energy: -104.406 flat angles P-C4'-P energy: -76.283 tors. eta vs tors. theta energy: -81.966 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1354.007270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.007270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.040859 (E_RNA) where: Base-Base interactions energy: -877.966 where: short stacking energy: -350.364 Base-Backbone interact. energy: 0.457 local terms energy: -484.531433 where: bonds (distance) C4'-P energy: -110.648 bonds (distance) P-C4' energy: -109.181 flat angles C4'-P-C4' energy: -113.542 flat angles P-C4'-P energy: -75.979 tors. eta vs tors. theta energy: -75.182 Dist. restrs. and SS energy: 8.034 (S_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: -1392.885428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.885428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.641108 (E_RNA) where: Base-Base interactions energy: -897.465 where: short stacking energy: -382.933 Base-Backbone interact. energy: -1.416 local terms energy: -504.760237 where: bonds (distance) C4'-P energy: -109.465 bonds (distance) P-C4' energy: -106.740 flat angles C4'-P-C4' energy: -121.706 flat angles P-C4'-P energy: -76.664 tors. eta vs tors. theta energy: -90.185 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2437.670200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.670200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.060224 (E_RNA) where: Base-Base interactions energy: -1650.371 where: short stacking energy: -735.783 Base-Backbone interact. energy: -4.818 local terms energy: -788.871069 where: bonds (distance) C4'-P energy: -142.024 bonds (distance) P-C4' energy: -139.558 flat angles C4'-P-C4' energy: -158.072 flat angles P-C4'-P energy: -115.671 tors. eta vs tors. theta energy: -233.546 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: 360 Temperature: 0.950000 Total energy: -2329.007210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.007210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.673808 (E_RNA) where: Base-Base interactions energy: -1583.188 where: short stacking energy: -655.907 Base-Backbone interact. energy: -4.005 local terms energy: -750.480168 where: bonds (distance) C4'-P energy: -141.589 bonds (distance) P-C4' energy: -131.815 flat angles C4'-P-C4' energy: -145.701 flat angles P-C4'-P energy: -120.642 tors. eta vs tors. theta energy: -210.734 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2241.462081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.462081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.075008 (E_RNA) where: Base-Base interactions energy: -1538.933 where: short stacking energy: -650.723 Base-Backbone interact. energy: -5.140 local terms energy: -702.002442 where: bonds (distance) C4'-P energy: -121.015 bonds (distance) P-C4' energy: -128.703 flat angles C4'-P-C4' energy: -157.769 flat angles P-C4'-P energy: -98.563 tors. eta vs tors. theta energy: -195.951 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2106.824685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.824685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.182321 (E_RNA) where: Base-Base interactions energy: -1445.129 where: short stacking energy: -621.622 Base-Backbone interact. energy: -3.298 local terms energy: -660.755023 where: bonds (distance) C4'-P energy: -123.113 bonds (distance) P-C4' energy: -120.877 flat angles C4'-P-C4' energy: -135.195 flat angles P-C4'-P energy: -88.408 tors. eta vs tors. theta energy: -193.162 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1975.533025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.533025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.809242 (E_RNA) where: Base-Base interactions energy: -1320.690 where: short stacking energy: -588.976 Base-Backbone interact. energy: -4.052 local terms energy: -665.066433 where: bonds (distance) C4'-P energy: -138.545 bonds (distance) P-C4' energy: -111.383 flat angles C4'-P-C4' energy: -151.708 flat angles P-C4'-P energy: -89.803 tors. eta vs tors. theta energy: -173.627 Dist. restrs. and SS energy: 14.276 (S_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: 360 Temperature: 1.150000 Total energy: -1753.831568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.831568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.477727 (E_RNA) where: Base-Base interactions energy: -1183.213 where: short stacking energy: -494.699 Base-Backbone interact. energy: -2.661 local terms energy: -571.603219 where: bonds (distance) C4'-P energy: -114.023 bonds (distance) P-C4' energy: -124.535 flat angles C4'-P-C4' energy: -116.315 flat angles P-C4'-P energy: -82.260 tors. eta vs tors. theta energy: -134.471 Dist. restrs. and SS energy: 3.646 (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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1588.615249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.615249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.243824 (E_RNA) where: Base-Base interactions energy: -1025.595 where: short stacking energy: -459.512 Base-Backbone interact. energy: -0.582 local terms energy: -565.066570 where: bonds (distance) C4'-P energy: -131.688 bonds (distance) P-C4' energy: -95.616 flat angles C4'-P-C4' energy: -134.178 flat angles P-C4'-P energy: -79.982 tors. eta vs tors. theta energy: -123.602 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1415.092305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.092305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.505986 (E_RNA) where: Base-Base interactions energy: -928.473 where: short stacking energy: -378.318 Base-Backbone interact. energy: -3.568 local terms energy: -492.464648 where: bonds (distance) C4'-P energy: -115.201 bonds (distance) P-C4' energy: -102.737 flat angles C4'-P-C4' energy: -117.579 flat angles P-C4'-P energy: -87.283 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 9.414 (S_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: -1413.504243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.504243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.681336 (E_RNA) where: Base-Base interactions energy: -893.595 where: short stacking energy: -401.508 Base-Backbone interact. energy: 0.245 local terms energy: -537.331951 where: bonds (distance) C4'-P energy: -125.185 bonds (distance) P-C4' energy: -118.272 flat angles C4'-P-C4' energy: -114.509 flat angles P-C4'-P energy: -59.491 tors. eta vs tors. theta energy: -119.875 Dist. restrs. and SS energy: 17.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1339.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.955935 (E_RNA) where: Base-Base interactions energy: -881.827 where: short stacking energy: -358.564 Base-Backbone interact. energy: 1.926 local terms energy: -468.054455 where: bonds (distance) C4'-P energy: -107.753 bonds (distance) P-C4' energy: -109.591 flat angles C4'-P-C4' energy: -118.108 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: 7.961 (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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2426.882754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.882754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.408434 (E_RNA) where: Base-Base interactions energy: -1663.221 where: short stacking energy: -705.270 Base-Backbone interact. energy: 0.117 local terms energy: -769.305273 where: bonds (distance) C4'-P energy: -116.066 bonds (distance) P-C4' energy: -145.672 flat angles C4'-P-C4' energy: -155.008 flat angles P-C4'-P energy: -107.872 tors. eta vs tors. theta energy: -244.687 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2362.835181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.835181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.250258 (E_RNA) where: Base-Base interactions energy: -1644.073 where: short stacking energy: -698.370 Base-Backbone interact. energy: -6.450 local terms energy: -720.727534 where: bonds (distance) C4'-P energy: -130.250 bonds (distance) P-C4' energy: -141.626 flat angles C4'-P-C4' energy: -139.487 flat angles P-C4'-P energy: -100.291 tors. eta vs tors. theta energy: -209.074 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2225.676107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.676107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.323343 (E_RNA) where: Base-Base interactions energy: -1539.489 where: short stacking energy: -655.903 Base-Backbone interact. energy: -3.169 local terms energy: -690.664915 where: bonds (distance) C4'-P energy: -125.372 bonds (distance) P-C4' energy: -127.598 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -203.433 Dist. restrs. and SS energy: 7.647 (S_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: -2108.761307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.761307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.560780 (E_RNA) where: Base-Base interactions energy: -1419.876 where: short stacking energy: -601.254 Base-Backbone interact. energy: 1.676 local terms energy: -698.361027 where: bonds (distance) C4'-P energy: -132.789 bonds (distance) P-C4' energy: -137.660 flat angles C4'-P-C4' energy: -141.393 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -187.073 Dist. restrs. and SS energy: 7.799 (S_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: 361 Temperature: 1.100000 Total energy: -1975.022934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.022934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.350903 (E_RNA) where: Base-Base interactions energy: -1342.053 where: short stacking energy: -556.361 Base-Backbone interact. energy: -6.776 local terms energy: -629.522353 where: bonds (distance) C4'-P energy: -123.165 bonds (distance) P-C4' energy: -127.955 flat angles C4'-P-C4' energy: -126.939 flat angles P-C4'-P energy: -89.851 tors. eta vs tors. theta energy: -161.612 Dist. restrs. and SS energy: 3.328 (S_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: 361 Temperature: 1.150000 Total energy: -1763.986247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.986247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.875712 (E_RNA) where: Base-Base interactions energy: -1188.147 where: short stacking energy: -498.373 Base-Backbone interact. energy: 0.188 local terms energy: -577.917257 where: bonds (distance) C4'-P energy: -94.563 bonds (distance) P-C4' energy: -121.283 flat angles C4'-P-C4' energy: -140.631 flat angles P-C4'-P energy: -91.292 tors. eta vs tors. theta energy: -130.149 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1568.351772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.351772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.904856 (E_RNA) where: Base-Base interactions energy: -1021.810 where: short stacking energy: -462.798 Base-Backbone interact. energy: 0.715 local terms energy: -548.809573 where: bonds (distance) C4'-P energy: -119.206 bonds (distance) P-C4' energy: -110.703 flat angles C4'-P-C4' energy: -122.848 flat angles P-C4'-P energy: -79.155 tors. eta vs tors. theta energy: -116.897 Dist. restrs. and SS energy: 1.553 (S_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: 361 Temperature: 1.250000 Total energy: -1453.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.887550 (E_RNA) where: Base-Base interactions energy: -941.811 where: short stacking energy: -404.843 Base-Backbone interact. energy: 0.808 local terms energy: -519.884572 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -112.383 flat angles C4'-P-C4' energy: -117.557 flat angles P-C4'-P energy: -84.784 tors. eta vs tors. theta energy: -90.534 Dist. restrs. and SS energy: 7.052 (S_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: 361 Temperature: 1.300000 Total energy: -1372.121547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.121547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.218740 (E_RNA) where: Base-Base interactions energy: -902.327 where: short stacking energy: -368.391 Base-Backbone interact. energy: 2.665 local terms energy: -484.556870 where: bonds (distance) C4'-P energy: -120.213 bonds (distance) P-C4' energy: -108.000 flat angles C4'-P-C4' energy: -116.798 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1349.450507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.450507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.874326 (E_RNA) where: Base-Base interactions energy: -894.430 where: short stacking energy: -360.000 Base-Backbone interact. energy: -1.617 local terms energy: -459.826848 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -109.454 flat angles C4'-P-C4' energy: -110.651 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 6.424 (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: 362 Temperature: 0.900000 Total energy: -2405.979261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.979261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.841105 (E_RNA) where: Base-Base interactions energy: -1640.191 where: short stacking energy: -698.076 Base-Backbone interact. energy: -4.701 local terms energy: -767.948620 where: bonds (distance) C4'-P energy: -138.377 bonds (distance) P-C4' energy: -151.601 flat angles C4'-P-C4' energy: -154.887 flat angles P-C4'-P energy: -101.451 tors. eta vs tors. theta energy: -221.633 Dist. restrs. and SS energy: 6.862 (S_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: -2352.424570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.424570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.239463 (E_RNA) where: Base-Base interactions energy: -1632.050 where: short stacking energy: -667.670 Base-Backbone interact. energy: -7.733 local terms energy: -721.455770 where: bonds (distance) C4'-P energy: -124.867 bonds (distance) P-C4' energy: -129.098 flat angles C4'-P-C4' energy: -156.795 flat angles P-C4'-P energy: -96.534 tors. eta vs tors. theta energy: -214.161 Dist. restrs. and SS energy: 8.815 (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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2225.623738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.623738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.037557 (E_RNA) where: Base-Base interactions energy: -1512.376 where: short stacking energy: -660.003 Base-Backbone interact. energy: -2.411 local terms energy: -717.250459 where: bonds (distance) C4'-P energy: -122.012 bonds (distance) P-C4' energy: -134.866 flat angles C4'-P-C4' energy: -157.655 flat angles P-C4'-P energy: -98.279 tors. eta vs tors. theta energy: -204.438 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2106.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.018722 (E_RNA) where: Base-Base interactions energy: -1474.731 where: short stacking energy: -653.051 Base-Backbone interact. energy: -2.994 local terms energy: -640.293041 where: bonds (distance) C4'-P energy: -115.525 bonds (distance) P-C4' energy: -93.895 flat angles C4'-P-C4' energy: -146.132 flat angles P-C4'-P energy: -85.418 tors. eta vs tors. theta energy: -199.324 Dist. restrs. and SS energy: 11.277 (S_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: 362 Temperature: 1.100000 Total energy: -1984.094257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.094257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.670232 (E_RNA) where: Base-Base interactions energy: -1332.903 where: short stacking energy: -547.518 Base-Backbone interact. energy: -2.453 local terms energy: -651.314333 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -140.824 flat angles C4'-P-C4' energy: -135.043 flat angles P-C4'-P energy: -90.104 tors. eta vs tors. theta energy: -166.999 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1801.787141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.787141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.278722 (E_RNA) where: Base-Base interactions energy: -1177.308 where: short stacking energy: -511.186 Base-Backbone interact. energy: -1.166 local terms energy: -624.804537 where: bonds (distance) C4'-P energy: -113.944 bonds (distance) P-C4' energy: -122.529 flat angles C4'-P-C4' energy: -143.240 flat angles P-C4'-P energy: -102.816 tors. eta vs tors. theta energy: -142.277 Dist. restrs. and SS energy: 1.492 (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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1576.646998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.646998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.988692 (E_RNA) where: Base-Base interactions energy: -1016.885 where: short stacking energy: -432.314 Base-Backbone interact. energy: -3.781 local terms energy: -559.323004 where: bonds (distance) C4'-P energy: -107.805 bonds (distance) P-C4' energy: -123.343 flat angles C4'-P-C4' energy: -126.953 flat angles P-C4'-P energy: -89.458 tors. eta vs tors. theta energy: -111.765 Dist. restrs. and SS energy: 3.342 (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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1470.089914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.089914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.008405 (E_RNA) where: Base-Base interactions energy: -950.387 where: short stacking energy: -395.214 Base-Backbone interact. energy: -2.902 local terms energy: -527.720093 where: bonds (distance) C4'-P energy: -117.800 bonds (distance) P-C4' energy: -110.296 flat angles C4'-P-C4' energy: -125.251 flat angles P-C4'-P energy: -86.837 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 10.918 (S_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: 362 Temperature: 1.300000 Total energy: -1364.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.233983 (E_RNA) where: Base-Base interactions energy: -910.929 where: short stacking energy: -365.886 Base-Backbone interact. energy: -2.927 local terms energy: -459.377383 where: bonds (distance) C4'-P energy: -100.021 bonds (distance) P-C4' energy: -110.250 flat angles C4'-P-C4' energy: -111.350 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1409.178415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.178415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.177621 (E_RNA) where: Base-Base interactions energy: -916.929 where: short stacking energy: -394.455 Base-Backbone interact. energy: -3.678 local terms energy: -493.570546 where: bonds (distance) C4'-P energy: -102.576 bonds (distance) P-C4' energy: -101.126 flat angles C4'-P-C4' energy: -125.883 flat angles P-C4'-P energy: -67.155 tors. eta vs tors. theta energy: -96.832 Dist. restrs. and SS energy: 4.999 (S_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: -2384.666520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.666520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.877282 (E_RNA) where: Base-Base interactions energy: -1615.391 where: short stacking energy: -688.665 Base-Backbone interact. energy: -4.370 local terms energy: -772.115776 where: bonds (distance) C4'-P energy: -136.193 bonds (distance) P-C4' energy: -145.772 flat angles C4'-P-C4' energy: -165.727 flat angles P-C4'-P energy: -104.816 tors. eta vs tors. theta energy: -219.608 Dist. restrs. and SS energy: 7.211 (S_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: -2366.283334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.079464 (E_RNA) where: Base-Base interactions energy: -1609.973 where: short stacking energy: -666.836 Base-Backbone interact. energy: -2.200 local terms energy: -762.906768 where: bonds (distance) C4'-P energy: -149.600 bonds (distance) P-C4' energy: -136.760 flat angles C4'-P-C4' energy: -166.439 flat angles P-C4'-P energy: -103.462 tors. eta vs tors. theta energy: -206.647 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2203.363434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.363434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.505455 (E_RNA) where: Base-Base interactions energy: -1505.215 where: short stacking energy: -665.385 Base-Backbone interact. energy: 0.845 local terms energy: -706.135316 where: bonds (distance) C4'-P energy: -124.127 bonds (distance) P-C4' energy: -129.421 flat angles C4'-P-C4' energy: -147.630 flat angles P-C4'-P energy: -99.587 tors. eta vs tors. theta energy: -205.372 Dist. restrs. and SS energy: 7.142 (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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2059.628726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.628726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.584801 (E_RNA) where: Base-Base interactions energy: -1372.466 where: short stacking energy: -584.271 Base-Backbone interact. energy: -3.911 local terms energy: -685.207375 where: bonds (distance) C4'-P energy: -117.771 bonds (distance) P-C4' energy: -146.596 flat angles C4'-P-C4' energy: -137.828 flat angles P-C4'-P energy: -96.495 tors. eta vs tors. theta energy: -186.518 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1990.945788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.945788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.413830 (E_RNA) where: Base-Base interactions energy: -1338.136 where: short stacking energy: -580.921 Base-Backbone interact. energy: 7.022 local terms energy: -667.300531 where: bonds (distance) C4'-P energy: -126.587 bonds (distance) P-C4' energy: -126.522 flat angles C4'-P-C4' energy: -151.895 flat angles P-C4'-P energy: -68.524 tors. eta vs tors. theta energy: -193.773 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1763.195344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.276069 (E_RNA) where: Base-Base interactions energy: -1177.044 where: short stacking energy: -500.663 Base-Backbone interact. energy: 4.253 local terms energy: -592.485881 where: bonds (distance) C4'-P energy: -113.300 bonds (distance) P-C4' energy: -120.505 flat angles C4'-P-C4' energy: -140.343 flat angles P-C4'-P energy: -91.229 tors. eta vs tors. theta energy: -127.108 Dist. restrs. and SS energy: 2.081 (S_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: 363 Temperature: 1.200000 Total energy: -1618.467044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.467044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.511815 (E_RNA) where: Base-Base interactions energy: -1047.220 where: short stacking energy: -468.093 Base-Backbone interact. energy: 6.219 local terms energy: -579.511197 where: bonds (distance) C4'-P energy: -136.207 bonds (distance) P-C4' energy: -132.267 flat angles C4'-P-C4' energy: -118.632 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -116.819 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1463.153533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.153533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.261378 (E_RNA) where: Base-Base interactions energy: -971.975 where: short stacking energy: -414.321 Base-Backbone interact. energy: -1.290 local terms energy: -503.996158 where: bonds (distance) C4'-P energy: -111.333 bonds (distance) P-C4' energy: -115.510 flat angles C4'-P-C4' energy: -114.181 flat angles P-C4'-P energy: -63.694 tors. eta vs tors. theta energy: -99.279 Dist. restrs. and SS energy: 14.108 (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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1333.631892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.631892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.709137 (E_RNA) where: Base-Base interactions energy: -851.794 where: short stacking energy: -365.362 Base-Backbone interact. energy: -0.920 local terms energy: -485.995109 where: bonds (distance) C4'-P energy: -107.638 bonds (distance) P-C4' energy: -128.603 flat angles C4'-P-C4' energy: -106.782 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: 5.077 (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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1316.313204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.313204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.775501 (E_RNA) where: Base-Base interactions energy: -867.982 where: short stacking energy: -377.741 Base-Backbone interact. energy: 4.533 local terms energy: -460.326485 where: bonds (distance) C4'-P energy: -112.379 bonds (distance) P-C4' energy: -96.266 flat angles C4'-P-C4' energy: -108.493 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -81.500 Dist. restrs. and SS energy: 7.462 (S_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: 364 Temperature: 0.900000 Total energy: -2414.580319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.580319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.317889 (E_RNA) where: Base-Base interactions energy: -1655.752 where: short stacking energy: -694.652 Base-Backbone interact. energy: -4.665 local terms energy: -759.900679 where: bonds (distance) C4'-P energy: -114.620 bonds (distance) P-C4' energy: -147.960 flat angles C4'-P-C4' energy: -166.537 flat angles P-C4'-P energy: -107.924 tors. eta vs tors. theta energy: -222.859 Dist. restrs. and SS energy: 5.738 (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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2374.354308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.354308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.293324 (E_RNA) where: Base-Base interactions energy: -1634.599 where: short stacking energy: -677.699 Base-Backbone interact. energy: -6.625 local terms energy: -743.069240 where: bonds (distance) C4'-P energy: -132.820 bonds (distance) P-C4' energy: -142.645 flat angles C4'-P-C4' energy: -160.601 flat angles P-C4'-P energy: -99.037 tors. eta vs tors. theta energy: -207.967 Dist. restrs. and SS energy: 9.939 (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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2208.481019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.481019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.901136 (E_RNA) where: Base-Base interactions energy: -1509.732 where: short stacking energy: -632.309 Base-Backbone interact. energy: -1.571 local terms energy: -702.598135 where: bonds (distance) C4'-P energy: -137.997 bonds (distance) P-C4' energy: -125.427 flat angles C4'-P-C4' energy: -144.777 flat angles P-C4'-P energy: -112.432 tors. eta vs tors. theta energy: -181.965 Dist. restrs. and SS energy: 5.420 (S_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: 364 Temperature: 1.050000 Total energy: -2091.117517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.117517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.534482 (E_RNA) where: Base-Base interactions energy: -1398.297 where: short stacking energy: -604.317 Base-Backbone interact. energy: -4.201 local terms energy: -690.036789 where: bonds (distance) C4'-P energy: -115.714 bonds (distance) P-C4' energy: -137.559 flat angles C4'-P-C4' energy: -160.737 flat angles P-C4'-P energy: -99.298 tors. eta vs tors. theta energy: -176.729 Dist. restrs. and SS energy: 1.417 (S_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: 364 Temperature: 1.100000 Total energy: -2031.306903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.306903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.557868 (E_RNA) where: Base-Base interactions energy: -1390.582 where: short stacking energy: -587.468 Base-Backbone interact. energy: 0.049 local terms energy: -648.024234 where: bonds (distance) C4'-P energy: -126.819 bonds (distance) P-C4' energy: -125.060 flat angles C4'-P-C4' energy: -137.215 flat angles P-C4'-P energy: -87.822 tors. eta vs tors. theta energy: -171.108 Dist. restrs. and SS energy: 7.251 (S_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: 364 Temperature: 1.150000 Total energy: -1764.086043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.086043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.076751 (E_RNA) where: Base-Base interactions energy: -1171.474 where: short stacking energy: -501.216 Base-Backbone interact. energy: -0.769 local terms energy: -594.834096 where: bonds (distance) C4'-P energy: -128.609 bonds (distance) P-C4' energy: -109.807 flat angles C4'-P-C4' energy: -129.544 flat angles P-C4'-P energy: -86.512 tors. eta vs tors. theta energy: -140.361 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1582.582081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.582081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.010725 (E_RNA) where: Base-Base interactions energy: -1046.336 where: short stacking energy: -469.943 Base-Backbone interact. energy: 2.549 local terms energy: -547.223531 where: bonds (distance) C4'-P energy: -111.860 bonds (distance) P-C4' energy: -105.265 flat angles C4'-P-C4' energy: -116.689 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -122.036 Dist. restrs. and SS energy: 8.429 (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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1444.560131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.560131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.555649 (E_RNA) where: Base-Base interactions energy: -963.274 where: short stacking energy: -394.544 Base-Backbone interact. energy: 2.780 local terms energy: -497.062276 where: bonds (distance) C4'-P energy: -119.572 bonds (distance) P-C4' energy: -118.023 flat angles C4'-P-C4' energy: -113.441 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: 12.996 (S_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: 364 Temperature: 1.300000 Total energy: -1418.600166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.600166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.821714 (E_RNA) where: Base-Base interactions energy: -904.759 where: short stacking energy: -384.369 Base-Backbone interact. energy: -0.160 local terms energy: -523.902644 where: bonds (distance) C4'-P energy: -121.957 bonds (distance) P-C4' energy: -111.864 flat angles C4'-P-C4' energy: -122.992 flat angles P-C4'-P energy: -76.517 tors. eta vs tors. theta energy: -90.573 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1341.398579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.398579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.729126 (E_RNA) where: Base-Base interactions energy: -855.920 where: short stacking energy: -351.834 Base-Backbone interact. energy: -1.908 local terms energy: -494.901769 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -131.670 flat angles C4'-P-C4' energy: -104.724 flat angles P-C4'-P energy: -71.128 tors. eta vs tors. theta energy: -75.031 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2402.604074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.872649 (E_RNA) where: Base-Base interactions energy: -1651.548 where: short stacking energy: -693.614 Base-Backbone interact. energy: -6.759 local terms energy: -753.565400 where: bonds (distance) C4'-P energy: -130.917 bonds (distance) P-C4' energy: -127.019 flat angles C4'-P-C4' energy: -159.630 flat angles P-C4'-P energy: -118.133 tors. eta vs tors. theta energy: -217.866 Dist. restrs. and SS energy: 9.269 (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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2370.520504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.520504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.343163 (E_RNA) where: Base-Base interactions energy: -1629.961 where: short stacking energy: -655.918 Base-Backbone interact. energy: -7.946 local terms energy: -741.436229 where: bonds (distance) C4'-P energy: -140.285 bonds (distance) P-C4' energy: -122.672 flat angles C4'-P-C4' energy: -157.487 flat angles P-C4'-P energy: -112.189 tors. eta vs tors. theta energy: -208.805 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2184.464916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.464916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.517254 (E_RNA) where: Base-Base interactions energy: -1499.640 where: short stacking energy: -595.465 Base-Backbone interact. energy: -3.784 local terms energy: -687.093173 where: bonds (distance) C4'-P energy: -134.977 bonds (distance) P-C4' energy: -133.992 flat angles C4'-P-C4' energy: -137.080 flat angles P-C4'-P energy: -92.302 tors. eta vs tors. theta energy: -188.741 Dist. restrs. and SS energy: 6.052 (S_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: 365 Temperature: 1.050000 Total energy: -2092.464488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.464488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.899965 (E_RNA) where: Base-Base interactions energy: -1405.297 where: short stacking energy: -618.774 Base-Backbone interact. energy: -3.229 local terms energy: -686.373174 where: bonds (distance) C4'-P energy: -131.881 bonds (distance) P-C4' energy: -126.639 flat angles C4'-P-C4' energy: -152.761 flat angles P-C4'-P energy: -93.122 tors. eta vs tors. theta energy: -181.970 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2004.791238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.791238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.393257 (E_RNA) where: Base-Base interactions energy: -1365.461 where: short stacking energy: -583.906 Base-Backbone interact. energy: 2.300 local terms energy: -646.232023 where: bonds (distance) C4'-P energy: -124.327 bonds (distance) P-C4' energy: -128.173 flat angles C4'-P-C4' energy: -141.975 flat angles P-C4'-P energy: -85.544 tors. eta vs tors. theta energy: -166.213 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1815.330822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.330822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.892822 (E_RNA) where: Base-Base interactions energy: -1192.884 where: short stacking energy: -506.999 Base-Backbone interact. energy: -1.008 local terms energy: -624.001158 where: bonds (distance) C4'-P energy: -124.019 bonds (distance) P-C4' energy: -130.703 flat angles C4'-P-C4' energy: -145.196 flat angles P-C4'-P energy: -78.508 tors. eta vs tors. theta energy: -145.575 Dist. restrs. and SS energy: 2.562 (S_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: 365 Temperature: 1.200000 Total energy: -1649.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.762949 (E_RNA) where: Base-Base interactions energy: -1086.003 where: short stacking energy: -483.671 Base-Backbone interact. energy: -0.363 local terms energy: -570.396149 where: bonds (distance) C4'-P energy: -95.050 bonds (distance) P-C4' energy: -112.715 flat angles C4'-P-C4' energy: -135.441 flat angles P-C4'-P energy: -96.824 tors. eta vs tors. theta energy: -130.366 Dist. restrs. and SS energy: 7.487 (S_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: 365 Temperature: 1.250000 Total energy: -1461.977259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.977259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.726048 (E_RNA) where: Base-Base interactions energy: -933.225 where: short stacking energy: -397.207 Base-Backbone interact. energy: -2.330 local terms energy: -536.170848 where: bonds (distance) C4'-P energy: -144.025 bonds (distance) P-C4' energy: -122.613 flat angles C4'-P-C4' energy: -109.702 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -89.641 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1452.338475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.338475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.862057 (E_RNA) where: Base-Base interactions energy: -953.387 where: short stacking energy: -390.559 Base-Backbone interact. energy: -0.364 local terms energy: -508.110888 where: bonds (distance) C4'-P energy: -114.675 bonds (distance) P-C4' energy: -121.211 flat angles C4'-P-C4' energy: -123.208 flat angles P-C4'-P energy: -65.386 tors. eta vs tors. theta energy: -83.632 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1348.882098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.882098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.131876 (E_RNA) where: Base-Base interactions energy: -875.575 where: short stacking energy: -357.033 Base-Backbone interact. energy: 1.752 local terms energy: -486.309065 where: bonds (distance) C4'-P energy: -104.759 bonds (distance) P-C4' energy: -121.162 flat angles C4'-P-C4' energy: -117.654 flat angles P-C4'-P energy: -61.502 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 11.250 (S_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: -2404.099738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.099738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.430744 (E_RNA) where: Base-Base interactions energy: -1643.290 where: short stacking energy: -693.792 Base-Backbone interact. energy: -4.007 local terms energy: -764.133611 where: bonds (distance) C4'-P energy: -139.978 bonds (distance) P-C4' energy: -137.521 flat angles C4'-P-C4' energy: -151.735 flat angles P-C4'-P energy: -111.715 tors. eta vs tors. theta energy: -223.184 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: 366 Temperature: 0.950000 Total energy: -2351.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.851774 (E_RNA) where: Base-Base interactions energy: -1615.122 where: short stacking energy: -682.456 Base-Backbone interact. energy: -12.356 local terms energy: -733.373736 where: bonds (distance) C4'-P energy: -128.271 bonds (distance) P-C4' energy: -139.115 flat angles C4'-P-C4' energy: -148.465 flat angles P-C4'-P energy: -92.044 tors. eta vs tors. theta energy: -225.478 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2222.235810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.615566 (E_RNA) where: Base-Base interactions energy: -1529.545 where: short stacking energy: -658.107 Base-Backbone interact. energy: -1.591 local terms energy: -697.479652 where: bonds (distance) C4'-P energy: -131.710 bonds (distance) P-C4' energy: -122.735 flat angles C4'-P-C4' energy: -146.893 flat angles P-C4'-P energy: -104.244 tors. eta vs tors. theta energy: -191.897 Dist. restrs. and SS energy: 6.380 (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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2099.952472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.952472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.982133 (E_RNA) where: Base-Base interactions energy: -1409.624 where: short stacking energy: -610.145 Base-Backbone interact. energy: -1.789 local terms energy: -690.569044 where: bonds (distance) C4'-P energy: -121.663 bonds (distance) P-C4' energy: -129.645 flat angles C4'-P-C4' energy: -137.558 flat angles P-C4'-P energy: -104.904 tors. eta vs tors. theta energy: -196.799 Dist. restrs. and SS energy: 2.030 (S_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: 366 Temperature: 1.100000 Total energy: -2007.325060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.325060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.372415 (E_RNA) where: Base-Base interactions energy: -1391.849 where: short stacking energy: -610.876 Base-Backbone interact. energy: -0.245 local terms energy: -622.278042 where: bonds (distance) C4'-P energy: -109.468 bonds (distance) P-C4' energy: -134.850 flat angles C4'-P-C4' energy: -118.046 flat angles P-C4'-P energy: -86.229 tors. eta vs tors. theta energy: -173.686 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1783.523316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.523316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.180323 (E_RNA) where: Base-Base interactions energy: -1170.384 where: short stacking energy: -498.097 Base-Backbone interact. energy: -0.408 local terms energy: -615.387676 where: bonds (distance) C4'-P energy: -104.209 bonds (distance) P-C4' energy: -118.172 flat angles C4'-P-C4' energy: -146.726 flat angles P-C4'-P energy: -102.632 tors. eta vs tors. theta energy: -143.650 Dist. restrs. and SS energy: 2.657 (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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1589.051716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.051716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.860714 (E_RNA) where: Base-Base interactions energy: -1037.113 where: short stacking energy: -455.613 Base-Backbone interact. energy: -2.048 local terms energy: -551.699874 where: bonds (distance) C4'-P energy: -126.810 bonds (distance) P-C4' energy: -97.381 flat angles C4'-P-C4' energy: -133.432 flat angles P-C4'-P energy: -73.839 tors. eta vs tors. theta energy: -120.238 Dist. restrs. and SS energy: 1.809 (S_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: 366 Temperature: 1.250000 Total energy: -1414.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.040897 (E_RNA) where: Base-Base interactions energy: -931.832 where: short stacking energy: -403.519 Base-Backbone interact. energy: 5.436 local terms energy: -503.644944 where: bonds (distance) C4'-P energy: -110.018 bonds (distance) P-C4' energy: -117.684 flat angles C4'-P-C4' energy: -112.303 flat angles P-C4'-P energy: -77.853 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: 15.492 (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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1370.936992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.936992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.900316 (E_RNA) where: Base-Base interactions energy: -867.795 where: short stacking energy: -377.710 Base-Backbone interact. energy: -1.695 local terms energy: -511.410636 where: bonds (distance) C4'-P energy: -98.081 bonds (distance) P-C4' energy: -123.298 flat angles C4'-P-C4' energy: -113.453 flat angles P-C4'-P energy: -69.729 tors. eta vs tors. theta energy: -106.850 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1321.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.196120 (E_RNA) where: Base-Base interactions energy: -850.140 where: short stacking energy: -362.824 Base-Backbone interact. energy: -5.357 local terms energy: -468.699529 where: bonds (distance) C4'-P energy: -121.110 bonds (distance) P-C4' energy: -101.086 flat angles C4'-P-C4' energy: -117.068 flat angles P-C4'-P energy: -51.806 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: 2.745 (S_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: -2407.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.051159 (E_RNA) where: Base-Base interactions energy: -1648.762 where: short stacking energy: -724.017 Base-Backbone interact. energy: -4.752 local terms energy: -762.537074 where: bonds (distance) C4'-P energy: -137.175 bonds (distance) P-C4' energy: -131.220 flat angles C4'-P-C4' energy: -156.279 flat angles P-C4'-P energy: -113.181 tors. eta vs tors. theta energy: -224.682 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2375.520237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.520237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.919272 (E_RNA) where: Base-Base interactions energy: -1642.641 where: short stacking energy: -662.114 Base-Backbone interact. energy: -7.603 local terms energy: -734.675772 where: bonds (distance) C4'-P energy: -125.142 bonds (distance) P-C4' energy: -136.354 flat angles C4'-P-C4' energy: -166.326 flat angles P-C4'-P energy: -90.437 tors. eta vs tors. theta energy: -216.416 Dist. restrs. and SS energy: 9.399 (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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2215.901526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.901526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.699558 (E_RNA) where: Base-Base interactions energy: -1487.104 where: short stacking energy: -635.036 Base-Backbone interact. energy: -1.463 local terms energy: -735.132220 where: bonds (distance) C4'-P energy: -126.318 bonds (distance) P-C4' energy: -144.406 flat angles C4'-P-C4' energy: -165.186 flat angles P-C4'-P energy: -111.361 tors. eta vs tors. theta energy: -187.861 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2106.111085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.111085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.044434 (E_RNA) where: Base-Base interactions energy: -1399.082 where: short stacking energy: -610.932 Base-Backbone interact. energy: -0.834 local terms energy: -707.128324 where: bonds (distance) C4'-P energy: -135.252 bonds (distance) P-C4' energy: -140.437 flat angles C4'-P-C4' energy: -150.641 flat angles P-C4'-P energy: -91.079 tors. eta vs tors. theta energy: -189.719 Dist. restrs. and SS energy: 0.933 (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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2051.266803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.266803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.511289 (E_RNA) where: Base-Base interactions energy: -1376.388 where: short stacking energy: -616.357 Base-Backbone interact. energy: -5.791 local terms energy: -676.332261 where: bonds (distance) C4'-P energy: -119.797 bonds (distance) P-C4' energy: -117.815 flat angles C4'-P-C4' energy: -167.326 flat angles P-C4'-P energy: -82.156 tors. eta vs tors. theta energy: -189.238 Dist. restrs. and SS energy: 7.244 (S_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: 367 Temperature: 1.150000 Total energy: -1809.105412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.105412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.648741 (E_RNA) where: Base-Base interactions energy: -1192.540 where: short stacking energy: -508.087 Base-Backbone interact. energy: -3.025 local terms energy: -615.083751 where: bonds (distance) C4'-P energy: -124.501 bonds (distance) P-C4' energy: -129.472 flat angles C4'-P-C4' energy: -136.715 flat angles P-C4'-P energy: -86.797 tors. eta vs tors. theta energy: -137.598 Dist. restrs. and SS energy: 1.543 (S_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: 367 Temperature: 1.200000 Total energy: -1585.538690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.538690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.328052 (E_RNA) where: Base-Base interactions energy: -1034.956 where: short stacking energy: -454.868 Base-Backbone interact. energy: -2.834 local terms energy: -552.539001 where: bonds (distance) C4'-P energy: -94.400 bonds (distance) P-C4' energy: -139.489 flat angles C4'-P-C4' energy: -116.353 flat angles P-C4'-P energy: -83.694 tors. eta vs tors. theta energy: -118.603 Dist. restrs. and SS energy: 4.789 (S_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: 367 Temperature: 1.250000 Total energy: -1473.090654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.090654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.302623 (E_RNA) where: Base-Base interactions energy: -948.971 where: short stacking energy: -405.362 Base-Backbone interact. energy: 0.461 local terms energy: -531.793210 where: bonds (distance) C4'-P energy: -117.088 bonds (distance) P-C4' energy: -113.391 flat angles C4'-P-C4' energy: -123.645 flat angles P-C4'-P energy: -73.679 tors. eta vs tors. theta energy: -103.991 Dist. restrs. and SS energy: 7.212 (S_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: 367 Temperature: 1.300000 Total energy: -1343.806737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.806737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.691473 (E_RNA) where: Base-Base interactions energy: -874.258 where: short stacking energy: -385.040 Base-Backbone interact. energy: 0.651 local terms energy: -485.084876 where: bonds (distance) C4'-P energy: -113.189 bonds (distance) P-C4' energy: -114.296 flat angles C4'-P-C4' energy: -114.202 flat angles P-C4'-P energy: -65.899 tors. eta vs tors. theta energy: -77.498 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1285.341361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.002786 (E_RNA) where: Base-Base interactions energy: -838.900 where: short stacking energy: -341.694 Base-Backbone interact. energy: -2.718 local terms energy: -455.384096 where: bonds (distance) C4'-P energy: -96.051 bonds (distance) P-C4' energy: -110.693 flat angles C4'-P-C4' energy: -117.739 flat angles P-C4'-P energy: -76.471 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 11.661 (S_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: -2420.391700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.391700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.479506 (E_RNA) where: Base-Base interactions energy: -1662.319 where: short stacking energy: -698.759 Base-Backbone interact. energy: -7.012 local terms energy: -758.149369 where: bonds (distance) C4'-P energy: -143.531 bonds (distance) P-C4' energy: -143.036 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -99.361 tors. eta vs tors. theta energy: -217.754 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2400.360698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.360698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.230729 (E_RNA) where: Base-Base interactions energy: -1632.289 where: short stacking energy: -682.759 Base-Backbone interact. energy: -5.836 local terms energy: -770.105392 where: bonds (distance) C4'-P energy: -133.477 bonds (distance) P-C4' energy: -149.757 flat angles C4'-P-C4' energy: -158.672 flat angles P-C4'-P energy: -108.526 tors. eta vs tors. theta energy: -219.673 Dist. restrs. and SS energy: 7.870 (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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2220.191846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.191846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.450018 (E_RNA) where: Base-Base interactions energy: -1509.989 where: short stacking energy: -642.047 Base-Backbone interact. energy: -2.456 local terms energy: -716.005468 where: bonds (distance) C4'-P energy: -137.733 bonds (distance) P-C4' energy: -125.577 flat angles C4'-P-C4' energy: -155.274 flat angles P-C4'-P energy: -105.216 tors. eta vs tors. theta energy: -192.206 Dist. restrs. and SS energy: 8.258 (S_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: 368 Temperature: 1.050000 Total energy: -2070.213709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.213709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.385103 (E_RNA) where: Base-Base interactions energy: -1383.878 where: short stacking energy: -596.244 Base-Backbone interact. energy: -0.729 local terms energy: -687.778556 where: bonds (distance) C4'-P energy: -122.649 bonds (distance) P-C4' energy: -133.181 flat angles C4'-P-C4' energy: -149.083 flat angles P-C4'-P energy: -97.870 tors. eta vs tors. theta energy: -184.995 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2034.788537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.788537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.330211 (E_RNA) where: Base-Base interactions energy: -1382.298 where: short stacking energy: -602.568 Base-Backbone interact. energy: -1.633 local terms energy: -659.399867 where: bonds (distance) C4'-P energy: -128.246 bonds (distance) P-C4' energy: -124.009 flat angles C4'-P-C4' energy: -148.347 flat angles P-C4'-P energy: -79.405 tors. eta vs tors. theta energy: -179.393 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1819.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.232629 (E_RNA) where: Base-Base interactions energy: -1221.722 where: short stacking energy: -525.481 Base-Backbone interact. energy: -4.268 local terms energy: -595.242887 where: bonds (distance) C4'-P energy: -105.356 bonds (distance) P-C4' energy: -122.285 flat angles C4'-P-C4' energy: -137.616 flat angles P-C4'-P energy: -82.751 tors. eta vs tors. theta energy: -147.234 Dist. restrs. and SS energy: 1.590 (S_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: 368 Temperature: 1.200000 Total energy: -1592.609493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.609493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.911472 (E_RNA) where: Base-Base interactions energy: -1039.445 where: short stacking energy: -449.180 Base-Backbone interact. energy: 0.449 local terms energy: -556.916206 where: bonds (distance) C4'-P energy: -118.134 bonds (distance) P-C4' energy: -126.318 flat angles C4'-P-C4' energy: -119.032 flat angles P-C4'-P energy: -81.393 tors. eta vs tors. theta energy: -112.038 Dist. restrs. and SS energy: 3.302 (S_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: 368 Temperature: 1.250000 Total energy: -1528.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.822949 (E_RNA) where: Base-Base interactions energy: -980.715 where: short stacking energy: -414.196 Base-Backbone interact. energy: 3.900 local terms energy: -558.008008 where: bonds (distance) C4'-P energy: -120.671 bonds (distance) P-C4' energy: -129.510 flat angles C4'-P-C4' energy: -128.461 flat angles P-C4'-P energy: -68.511 tors. eta vs tors. theta energy: -110.855 Dist. restrs. and SS energy: 6.505 (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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1375.473439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.473439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.529326 (E_RNA) where: Base-Base interactions energy: -911.569 where: short stacking energy: -372.712 Base-Backbone interact. energy: -0.959 local terms energy: -470.001228 where: bonds (distance) C4'-P energy: -112.218 bonds (distance) P-C4' energy: -124.911 flat angles C4'-P-C4' energy: -102.580 flat angles P-C4'-P energy: -65.390 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: 7.056 (S_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: -1335.460169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.460169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.265086 (E_RNA) where: Base-Base interactions energy: -866.720 where: short stacking energy: -375.907 Base-Backbone interact. energy: -1.383 local terms energy: -481.161621 where: bonds (distance) C4'-P energy: -121.192 bonds (distance) P-C4' energy: -121.008 flat angles C4'-P-C4' energy: -112.268 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 13.805 (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: 369 Temperature: 0.900000 Total energy: -2420.981902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.981902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.011013 (E_RNA) where: Base-Base interactions energy: -1650.857 where: short stacking energy: -700.196 Base-Backbone interact. energy: -4.925 local terms energy: -771.229409 where: bonds (distance) C4'-P energy: -135.411 bonds (distance) P-C4' energy: -142.851 flat angles C4'-P-C4' energy: -156.736 flat angles P-C4'-P energy: -109.024 tors. eta vs tors. theta energy: -227.208 Dist. restrs. and SS energy: 6.029 (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: 369 Temperature: 0.950000 Total energy: -2360.099075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.099075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.204647 (E_RNA) where: Base-Base interactions energy: -1628.818 where: short stacking energy: -686.137 Base-Backbone interact. energy: -8.426 local terms energy: -732.960106 where: bonds (distance) C4'-P energy: -127.819 bonds (distance) P-C4' energy: -126.230 flat angles C4'-P-C4' energy: -151.664 flat angles P-C4'-P energy: -101.824 tors. eta vs tors. theta energy: -225.423 Dist. restrs. and SS energy: 10.106 (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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2234.661183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.661183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.162820 (E_RNA) where: Base-Base interactions energy: -1523.964 where: short stacking energy: -653.967 Base-Backbone interact. energy: 1.955 local terms energy: -722.153803 where: bonds (distance) C4'-P energy: -128.921 bonds (distance) P-C4' energy: -136.048 flat angles C4'-P-C4' energy: -154.162 flat angles P-C4'-P energy: -103.782 tors. eta vs tors. theta energy: -199.242 Dist. restrs. and SS energy: 9.502 (S_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: 369 Temperature: 1.050000 Total energy: -2085.223486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.223486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.922202 (E_RNA) where: Base-Base interactions energy: -1395.056 where: short stacking energy: -610.167 Base-Backbone interact. energy: 0.831 local terms energy: -692.697423 where: bonds (distance) C4'-P energy: -123.257 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -158.827 flat angles P-C4'-P energy: -83.496 tors. eta vs tors. theta energy: -203.242 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2045.959506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.959506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.593917 (E_RNA) where: Base-Base interactions energy: -1400.467 where: short stacking energy: -618.744 Base-Backbone interact. energy: 4.276 local terms energy: -663.403292 where: bonds (distance) C4'-P energy: -138.195 bonds (distance) P-C4' energy: -128.252 flat angles C4'-P-C4' energy: -142.425 flat angles P-C4'-P energy: -79.435 tors. eta vs tors. theta energy: -175.096 Dist. restrs. and SS energy: 13.634 (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: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1764.044406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.044406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.270442 (E_RNA) where: Base-Base interactions energy: -1161.246 where: short stacking energy: -498.253 Base-Backbone interact. energy: 0.102 local terms energy: -605.126217 where: bonds (distance) C4'-P energy: -130.896 bonds (distance) P-C4' energy: -131.870 flat angles C4'-P-C4' energy: -128.906 flat angles P-C4'-P energy: -78.895 tors. eta vs tors. theta energy: -134.560 Dist. restrs. and SS energy: 2.226 (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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1606.477497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.477497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.454942 (E_RNA) where: Base-Base interactions energy: -1071.580 where: short stacking energy: -446.517 Base-Backbone interact. energy: -3.028 local terms energy: -534.847018 where: bonds (distance) C4'-P energy: -101.506 bonds (distance) P-C4' energy: -112.071 flat angles C4'-P-C4' energy: -135.533 flat angles P-C4'-P energy: -79.696 tors. eta vs tors. theta energy: -106.042 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1566.241931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.241931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.767245 (E_RNA) where: Base-Base interactions energy: -999.466 where: short stacking energy: -427.171 Base-Backbone interact. energy: -1.193 local terms energy: -569.108310 where: bonds (distance) C4'-P energy: -121.385 bonds (distance) P-C4' energy: -117.911 flat angles C4'-P-C4' energy: -127.005 flat angles P-C4'-P energy: -91.594 tors. eta vs tors. theta energy: -111.214 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1435.757885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.757885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.987696 (E_RNA) where: Base-Base interactions energy: -941.254 where: short stacking energy: -389.582 Base-Backbone interact. energy: -0.974 local terms energy: -498.759531 where: bonds (distance) C4'-P energy: -111.745 bonds (distance) P-C4' energy: -115.259 flat angles C4'-P-C4' energy: -110.140 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -97.961 Dist. restrs. and SS energy: 5.230 (S_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: -1259.827704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.827704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.146680 (E_RNA) where: Base-Base interactions energy: -820.254 where: short stacking energy: -361.664 Base-Backbone interact. energy: 4.464 local terms energy: -457.356021 where: bonds (distance) C4'-P energy: -107.849 bonds (distance) P-C4' energy: -112.119 flat angles C4'-P-C4' energy: -122.234 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -60.186 Dist. restrs. and SS energy: 13.319 (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: 370 Temperature: 0.900000 Total energy: -2448.614183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.614183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.586007 (E_RNA) where: Base-Base interactions energy: -1663.069 where: short stacking energy: -716.465 Base-Backbone interact. energy: -3.001 local terms energy: -790.515970 where: bonds (distance) C4'-P energy: -123.767 bonds (distance) P-C4' energy: -146.408 flat angles C4'-P-C4' energy: -167.572 flat angles P-C4'-P energy: -120.844 tors. eta vs tors. theta energy: -231.924 Dist. restrs. and SS energy: 7.972 (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: 370 Temperature: 0.950000 Total energy: -2339.398505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.398505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.545061 (E_RNA) where: Base-Base interactions energy: -1595.461 where: short stacking energy: -673.029 Base-Backbone interact. energy: -1.985 local terms energy: -750.098438 where: bonds (distance) C4'-P energy: -145.876 bonds (distance) P-C4' energy: -133.014 flat angles C4'-P-C4' energy: -160.468 flat angles P-C4'-P energy: -95.842 tors. eta vs tors. theta energy: -214.898 Dist. restrs. and SS energy: 8.147 (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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2253.768371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.768371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.855004 (E_RNA) where: Base-Base interactions energy: -1541.562 where: short stacking energy: -653.328 Base-Backbone interact. energy: -6.131 local terms energy: -712.162186 where: bonds (distance) C4'-P energy: -125.035 bonds (distance) P-C4' energy: -134.688 flat angles C4'-P-C4' energy: -153.906 flat angles P-C4'-P energy: -97.791 tors. eta vs tors. theta energy: -200.742 Dist. restrs. and SS energy: 6.087 (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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2084.834422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.834422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.531544 (E_RNA) where: Base-Base interactions energy: -1424.421 where: short stacking energy: -635.138 Base-Backbone interact. energy: -3.888 local terms energy: -658.223360 where: bonds (distance) C4'-P energy: -111.735 bonds (distance) P-C4' energy: -133.727 flat angles C4'-P-C4' energy: -141.205 flat angles P-C4'-P energy: -81.934 tors. eta vs tors. theta energy: -189.622 Dist. restrs. and SS energy: 1.697 (S_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: 370 Temperature: 1.100000 Total energy: -2021.412210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.412210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.342376 (E_RNA) where: Base-Base interactions energy: -1363.411 where: short stacking energy: -584.783 Base-Backbone interact. energy: -1.669 local terms energy: -666.262388 where: bonds (distance) C4'-P energy: -128.316 bonds (distance) P-C4' energy: -120.889 flat angles C4'-P-C4' energy: -148.895 flat angles P-C4'-P energy: -82.823 tors. eta vs tors. theta energy: -185.340 Dist. restrs. and SS energy: 9.930 (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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1784.026691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.026691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.113964 (E_RNA) where: Base-Base interactions energy: -1179.216 where: short stacking energy: -504.812 Base-Backbone interact. energy: -1.496 local terms energy: -605.402201 where: bonds (distance) C4'-P energy: -113.459 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -141.162 flat angles P-C4'-P energy: -94.583 tors. eta vs tors. theta energy: -136.685 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: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1596.460744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.460744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.356809 (E_RNA) where: Base-Base interactions energy: -1066.327 where: short stacking energy: -445.181 Base-Backbone interact. energy: 3.337 local terms energy: -535.366948 where: bonds (distance) C4'-P energy: -111.445 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -122.181 flat angles P-C4'-P energy: -88.130 tors. eta vs tors. theta energy: -111.220 Dist. restrs. and SS energy: 1.896 (S_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: 370 Temperature: 1.250000 Total energy: -1562.467489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.467489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.463414 (E_RNA) where: Base-Base interactions energy: -1012.830 where: short stacking energy: -421.786 Base-Backbone interact. energy: -4.090 local terms energy: -553.543474 where: bonds (distance) C4'-P energy: -110.195 bonds (distance) P-C4' energy: -134.825 flat angles C4'-P-C4' energy: -119.606 flat angles P-C4'-P energy: -75.479 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1434.090604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.090604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.987456 (E_RNA) where: Base-Base interactions energy: -932.924 where: short stacking energy: -379.565 Base-Backbone interact. energy: -3.173 local terms energy: -499.889857 where: bonds (distance) C4'-P energy: -105.479 bonds (distance) P-C4' energy: -113.398 flat angles C4'-P-C4' energy: -115.632 flat angles P-C4'-P energy: -71.225 tors. eta vs tors. theta energy: -94.156 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1256.149489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.149489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.734493 (E_RNA) where: Base-Base interactions energy: -791.222 where: short stacking energy: -360.775 Base-Backbone interact. energy: 0.361 local terms energy: -481.873640 where: bonds (distance) C4'-P energy: -109.219 bonds (distance) P-C4' energy: -111.146 flat angles C4'-P-C4' energy: -124.680 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 16.585 (S_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: -2455.710864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.710864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.978212 (E_RNA) where: Base-Base interactions energy: -1658.657 where: short stacking energy: -716.045 Base-Backbone interact. energy: -5.544 local terms energy: -797.776864 where: bonds (distance) C4'-P energy: -139.440 bonds (distance) P-C4' energy: -141.441 flat angles C4'-P-C4' energy: -164.820 flat angles P-C4'-P energy: -110.656 tors. eta vs tors. theta energy: -241.419 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2375.762319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.762319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.477308 (E_RNA) where: Base-Base interactions energy: -1649.084 where: short stacking energy: -683.733 Base-Backbone interact. energy: -5.788 local terms energy: -729.605760 where: bonds (distance) C4'-P energy: -118.120 bonds (distance) P-C4' energy: -127.429 flat angles C4'-P-C4' energy: -170.665 flat angles P-C4'-P energy: -92.175 tors. eta vs tors. theta energy: -221.217 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2237.451082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.451082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.648117 (E_RNA) where: Base-Base interactions energy: -1524.159 where: short stacking energy: -660.408 Base-Backbone interact. energy: -4.243 local terms energy: -717.245382 where: bonds (distance) C4'-P energy: -123.722 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -149.013 flat angles P-C4'-P energy: -103.981 tors. eta vs tors. theta energy: -209.271 Dist. restrs. and SS energy: 8.197 (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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2083.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.983488 (E_RNA) where: Base-Base interactions energy: -1392.624 where: short stacking energy: -598.595 Base-Backbone interact. energy: -3.283 local terms energy: -699.076606 where: bonds (distance) C4'-P energy: -121.526 bonds (distance) P-C4' energy: -152.614 flat angles C4'-P-C4' energy: -135.905 flat angles P-C4'-P energy: -108.135 tors. eta vs tors. theta energy: -180.897 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1984.221541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.221541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.481906 (E_RNA) where: Base-Base interactions energy: -1344.599 where: short stacking energy: -572.047 Base-Backbone interact. energy: 2.755 local terms energy: -643.638013 where: bonds (distance) C4'-P energy: -115.832 bonds (distance) P-C4' energy: -120.178 flat angles C4'-P-C4' energy: -135.485 flat angles P-C4'-P energy: -102.321 tors. eta vs tors. theta energy: -169.823 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1807.387683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.387683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.306684 (E_RNA) where: Base-Base interactions energy: -1187.598 where: short stacking energy: -521.386 Base-Backbone interact. energy: -3.173 local terms energy: -619.536458 where: bonds (distance) C4'-P energy: -144.286 bonds (distance) P-C4' energy: -101.663 flat angles C4'-P-C4' energy: -123.781 flat angles P-C4'-P energy: -99.083 tors. eta vs tors. theta energy: -150.724 Dist. restrs. and SS energy: 2.919 (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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1559.867459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.867459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.179429 (E_RNA) where: Base-Base interactions energy: -1014.971 where: short stacking energy: -440.034 Base-Backbone interact. energy: -1.947 local terms energy: -546.262057 where: bonds (distance) C4'-P energy: -117.592 bonds (distance) P-C4' energy: -118.814 flat angles C4'-P-C4' energy: -128.173 flat angles P-C4'-P energy: -66.101 tors. eta vs tors. theta energy: -115.582 Dist. restrs. and SS energy: 3.312 (S_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: 371 Temperature: 1.250000 Total energy: -1522.099897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.099897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.261737 (E_RNA) where: Base-Base interactions energy: -959.678 where: short stacking energy: -420.084 Base-Backbone interact. energy: -0.567 local terms energy: -566.016164 where: bonds (distance) C4'-P energy: -137.319 bonds (distance) P-C4' energy: -115.842 flat angles C4'-P-C4' energy: -115.928 flat angles P-C4'-P energy: -79.603 tors. eta vs tors. theta energy: -117.324 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1450.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.185719 (E_RNA) where: Base-Base interactions energy: -974.054 where: short stacking energy: -398.100 Base-Backbone interact. energy: -0.850 local terms energy: -478.281154 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -93.787 flat angles C4'-P-C4' energy: -116.389 flat angles P-C4'-P energy: -80.932 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 2.311 (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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1259.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.246228 (E_RNA) where: Base-Base interactions energy: -770.472 where: short stacking energy: -345.662 Base-Backbone interact. energy: -0.331 local terms energy: -504.443611 where: bonds (distance) C4'-P energy: -119.074 bonds (distance) P-C4' energy: -119.386 flat angles C4'-P-C4' energy: -105.847 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -86.640 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2449.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.890437 (E_RNA) where: Base-Base interactions energy: -1635.224 where: short stacking energy: -719.869 Base-Backbone interact. energy: -1.790 local terms energy: -816.876102 where: bonds (distance) C4'-P energy: -143.903 bonds (distance) P-C4' energy: -139.378 flat angles C4'-P-C4' energy: -168.868 flat angles P-C4'-P energy: -127.627 tors. eta vs tors. theta energy: -237.100 Dist. restrs. and SS energy: 4.525 (S_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: -2371.896421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.896421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.451033 (E_RNA) where: Base-Base interactions energy: -1615.425 where: short stacking energy: -650.395 Base-Backbone interact. energy: -8.388 local terms energy: -758.637772 where: bonds (distance) C4'-P energy: -128.121 bonds (distance) P-C4' energy: -146.207 flat angles C4'-P-C4' energy: -165.918 flat angles P-C4'-P energy: -109.948 tors. eta vs tors. theta energy: -208.444 Dist. restrs. and SS energy: 10.555 (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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2239.103591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.103591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.326172 (E_RNA) where: Base-Base interactions energy: -1527.485 where: short stacking energy: -672.033 Base-Backbone interact. energy: -0.844 local terms energy: -715.997039 where: bonds (distance) C4'-P energy: -127.010 bonds (distance) P-C4' energy: -134.742 flat angles C4'-P-C4' energy: -154.756 flat angles P-C4'-P energy: -104.655 tors. eta vs tors. theta energy: -194.834 Dist. restrs. and SS energy: 5.223 (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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2104.016202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.016202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.593787 (E_RNA) where: Base-Base interactions energy: -1446.359 where: short stacking energy: -614.431 Base-Backbone interact. energy: -4.440 local terms energy: -658.793983 where: bonds (distance) C4'-P energy: -140.956 bonds (distance) P-C4' energy: -120.968 flat angles C4'-P-C4' energy: -135.501 flat angles P-C4'-P energy: -89.086 tors. eta vs tors. theta energy: -172.283 Dist. restrs. and SS energy: 5.578 (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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1973.501763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.501763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.562409 (E_RNA) where: Base-Base interactions energy: -1315.684 where: short stacking energy: -563.919 Base-Backbone interact. energy: -2.658 local terms energy: -658.219940 where: bonds (distance) C4'-P energy: -128.865 bonds (distance) P-C4' energy: -125.690 flat angles C4'-P-C4' energy: -145.931 flat angles P-C4'-P energy: -92.607 tors. eta vs tors. theta energy: -165.126 Dist. restrs. and SS energy: 3.061 (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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1820.380297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.380297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.134948 (E_RNA) where: Base-Base interactions energy: -1197.704 where: short stacking energy: -514.674 Base-Backbone interact. energy: -2.861 local terms energy: -621.569542 where: bonds (distance) C4'-P energy: -116.995 bonds (distance) P-C4' energy: -134.023 flat angles C4'-P-C4' energy: -144.223 flat angles P-C4'-P energy: -78.792 tors. eta vs tors. theta energy: -147.536 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1597.183474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.183474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.795873 (E_RNA) where: Base-Base interactions energy: -1029.039 where: short stacking energy: -450.101 Base-Backbone interact. energy: -1.404 local terms energy: -568.353142 where: bonds (distance) C4'-P energy: -123.548 bonds (distance) P-C4' energy: -123.936 flat angles C4'-P-C4' energy: -131.800 flat angles P-C4'-P energy: -83.838 tors. eta vs tors. theta energy: -105.231 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1506.786529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.786529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.109991 (E_RNA) where: Base-Base interactions energy: -981.205 where: short stacking energy: -417.590 Base-Backbone interact. energy: -0.665 local terms energy: -529.240411 where: bonds (distance) C4'-P energy: -113.051 bonds (distance) P-C4' energy: -108.858 flat angles C4'-P-C4' energy: -136.784 flat angles P-C4'-P energy: -69.169 tors. eta vs tors. theta energy: -101.379 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1455.703224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.703224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.623087 (E_RNA) where: Base-Base interactions energy: -929.538 where: short stacking energy: -389.025 Base-Backbone interact. energy: 0.421 local terms energy: -533.506181 where: bonds (distance) C4'-P energy: -117.482 bonds (distance) P-C4' energy: -128.120 flat angles C4'-P-C4' energy: -123.676 flat angles P-C4'-P energy: -77.433 tors. eta vs tors. theta energy: -86.795 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: 372 Temperature: 1.350000 Total energy: -1327.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.895915 (E_RNA) where: Base-Base interactions energy: -844.387 where: short stacking energy: -370.598 Base-Backbone interact. energy: 4.730 local terms energy: -494.238680 where: bonds (distance) C4'-P energy: -107.959 bonds (distance) P-C4' energy: -120.697 flat angles C4'-P-C4' energy: -108.626 flat angles P-C4'-P energy: -72.814 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 6.610 (S_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: -2431.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.525017 (E_RNA) where: Base-Base interactions energy: -1638.831 where: short stacking energy: -709.094 Base-Backbone interact. energy: -2.398 local terms energy: -797.296189 where: bonds (distance) C4'-P energy: -133.753 bonds (distance) P-C4' energy: -155.656 flat angles C4'-P-C4' energy: -157.037 flat angles P-C4'-P energy: -118.044 tors. eta vs tors. theta energy: -232.806 Dist. restrs. and SS energy: 6.618 (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: 373 Temperature: 0.950000 Total energy: -2350.742378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.742378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.324291 (E_RNA) where: Base-Base interactions energy: -1610.031 where: short stacking energy: -671.618 Base-Backbone interact. energy: -6.040 local terms energy: -746.253429 where: bonds (distance) C4'-P energy: -131.961 bonds (distance) P-C4' energy: -135.223 flat angles C4'-P-C4' energy: -150.423 flat angles P-C4'-P energy: -115.042 tors. eta vs tors. theta energy: -213.604 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2247.326753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.326753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.804170 (E_RNA) where: Base-Base interactions energy: -1532.285 where: short stacking energy: -658.424 Base-Backbone interact. energy: -1.454 local terms energy: -718.064568 where: bonds (distance) C4'-P energy: -125.664 bonds (distance) P-C4' energy: -135.749 flat angles C4'-P-C4' energy: -143.995 flat angles P-C4'-P energy: -108.421 tors. eta vs tors. theta energy: -204.236 Dist. restrs. and SS energy: 4.477 (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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2112.535780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.535780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.843025 (E_RNA) where: Base-Base interactions energy: -1440.475 where: short stacking energy: -603.390 Base-Backbone interact. energy: -1.121 local terms energy: -677.247457 where: bonds (distance) C4'-P energy: -126.911 bonds (distance) P-C4' energy: -128.766 flat angles C4'-P-C4' energy: -144.352 flat angles P-C4'-P energy: -85.071 tors. eta vs tors. theta energy: -192.146 Dist. restrs. and SS energy: 6.307 (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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1935.453835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.453835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.251213 (E_RNA) where: Base-Base interactions energy: -1288.870 where: short stacking energy: -556.607 Base-Backbone interact. energy: -1.667 local terms energy: -647.714161 where: bonds (distance) C4'-P energy: -114.281 bonds (distance) P-C4' energy: -129.686 flat angles C4'-P-C4' energy: -147.626 flat angles P-C4'-P energy: -87.713 tors. eta vs tors. theta energy: -168.409 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1740.825519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.825519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.581432 (E_RNA) where: Base-Base interactions energy: -1192.209 where: short stacking energy: -503.245 Base-Backbone interact. energy: 4.271 local terms energy: -554.643408 where: bonds (distance) C4'-P energy: -102.282 bonds (distance) P-C4' energy: -99.765 flat angles C4'-P-C4' energy: -130.957 flat angles P-C4'-P energy: -93.669 tors. eta vs tors. theta energy: -127.970 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1619.024138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.024138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.973551 (E_RNA) where: Base-Base interactions energy: -1062.078 where: short stacking energy: -459.664 Base-Backbone interact. energy: -0.880 local terms energy: -558.015397 where: bonds (distance) C4'-P energy: -115.044 bonds (distance) P-C4' energy: -110.176 flat angles C4'-P-C4' energy: -122.302 flat angles P-C4'-P energy: -91.725 tors. eta vs tors. theta energy: -118.769 Dist. restrs. and SS energy: 1.949 (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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1588.899552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.899552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.198754 (E_RNA) where: Base-Base interactions energy: -1038.286 where: short stacking energy: -434.670 Base-Backbone interact. energy: -2.421 local terms energy: -551.491277 where: bonds (distance) C4'-P energy: -107.693 bonds (distance) P-C4' energy: -126.324 flat angles C4'-P-C4' energy: -137.583 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -105.647 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1395.410176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.410176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.237373 (E_RNA) where: Base-Base interactions energy: -924.686 where: short stacking energy: -386.535 Base-Backbone interact. energy: 7.105 local terms energy: -480.655698 where: bonds (distance) C4'-P energy: -104.736 bonds (distance) P-C4' energy: -118.171 flat angles C4'-P-C4' energy: -93.817 flat angles P-C4'-P energy: -75.876 tors. eta vs tors. theta energy: -88.056 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: 373 Temperature: 1.350000 Total energy: -1284.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.877456 (E_RNA) where: Base-Base interactions energy: -837.424 where: short stacking energy: -362.949 Base-Backbone interact. energy: 3.358 local terms energy: -460.811003 where: bonds (distance) C4'-P energy: -107.190 bonds (distance) P-C4' energy: -87.935 flat angles C4'-P-C4' energy: -119.769 flat angles P-C4'-P energy: -71.546 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 10.856 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2444.352174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.352174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.741942 (E_RNA) where: Base-Base interactions energy: -1674.862 where: short stacking energy: -720.681 Base-Backbone interact. energy: -2.202 local terms energy: -771.677737 where: bonds (distance) C4'-P energy: -139.127 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -154.592 flat angles P-C4'-P energy: -109.374 tors. eta vs tors. theta energy: -236.301 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2358.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.578366 (E_RNA) where: Base-Base interactions energy: -1645.763 where: short stacking energy: -667.878 Base-Backbone interact. energy: -3.855 local terms energy: -719.960181 where: bonds (distance) C4'-P energy: -123.285 bonds (distance) P-C4' energy: -131.618 flat angles C4'-P-C4' energy: -157.784 flat angles P-C4'-P energy: -104.629 tors. eta vs tors. theta energy: -202.645 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2212.262103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.262103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.733294 (E_RNA) where: Base-Base interactions energy: -1516.530 where: short stacking energy: -634.778 Base-Backbone interact. energy: -4.410 local terms energy: -696.793874 where: bonds (distance) C4'-P energy: -129.175 bonds (distance) P-C4' energy: -133.420 flat angles C4'-P-C4' energy: -147.178 flat angles P-C4'-P energy: -98.592 tors. eta vs tors. theta energy: -188.430 Dist. restrs. and SS energy: 5.471 (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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2105.288036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.288036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.116495 (E_RNA) where: Base-Base interactions energy: -1440.604 where: short stacking energy: -616.064 Base-Backbone interact. energy: 0.634 local terms energy: -671.145685 where: bonds (distance) C4'-P energy: -108.425 bonds (distance) P-C4' energy: -116.764 flat angles C4'-P-C4' energy: -153.853 flat angles P-C4'-P energy: -104.071 tors. eta vs tors. theta energy: -188.032 Dist. restrs. and SS energy: 5.828 (S_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: 374 Temperature: 1.100000 Total energy: -1931.019666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.019666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.422299 (E_RNA) where: Base-Base interactions energy: -1309.770 where: short stacking energy: -568.981 Base-Backbone interact. energy: -0.570 local terms energy: -623.083133 where: bonds (distance) C4'-P energy: -117.501 bonds (distance) P-C4' energy: -124.508 flat angles C4'-P-C4' energy: -129.528 flat angles P-C4'-P energy: -91.340 tors. eta vs tors. theta energy: -160.206 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1787.652424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.652424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.156141 (E_RNA) where: Base-Base interactions energy: -1180.471 where: short stacking energy: -519.326 Base-Backbone interact. energy: -4.355 local terms energy: -605.330481 where: bonds (distance) C4'-P energy: -95.851 bonds (distance) P-C4' energy: -130.696 flat angles C4'-P-C4' energy: -126.314 flat angles P-C4'-P energy: -106.639 tors. eta vs tors. theta energy: -145.830 Dist. restrs. and SS energy: 2.504 (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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1622.824257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.824257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.596779 (E_RNA) where: Base-Base interactions energy: -1080.299 where: short stacking energy: -469.372 Base-Backbone interact. energy: 1.340 local terms energy: -547.637448 where: bonds (distance) C4'-P energy: -104.346 bonds (distance) P-C4' energy: -109.038 flat angles C4'-P-C4' energy: -139.138 flat angles P-C4'-P energy: -75.310 tors. eta vs tors. theta energy: -119.806 Dist. restrs. and SS energy: 3.773 (S_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: 374 Temperature: 1.250000 Total energy: -1558.019169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.019169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.421200 (E_RNA) where: Base-Base interactions energy: -1041.020 where: short stacking energy: -434.015 Base-Backbone interact. energy: 2.038 local terms energy: -522.439300 where: bonds (distance) C4'-P energy: -115.528 bonds (distance) P-C4' energy: -118.976 flat angles C4'-P-C4' energy: -110.976 flat angles P-C4'-P energy: -80.538 tors. eta vs tors. theta energy: -96.420 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1372.442814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.442814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.346512 (E_RNA) where: Base-Base interactions energy: -892.280 where: short stacking energy: -386.843 Base-Backbone interact. energy: -0.476 local terms energy: -483.590118 where: bonds (distance) C4'-P energy: -108.721 bonds (distance) P-C4' energy: -118.511 flat angles C4'-P-C4' energy: -114.299 flat angles P-C4'-P energy: -65.440 tors. eta vs tors. theta energy: -76.618 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1252.836867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.155385 (E_RNA) where: Base-Base interactions energy: -807.401 where: short stacking energy: -339.085 Base-Backbone interact. energy: 0.529 local terms energy: -458.283491 where: bonds (distance) C4'-P energy: -97.814 bonds (distance) P-C4' energy: -103.801 flat angles C4'-P-C4' energy: -107.406 flat angles P-C4'-P energy: -76.226 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: 12.319 (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: 375 Temperature: 0.900000 Total energy: -2415.775824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.775824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.308060 (E_RNA) where: Base-Base interactions energy: -1639.700 where: short stacking energy: -695.480 Base-Backbone interact. energy: -1.797 local terms energy: -781.810318 where: bonds (distance) C4'-P energy: -133.765 bonds (distance) P-C4' energy: -151.614 flat angles C4'-P-C4' energy: -161.267 flat angles P-C4'-P energy: -111.512 tors. eta vs tors. theta energy: -223.653 Dist. restrs. and SS energy: 7.532 (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: 375 Temperature: 0.950000 Total energy: -2352.517593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.517593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.219308 (E_RNA) where: Base-Base interactions energy: -1621.679 where: short stacking energy: -660.685 Base-Backbone interact. energy: -2.706 local terms energy: -738.834574 where: bonds (distance) C4'-P energy: -131.998 bonds (distance) P-C4' energy: -144.017 flat angles C4'-P-C4' energy: -152.917 flat angles P-C4'-P energy: -99.725 tors. eta vs tors. theta energy: -210.177 Dist. restrs. and SS energy: 10.702 (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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2212.442017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.442017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.064380 (E_RNA) where: Base-Base interactions energy: -1511.457 where: short stacking energy: -635.040 Base-Backbone interact. energy: -3.369 local terms energy: -702.238679 where: bonds (distance) C4'-P energy: -137.798 bonds (distance) P-C4' energy: -122.274 flat angles C4'-P-C4' energy: -151.289 flat angles P-C4'-P energy: -91.530 tors. eta vs tors. theta energy: -199.347 Dist. restrs. and SS energy: 4.622 (S_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: -2112.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.006126 (E_RNA) where: Base-Base interactions energy: -1436.665 where: short stacking energy: -607.991 Base-Backbone interact. energy: -4.346 local terms energy: -676.994947 where: bonds (distance) C4'-P energy: -127.119 bonds (distance) P-C4' energy: -135.505 flat angles C4'-P-C4' energy: -150.973 flat angles P-C4'-P energy: -89.457 tors. eta vs tors. theta energy: -173.941 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1987.429568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.429568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.007724 (E_RNA) where: Base-Base interactions energy: -1335.826 where: short stacking energy: -575.319 Base-Backbone interact. energy: 0.640 local terms energy: -653.821463 where: bonds (distance) C4'-P energy: -113.405 bonds (distance) P-C4' energy: -127.992 flat angles C4'-P-C4' energy: -146.453 flat angles P-C4'-P energy: -95.638 tors. eta vs tors. theta energy: -170.334 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1847.908724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.908724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.539618 (E_RNA) where: Base-Base interactions energy: -1248.906 where: short stacking energy: -521.409 Base-Backbone interact. energy: -4.132 local terms energy: -597.502141 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -137.258 flat angles C4'-P-C4' energy: -114.855 flat angles P-C4'-P energy: -78.828 tors. eta vs tors. theta energy: -143.520 Dist. restrs. and SS energy: 2.631 (S_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: 375 Temperature: 1.200000 Total energy: -1617.625366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.026207 (E_RNA) where: Base-Base interactions energy: -1088.726 where: short stacking energy: -451.862 Base-Backbone interact. energy: 2.176 local terms energy: -535.476310 where: bonds (distance) C4'-P energy: -104.665 bonds (distance) P-C4' energy: -123.642 flat angles C4'-P-C4' energy: -117.416 flat angles P-C4'-P energy: -70.749 tors. eta vs tors. theta energy: -119.004 Dist. restrs. and SS energy: 4.401 (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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1500.810788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.810788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.891442 (E_RNA) where: Base-Base interactions energy: -1017.148 where: short stacking energy: -405.752 Base-Backbone interact. energy: -1.111 local terms energy: -486.632307 where: bonds (distance) C4'-P energy: -106.324 bonds (distance) P-C4' energy: -120.207 flat angles C4'-P-C4' energy: -126.096 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -92.338 Dist. restrs. and SS energy: 4.081 (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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1314.583512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.583512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.879533 (E_RNA) where: Base-Base interactions energy: -848.836 where: short stacking energy: -374.607 Base-Backbone interact. energy: 7.334 local terms energy: -481.377133 where: bonds (distance) C4'-P energy: -108.798 bonds (distance) P-C4' energy: -125.383 flat angles C4'-P-C4' energy: -108.947 flat angles P-C4'-P energy: -69.958 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: 8.296 (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: 375 Temperature: 1.350000 Total energy: -1268.680419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.680419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.640660 (E_RNA) where: Base-Base interactions energy: -801.810 where: short stacking energy: -319.145 Base-Backbone interact. energy: 1.805 local terms energy: -471.635822 where: bonds (distance) C4'-P energy: -110.054 bonds (distance) P-C4' energy: -98.590 flat angles C4'-P-C4' energy: -111.405 flat angles P-C4'-P energy: -76.768 tors. eta vs tors. theta energy: -74.819 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2451.836102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.836102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.071009 (E_RNA) where: Base-Base interactions energy: -1663.617 where: short stacking energy: -718.159 Base-Backbone interact. energy: -5.867 local terms energy: -786.586975 where: bonds (distance) C4'-P energy: -140.721 bonds (distance) P-C4' energy: -137.271 flat angles C4'-P-C4' energy: -160.672 flat angles P-C4'-P energy: -115.553 tors. eta vs tors. theta energy: -232.370 Dist. restrs. and SS energy: 4.235 (S_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: -2367.957792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.957792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.608504 (E_RNA) where: Base-Base interactions energy: -1629.141 where: short stacking energy: -661.788 Base-Backbone interact. energy: -5.397 local terms energy: -742.071026 where: bonds (distance) C4'-P energy: -132.017 bonds (distance) P-C4' energy: -136.431 flat angles C4'-P-C4' energy: -155.350 flat angles P-C4'-P energy: -110.492 tors. eta vs tors. theta energy: -207.782 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2220.758282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.758282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.677175 (E_RNA) where: Base-Base interactions energy: -1503.186 where: short stacking energy: -648.486 Base-Backbone interact. energy: -8.037 local terms energy: -717.453833 where: bonds (distance) C4'-P energy: -118.474 bonds (distance) P-C4' energy: -151.524 flat angles C4'-P-C4' energy: -157.493 flat angles P-C4'-P energy: -88.765 tors. eta vs tors. theta energy: -201.198 Dist. restrs. and SS energy: 7.919 (S_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: 376 Temperature: 1.050000 Total energy: -2097.794926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.794926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.673821 (E_RNA) where: Base-Base interactions energy: -1392.803 where: short stacking energy: -573.183 Base-Backbone interact. energy: -0.487 local terms energy: -712.384509 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -143.863 flat angles C4'-P-C4' energy: -163.868 flat angles P-C4'-P energy: -102.679 tors. eta vs tors. theta energy: -180.756 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2001.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.835932 (E_RNA) where: Base-Base interactions energy: -1344.710 where: short stacking energy: -580.588 Base-Backbone interact. energy: -2.390 local terms energy: -656.736142 where: bonds (distance) C4'-P energy: -122.268 bonds (distance) P-C4' energy: -124.853 flat angles C4'-P-C4' energy: -133.035 flat angles P-C4'-P energy: -92.280 tors. eta vs tors. theta energy: -184.300 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: 376 Temperature: 1.150000 Total energy: -1775.931036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.931036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.300643 (E_RNA) where: Base-Base interactions energy: -1186.013 where: short stacking energy: -489.888 Base-Backbone interact. energy: 0.499 local terms energy: -592.786454 where: bonds (distance) C4'-P energy: -117.257 bonds (distance) P-C4' energy: -118.872 flat angles C4'-P-C4' energy: -140.147 flat angles P-C4'-P energy: -80.948 tors. eta vs tors. theta energy: -135.562 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1638.869900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.869900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.155805 (E_RNA) where: Base-Base interactions energy: -1081.033 where: short stacking energy: -473.989 Base-Backbone interact. energy: 6.696 local terms energy: -565.819161 where: bonds (distance) C4'-P energy: -127.102 bonds (distance) P-C4' energy: -130.122 flat angles C4'-P-C4' energy: -128.829 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -113.811 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1551.391928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.391928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.286755 (E_RNA) where: Base-Base interactions energy: -1020.576 where: short stacking energy: -407.149 Base-Backbone interact. energy: 0.010 local terms energy: -532.720349 where: bonds (distance) C4'-P energy: -115.727 bonds (distance) P-C4' energy: -113.334 flat angles C4'-P-C4' energy: -121.582 flat angles P-C4'-P energy: -73.797 tors. eta vs tors. theta energy: -108.280 Dist. restrs. and SS energy: 1.895 (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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1415.716053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.716053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.566212 (E_RNA) where: Base-Base interactions energy: -899.694 where: short stacking energy: -368.676 Base-Backbone interact. energy: 1.005 local terms energy: -522.876673 where: bonds (distance) C4'-P energy: -106.500 bonds (distance) P-C4' energy: -116.631 flat angles C4'-P-C4' energy: -127.391 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 5.850 (S_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: -1242.368914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.368914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.652852 (E_RNA) where: Base-Base interactions energy: -760.931 where: short stacking energy: -325.497 Base-Backbone interact. energy: -4.833 local terms energy: -487.889032 where: bonds (distance) C4'-P energy: -120.565 bonds (distance) P-C4' energy: -124.028 flat angles C4'-P-C4' energy: -102.570 flat angles P-C4'-P energy: -72.143 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 11.284 (S_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: -2455.385286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.385286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.000045 (E_RNA) where: Base-Base interactions energy: -1681.102 where: short stacking energy: -715.843 Base-Backbone interact. energy: -3.326 local terms energy: -775.571595 where: bonds (distance) C4'-P energy: -144.253 bonds (distance) P-C4' energy: -136.747 flat angles C4'-P-C4' energy: -161.901 flat angles P-C4'-P energy: -108.070 tors. eta vs tors. theta energy: -224.601 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2381.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.858889 (E_RNA) where: Base-Base interactions energy: -1646.861 where: short stacking energy: -666.962 Base-Backbone interact. energy: -5.424 local terms energy: -735.573711 where: bonds (distance) C4'-P energy: -129.551 bonds (distance) P-C4' energy: -136.974 flat angles C4'-P-C4' energy: -155.124 flat angles P-C4'-P energy: -89.757 tors. eta vs tors. theta energy: -224.168 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2198.782618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.782618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.426233 (E_RNA) where: Base-Base interactions energy: -1493.328 where: short stacking energy: -648.596 Base-Backbone interact. energy: -3.457 local terms energy: -710.641296 where: bonds (distance) C4'-P energy: -131.257 bonds (distance) P-C4' energy: -123.992 flat angles C4'-P-C4' energy: -158.635 flat angles P-C4'-P energy: -107.522 tors. eta vs tors. theta energy: -189.235 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2076.267891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.267891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.940931 (E_RNA) where: Base-Base interactions energy: -1367.737 where: short stacking energy: -610.315 Base-Backbone interact. energy: -1.715 local terms energy: -708.488490 where: bonds (distance) C4'-P energy: -128.022 bonds (distance) P-C4' energy: -131.158 flat angles C4'-P-C4' energy: -149.608 flat angles P-C4'-P energy: -102.452 tors. eta vs tors. theta energy: -197.247 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2037.309476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.309476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.336207 (E_RNA) where: Base-Base interactions energy: -1369.710 where: short stacking energy: -570.548 Base-Backbone interact. energy: -3.101 local terms energy: -667.524277 where: bonds (distance) C4'-P energy: -130.541 bonds (distance) P-C4' energy: -112.611 flat angles C4'-P-C4' energy: -140.244 flat angles P-C4'-P energy: -107.579 tors. eta vs tors. theta energy: -176.550 Dist. restrs. and SS energy: 3.027 (S_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: 377 Temperature: 1.150000 Total energy: -1755.155140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.155140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.053587 (E_RNA) where: Base-Base interactions energy: -1147.506 where: short stacking energy: -502.122 Base-Backbone interact. energy: -0.563 local terms energy: -608.984890 where: bonds (distance) C4'-P energy: -121.676 bonds (distance) P-C4' energy: -125.475 flat angles C4'-P-C4' energy: -135.939 flat angles P-C4'-P energy: -81.221 tors. eta vs tors. theta energy: -144.674 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1633.251176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.251176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.514557 (E_RNA) where: Base-Base interactions energy: -1051.566 where: short stacking energy: -480.757 Base-Backbone interact. energy: -2.151 local terms energy: -581.797769 where: bonds (distance) C4'-P energy: -117.320 bonds (distance) P-C4' energy: -104.674 flat angles C4'-P-C4' energy: -140.808 flat angles P-C4'-P energy: -88.248 tors. eta vs tors. theta energy: -130.748 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1531.542082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.542082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.663079 (E_RNA) where: Base-Base interactions energy: -970.193 where: short stacking energy: -439.091 Base-Backbone interact. energy: -1.327 local terms energy: -568.143492 where: bonds (distance) C4'-P energy: -121.004 bonds (distance) P-C4' energy: -127.830 flat angles C4'-P-C4' energy: -117.861 flat angles P-C4'-P energy: -89.788 tors. eta vs tors. theta energy: -111.661 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1409.897160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.897160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.917561 (E_RNA) where: Base-Base interactions energy: -912.056 where: short stacking energy: -398.383 Base-Backbone interact. energy: -3.636 local terms energy: -500.225601 where: bonds (distance) C4'-P energy: -117.973 bonds (distance) P-C4' energy: -116.762 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -101.998 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1292.094568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.094568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.660472 (E_RNA) where: Base-Base interactions energy: -837.978 where: short stacking energy: -374.164 Base-Backbone interact. energy: -1.568 local terms energy: -465.114460 where: bonds (distance) C4'-P energy: -107.772 bonds (distance) P-C4' energy: -115.650 flat angles C4'-P-C4' energy: -109.571 flat angles P-C4'-P energy: -61.284 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 12.566 (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: 378 Temperature: 0.900000 Total energy: -2410.255427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.255427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.555903 (E_RNA) where: Base-Base interactions energy: -1640.731 where: short stacking energy: -687.498 Base-Backbone interact. energy: -1.514 local terms energy: -774.310951 where: bonds (distance) C4'-P energy: -144.875 bonds (distance) P-C4' energy: -155.366 flat angles C4'-P-C4' energy: -154.994 flat angles P-C4'-P energy: -100.806 tors. eta vs tors. theta energy: -218.269 Dist. restrs. and SS energy: 6.300 (S_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: 378 Temperature: 0.950000 Total energy: -2385.755894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.755894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.381061 (E_RNA) where: Base-Base interactions energy: -1654.026 where: short stacking energy: -681.336 Base-Backbone interact. energy: -7.378 local terms energy: -728.977185 where: bonds (distance) C4'-P energy: -132.953 bonds (distance) P-C4' energy: -141.235 flat angles C4'-P-C4' energy: -145.620 flat angles P-C4'-P energy: -88.242 tors. eta vs tors. theta energy: -220.927 Dist. restrs. and SS energy: 4.625 (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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2198.717511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.717511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.128617 (E_RNA) where: Base-Base interactions energy: -1494.187 where: short stacking energy: -644.233 Base-Backbone interact. energy: -0.886 local terms energy: -711.054968 where: bonds (distance) C4'-P energy: -117.674 bonds (distance) P-C4' energy: -126.911 flat angles C4'-P-C4' energy: -149.494 flat angles P-C4'-P energy: -115.007 tors. eta vs tors. theta energy: -201.969 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2105.943433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.943433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.050643 (E_RNA) where: Base-Base interactions energy: -1406.368 where: short stacking energy: -599.363 Base-Backbone interact. energy: -1.489 local terms energy: -700.193843 where: bonds (distance) C4'-P energy: -125.251 bonds (distance) P-C4' energy: -138.745 flat angles C4'-P-C4' energy: -146.712 flat angles P-C4'-P energy: -100.529 tors. eta vs tors. theta energy: -188.958 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2085.605502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.605502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.421439 (E_RNA) where: Base-Base interactions energy: -1406.912 where: short stacking energy: -602.572 Base-Backbone interact. energy: -2.486 local terms energy: -681.023071 where: bonds (distance) C4'-P energy: -134.075 bonds (distance) P-C4' energy: -129.837 flat angles C4'-P-C4' energy: -141.267 flat angles P-C4'-P energy: -80.373 tors. eta vs tors. theta energy: -195.471 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1783.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.101172 (E_RNA) where: Base-Base interactions energy: -1199.505 where: short stacking energy: -508.641 Base-Backbone interact. energy: -1.004 local terms energy: -584.592360 where: bonds (distance) C4'-P energy: -115.078 bonds (distance) P-C4' energy: -117.113 flat angles C4'-P-C4' energy: -127.079 flat angles P-C4'-P energy: -90.209 tors. eta vs tors. theta energy: -135.112 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1592.968585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.968585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.802936 (E_RNA) where: Base-Base interactions energy: -1036.171 where: short stacking energy: -455.306 Base-Backbone interact. energy: -2.928 local terms energy: -559.704170 where: bonds (distance) C4'-P energy: -117.548 bonds (distance) P-C4' energy: -136.415 flat angles C4'-P-C4' energy: -113.967 flat angles P-C4'-P energy: -72.082 tors. eta vs tors. theta energy: -119.692 Dist. restrs. and SS energy: 5.834 (S_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: 378 Temperature: 1.250000 Total energy: -1482.868682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.868682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.777676 (E_RNA) where: Base-Base interactions energy: -990.670 where: short stacking energy: -427.065 Base-Backbone interact. energy: -2.521 local terms energy: -491.586154 where: bonds (distance) C4'-P energy: -107.643 bonds (distance) P-C4' energy: -100.104 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -72.645 tors. eta vs tors. theta energy: -94.764 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1518.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.477269 (E_RNA) where: Base-Base interactions energy: -1019.184 where: short stacking energy: -438.821 Base-Backbone interact. energy: -2.631 local terms energy: -501.661648 where: bonds (distance) C4'-P energy: -92.551 bonds (distance) P-C4' energy: -110.277 flat angles C4'-P-C4' energy: -137.877 flat angles P-C4'-P energy: -50.245 tors. eta vs tors. theta energy: -110.711 Dist. restrs. and SS energy: 4.824 (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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1245.953167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.953167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.445059 (E_RNA) where: Base-Base interactions energy: -788.397 where: short stacking energy: -319.798 Base-Backbone interact. energy: -5.338 local terms energy: -460.710381 where: bonds (distance) C4'-P energy: -109.367 bonds (distance) P-C4' energy: -122.173 flat angles C4'-P-C4' energy: -115.722 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 8.492 (S_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: 379 Temperature: 0.900000 Total energy: -2426.600082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.600082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.156323 (E_RNA) where: Base-Base interactions energy: -1656.885 where: short stacking energy: -726.063 Base-Backbone interact. energy: -5.459 local terms energy: -770.812045 where: bonds (distance) C4'-P energy: -130.806 bonds (distance) P-C4' energy: -145.920 flat angles C4'-P-C4' energy: -158.244 flat angles P-C4'-P energy: -111.814 tors. eta vs tors. theta energy: -224.027 Dist. restrs. and SS energy: 6.556 (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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2384.413582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.413582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.299104 (E_RNA) where: Base-Base interactions energy: -1646.855 where: short stacking energy: -690.810 Base-Backbone interact. energy: -4.140 local terms energy: -738.303633 where: bonds (distance) C4'-P energy: -108.457 bonds (distance) P-C4' energy: -123.254 flat angles C4'-P-C4' energy: -161.004 flat angles P-C4'-P energy: -115.418 tors. eta vs tors. theta energy: -230.171 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2228.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.091819 (E_RNA) where: Base-Base interactions energy: -1513.525 where: short stacking energy: -643.457 Base-Backbone interact. energy: -3.778 local terms energy: -718.788806 where: bonds (distance) C4'-P energy: -131.564 bonds (distance) P-C4' energy: -138.669 flat angles C4'-P-C4' energy: -154.258 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -198.866 Dist. restrs. and SS energy: 7.338 (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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2150.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.946691 (E_RNA) where: Base-Base interactions energy: -1488.545 where: short stacking energy: -622.498 Base-Backbone interact. energy: 1.773 local terms energy: -668.174381 where: bonds (distance) C4'-P energy: -114.828 bonds (distance) P-C4' energy: -125.426 flat angles C4'-P-C4' energy: -149.734 flat angles P-C4'-P energy: -97.704 tors. eta vs tors. theta energy: -180.483 Dist. restrs. and SS energy: 4.698 (S_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: 379 Temperature: 1.100000 Total energy: -2012.909963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.576166 (E_RNA) where: Base-Base interactions energy: -1368.116 where: short stacking energy: -566.461 Base-Backbone interact. energy: -0.818 local terms energy: -647.642226 where: bonds (distance) C4'-P energy: -113.283 bonds (distance) P-C4' energy: -129.244 flat angles C4'-P-C4' energy: -138.460 flat angles P-C4'-P energy: -88.247 tors. eta vs tors. theta energy: -178.409 Dist. restrs. and SS energy: 3.666 (S_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: 379 Temperature: 1.150000 Total energy: -1748.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.814895 (E_RNA) where: Base-Base interactions energy: -1138.980 where: short stacking energy: -501.160 Base-Backbone interact. energy: -5.965 local terms energy: -606.870470 where: bonds (distance) C4'-P energy: -114.593 bonds (distance) P-C4' energy: -137.076 flat angles C4'-P-C4' energy: -137.915 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -127.439 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1603.683605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.683605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.931258 (E_RNA) where: Base-Base interactions energy: -1017.087 where: short stacking energy: -446.608 Base-Backbone interact. energy: -1.018 local terms energy: -589.826245 where: bonds (distance) C4'-P energy: -122.917 bonds (distance) P-C4' energy: -123.216 flat angles C4'-P-C4' energy: -137.978 flat angles P-C4'-P energy: -70.739 tors. eta vs tors. theta energy: -134.976 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: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1480.289629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.289629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.456459 (E_RNA) where: Base-Base interactions energy: -929.330 where: short stacking energy: -399.742 Base-Backbone interact. energy: 2.146 local terms energy: -560.272480 where: bonds (distance) C4'-P energy: -108.475 bonds (distance) P-C4' energy: -130.977 flat angles C4'-P-C4' energy: -128.928 flat angles P-C4'-P energy: -89.746 tors. eta vs tors. theta energy: -102.147 Dist. restrs. and SS energy: 7.167 (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: 379 Temperature: 1.300000 Total energy: -1428.096782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.096782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.980616 (E_RNA) where: Base-Base interactions energy: -904.951 where: short stacking energy: -398.686 Base-Backbone interact. energy: -1.687 local terms energy: -525.342728 where: bonds (distance) C4'-P energy: -97.588 bonds (distance) P-C4' energy: -113.317 flat angles C4'-P-C4' energy: -129.242 flat angles P-C4'-P energy: -80.367 tors. eta vs tors. theta energy: -104.829 Dist. restrs. and SS energy: 3.884 (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: 379 Temperature: 1.350000 Total energy: -1238.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.260633 (E_RNA) where: Base-Base interactions energy: -778.406 where: short stacking energy: -310.766 Base-Backbone interact. energy: -2.012 local terms energy: -468.842717 where: bonds (distance) C4'-P energy: -136.593 bonds (distance) P-C4' energy: -107.667 flat angles C4'-P-C4' energy: -106.832 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 10.633 (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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2443.956920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.956920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.935211 (E_RNA) where: Base-Base interactions energy: -1658.885 where: short stacking energy: -700.702 Base-Backbone interact. energy: -6.710 local terms energy: -784.340599 where: bonds (distance) C4'-P energy: -149.914 bonds (distance) P-C4' energy: -138.871 flat angles C4'-P-C4' energy: -151.761 flat angles P-C4'-P energy: -114.363 tors. eta vs tors. theta energy: -229.432 Dist. restrs. and SS energy: 5.978 (S_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: 380 Temperature: 0.950000 Total energy: -2368.756565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.756565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.688434 (E_RNA) where: Base-Base interactions energy: -1599.202 where: short stacking energy: -697.654 Base-Backbone interact. energy: -6.362 local terms energy: -768.125135 where: bonds (distance) C4'-P energy: -133.437 bonds (distance) P-C4' energy: -136.131 flat angles C4'-P-C4' energy: -160.239 flat angles P-C4'-P energy: -110.439 tors. eta vs tors. theta energy: -227.879 Dist. restrs. and SS energy: 4.932 (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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2228.315436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.315436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.221166 (E_RNA) where: Base-Base interactions energy: -1534.003 where: short stacking energy: -636.028 Base-Backbone interact. energy: -5.747 local terms energy: -693.470817 where: bonds (distance) C4'-P energy: -115.415 bonds (distance) P-C4' energy: -135.028 flat angles C4'-P-C4' energy: -143.583 flat angles P-C4'-P energy: -102.296 tors. eta vs tors. theta energy: -197.149 Dist. restrs. and SS energy: 4.906 (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: 380 Temperature: 1.050000 Total energy: -2103.953121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.953121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.093029 (E_RNA) where: Base-Base interactions energy: -1427.646 where: short stacking energy: -601.622 Base-Backbone interact. energy: 6.111 local terms energy: -685.557174 where: bonds (distance) C4'-P energy: -110.556 bonds (distance) P-C4' energy: -135.901 flat angles C4'-P-C4' energy: -155.254 flat angles P-C4'-P energy: -89.319 tors. eta vs tors. theta energy: -194.528 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: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2007.980058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.980058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.852491 (E_RNA) where: Base-Base interactions energy: -1332.346 where: short stacking energy: -572.244 Base-Backbone interact. energy: -3.550 local terms energy: -673.956596 where: bonds (distance) C4'-P energy: -130.420 bonds (distance) P-C4' energy: -128.591 flat angles C4'-P-C4' energy: -149.938 flat angles P-C4'-P energy: -89.600 tors. eta vs tors. theta energy: -175.407 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: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1700.584429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.584429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.061640 (E_RNA) where: Base-Base interactions energy: -1108.920 where: short stacking energy: -492.859 Base-Backbone interact. energy: -3.261 local terms energy: -590.880374 where: bonds (distance) C4'-P energy: -112.728 bonds (distance) P-C4' energy: -124.416 flat angles C4'-P-C4' energy: -125.757 flat angles P-C4'-P energy: -95.983 tors. eta vs tors. theta energy: -131.996 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1638.685713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.685713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.713484 (E_RNA) where: Base-Base interactions energy: -1060.162 where: short stacking energy: -451.142 Base-Backbone interact. energy: -0.779 local terms energy: -590.772772 where: bonds (distance) C4'-P energy: -106.561 bonds (distance) P-C4' energy: -143.350 flat angles C4'-P-C4' energy: -124.390 flat angles P-C4'-P energy: -82.976 tors. eta vs tors. theta energy: -133.497 Dist. restrs. and SS energy: 13.028 (S_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: 380 Temperature: 1.250000 Total energy: -1455.874219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.874219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.547406 (E_RNA) where: Base-Base interactions energy: -964.949 where: short stacking energy: -413.087 Base-Backbone interact. energy: -3.728 local terms energy: -491.870484 where: bonds (distance) C4'-P energy: -86.130 bonds (distance) P-C4' energy: -113.144 flat angles C4'-P-C4' energy: -114.844 flat angles P-C4'-P energy: -78.047 tors. eta vs tors. theta energy: -99.705 Dist. restrs. and SS energy: 4.673 (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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1441.798588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.798588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.707713 (E_RNA) where: Base-Base interactions energy: -928.274 where: short stacking energy: -409.404 Base-Backbone interact. energy: -2.086 local terms energy: -518.347541 where: bonds (distance) C4'-P energy: -111.570 bonds (distance) P-C4' energy: -116.884 flat angles C4'-P-C4' energy: -122.999 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: 6.909 (S_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: -1301.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.757448 (E_RNA) where: Base-Base interactions energy: -820.928 where: short stacking energy: -361.620 Base-Backbone interact. energy: 1.343 local terms energy: -489.172189 where: bonds (distance) C4'-P energy: -124.885 bonds (distance) P-C4' energy: -109.550 flat angles C4'-P-C4' energy: -104.766 flat angles P-C4'-P energy: -64.309 tors. eta vs tors. theta energy: -85.662 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2419.282584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.282584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.172780 (E_RNA) where: Base-Base interactions energy: -1666.365 where: short stacking energy: -680.355 Base-Backbone interact. energy: 0.572 local terms energy: -759.380195 where: bonds (distance) C4'-P energy: -125.072 bonds (distance) P-C4' energy: -149.274 flat angles C4'-P-C4' energy: -160.267 flat angles P-C4'-P energy: -110.905 tors. eta vs tors. theta energy: -213.863 Dist. restrs. and SS energy: 5.890 (S_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: 381 Temperature: 0.950000 Total energy: -2372.451019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.451019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.522224 (E_RNA) where: Base-Base interactions energy: -1608.386 where: short stacking energy: -709.052 Base-Backbone interact. energy: -5.397 local terms energy: -763.739433 where: bonds (distance) C4'-P energy: -142.201 bonds (distance) P-C4' energy: -140.101 flat angles C4'-P-C4' energy: -152.126 flat angles P-C4'-P energy: -104.134 tors. eta vs tors. theta energy: -225.178 Dist. restrs. and SS energy: 5.071 (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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2213.612120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.612120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.953960 (E_RNA) where: Base-Base interactions energy: -1521.020 where: short stacking energy: -644.425 Base-Backbone interact. energy: 2.281 local terms energy: -704.214473 where: bonds (distance) C4'-P energy: -128.042 bonds (distance) P-C4' energy: -141.870 flat angles C4'-P-C4' energy: -138.450 flat angles P-C4'-P energy: -89.240 tors. eta vs tors. theta energy: -206.613 Dist. restrs. and SS energy: 9.342 (S_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: -2090.386807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.386807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.159005 (E_RNA) where: Base-Base interactions energy: -1407.942 where: short stacking energy: -630.951 Base-Backbone interact. energy: 2.669 local terms energy: -686.885887 where: bonds (distance) C4'-P energy: -130.482 bonds (distance) P-C4' energy: -135.096 flat angles C4'-P-C4' energy: -139.478 flat angles P-C4'-P energy: -93.506 tors. eta vs tors. theta energy: -188.324 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2018.161305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.161305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.929046 (E_RNA) where: Base-Base interactions energy: -1391.115 where: short stacking energy: -608.221 Base-Backbone interact. energy: -1.293 local terms energy: -634.521299 where: bonds (distance) C4'-P energy: -113.109 bonds (distance) P-C4' energy: -100.568 flat angles C4'-P-C4' energy: -147.291 flat angles P-C4'-P energy: -93.048 tors. eta vs tors. theta energy: -180.505 Dist. restrs. and SS energy: 8.768 (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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1754.091481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.091481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.642741 (E_RNA) where: Base-Base interactions energy: -1139.249 where: short stacking energy: -503.363 Base-Backbone interact. energy: 1.647 local terms energy: -619.041530 where: bonds (distance) C4'-P energy: -120.910 bonds (distance) P-C4' energy: -119.417 flat angles C4'-P-C4' energy: -140.758 flat angles P-C4'-P energy: -94.243 tors. eta vs tors. theta energy: -143.713 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1566.046231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.046231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.051363 (E_RNA) where: Base-Base interactions energy: -1043.682 where: short stacking energy: -480.627 Base-Backbone interact. energy: -3.433 local terms energy: -527.936555 where: bonds (distance) C4'-P energy: -96.979 bonds (distance) P-C4' energy: -122.024 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -71.075 tors. eta vs tors. theta energy: -115.973 Dist. restrs. and SS energy: 9.005 (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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1533.914596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.914596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.730852 (E_RNA) where: Base-Base interactions energy: -1005.959 where: short stacking energy: -438.899 Base-Backbone interact. energy: -3.250 local terms energy: -529.521882 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -114.613 flat angles C4'-P-C4' energy: -110.318 flat angles P-C4'-P energy: -83.663 tors. eta vs tors. theta energy: -118.086 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1410.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.120227 (E_RNA) where: Base-Base interactions energy: -894.740 where: short stacking energy: -380.922 Base-Backbone interact. energy: -3.106 local terms energy: -521.274342 where: bonds (distance) C4'-P energy: -115.862 bonds (distance) P-C4' energy: -107.271 flat angles C4'-P-C4' energy: -132.489 flat angles P-C4'-P energy: -71.171 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: 8.543 (S_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: -1323.244580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.244580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.812069 (E_RNA) where: Base-Base interactions energy: -856.181 where: short stacking energy: -344.360 Base-Backbone interact. energy: -2.848 local terms energy: -471.783675 where: bonds (distance) C4'-P energy: -120.216 bonds (distance) P-C4' energy: -115.868 flat angles C4'-P-C4' energy: -104.547 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -71.400 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2440.915693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.915693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.686377 (E_RNA) where: Base-Base interactions energy: -1657.015 where: short stacking energy: -696.851 Base-Backbone interact. energy: -1.274 local terms energy: -787.397339 where: bonds (distance) C4'-P energy: -154.081 bonds (distance) P-C4' energy: -139.036 flat angles C4'-P-C4' energy: -159.100 flat angles P-C4'-P energy: -108.647 tors. eta vs tors. theta energy: -226.532 Dist. restrs. and SS energy: 4.771 (S_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: 382 Temperature: 0.950000 Total energy: -2393.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.732047 (E_RNA) where: Base-Base interactions energy: -1630.135 where: short stacking energy: -720.209 Base-Backbone interact. energy: 5.045 local terms energy: -775.641772 where: bonds (distance) C4'-P energy: -126.745 bonds (distance) P-C4' energy: -140.139 flat angles C4'-P-C4' energy: -158.698 flat angles P-C4'-P energy: -122.210 tors. eta vs tors. theta energy: -227.850 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2216.619936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.619936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.925369 (E_RNA) where: Base-Base interactions energy: -1521.664 where: short stacking energy: -655.604 Base-Backbone interact. energy: -4.732 local terms energy: -698.529223 where: bonds (distance) C4'-P energy: -136.399 bonds (distance) P-C4' energy: -126.931 flat angles C4'-P-C4' energy: -146.091 flat angles P-C4'-P energy: -96.084 tors. eta vs tors. theta energy: -193.024 Dist. restrs. and SS energy: 8.305 (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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2079.725709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.725709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.252986 (E_RNA) where: Base-Base interactions energy: -1400.923 where: short stacking energy: -609.666 Base-Backbone interact. energy: -1.029 local terms energy: -680.301638 where: bonds (distance) C4'-P energy: -134.109 bonds (distance) P-C4' energy: -113.373 flat angles C4'-P-C4' energy: -153.294 flat angles P-C4'-P energy: -91.365 tors. eta vs tors. theta energy: -188.162 Dist. restrs. and SS energy: 2.527 (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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2079.850267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.850267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.323009 (E_RNA) where: Base-Base interactions energy: -1457.972 where: short stacking energy: -605.145 Base-Backbone interact. energy: -1.128 local terms energy: -625.222690 where: bonds (distance) C4'-P energy: -109.692 bonds (distance) P-C4' energy: -107.652 flat angles C4'-P-C4' energy: -145.727 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -183.291 Dist. restrs. and SS energy: 4.473 (S_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: 382 Temperature: 1.150000 Total energy: -1796.874383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.874383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.978385 (E_RNA) where: Base-Base interactions energy: -1170.850 where: short stacking energy: -498.240 Base-Backbone interact. energy: -2.244 local terms energy: -626.884811 where: bonds (distance) C4'-P energy: -119.437 bonds (distance) P-C4' energy: -133.471 flat angles C4'-P-C4' energy: -153.072 flat angles P-C4'-P energy: -80.989 tors. eta vs tors. theta energy: -139.916 Dist. restrs. and SS energy: 3.104 (S_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: 382 Temperature: 1.200000 Total energy: -1604.633993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.633993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.005718 (E_RNA) where: Base-Base interactions energy: -1054.730 where: short stacking energy: -437.982 Base-Backbone interact. energy: 8.625 local terms energy: -562.900016 where: bonds (distance) C4'-P energy: -104.313 bonds (distance) P-C4' energy: -127.888 flat angles C4'-P-C4' energy: -124.136 flat angles P-C4'-P energy: -79.545 tors. eta vs tors. theta energy: -127.017 Dist. restrs. and SS energy: 4.372 (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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1510.142760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.142760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.077241 (E_RNA) where: Base-Base interactions energy: -989.300 where: short stacking energy: -414.234 Base-Backbone interact. energy: 2.377 local terms energy: -531.154433 where: bonds (distance) C4'-P energy: -124.943 bonds (distance) P-C4' energy: -126.138 flat angles C4'-P-C4' energy: -111.885 flat angles P-C4'-P energy: -75.957 tors. eta vs tors. theta energy: -92.231 Dist. restrs. and SS energy: 7.934 (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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1378.768342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.768342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.109505 (E_RNA) where: Base-Base interactions energy: -880.088 where: short stacking energy: -355.537 Base-Backbone interact. energy: 0.703 local terms energy: -506.723750 where: bonds (distance) C4'-P energy: -107.190 bonds (distance) P-C4' energy: -121.804 flat angles C4'-P-C4' energy: -124.689 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -89.467 Dist. restrs. and SS energy: 7.341 (S_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: -1316.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.777587 (E_RNA) where: Base-Base interactions energy: -859.025 where: short stacking energy: -317.642 Base-Backbone interact. energy: -1.259 local terms energy: -460.494065 where: bonds (distance) C4'-P energy: -116.226 bonds (distance) P-C4' energy: -95.798 flat angles C4'-P-C4' energy: -118.296 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -72.779 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2462.844478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.844478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.772691 (E_RNA) where: Base-Base interactions energy: -1694.772 where: short stacking energy: -708.815 Base-Backbone interact. energy: -6.529 local terms energy: -766.472543 where: bonds (distance) C4'-P energy: -145.592 bonds (distance) P-C4' energy: -150.096 flat angles C4'-P-C4' energy: -145.583 flat angles P-C4'-P energy: -102.519 tors. eta vs tors. theta energy: -222.683 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2381.563408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.563408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.746061 (E_RNA) where: Base-Base interactions energy: -1620.967 where: short stacking energy: -683.565 Base-Backbone interact. energy: -1.548 local terms energy: -764.230987 where: bonds (distance) C4'-P energy: -129.960 bonds (distance) P-C4' energy: -137.399 flat angles C4'-P-C4' energy: -155.537 flat angles P-C4'-P energy: -108.243 tors. eta vs tors. theta energy: -233.093 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2186.704381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.704381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.444481 (E_RNA) where: Base-Base interactions energy: -1469.079 where: short stacking energy: -626.267 Base-Backbone interact. energy: -2.806 local terms energy: -723.558844 where: bonds (distance) C4'-P energy: -136.270 bonds (distance) P-C4' energy: -137.895 flat angles C4'-P-C4' energy: -142.332 flat angles P-C4'-P energy: -103.851 tors. eta vs tors. theta energy: -203.210 Dist. restrs. and SS energy: 8.740 (S_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: 383 Temperature: 1.050000 Total energy: -2125.215583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.215583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.626142 (E_RNA) where: Base-Base interactions energy: -1466.371 where: short stacking energy: -640.238 Base-Backbone interact. energy: 0.822 local terms energy: -664.077314 where: bonds (distance) C4'-P energy: -126.281 bonds (distance) P-C4' energy: -110.660 flat angles C4'-P-C4' energy: -136.512 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -197.702 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1994.251831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.251831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.902184 (E_RNA) where: Base-Base interactions energy: -1323.700 where: short stacking energy: -581.476 Base-Backbone interact. energy: -1.851 local terms energy: -670.350448 where: bonds (distance) C4'-P energy: -133.669 bonds (distance) P-C4' energy: -120.444 flat angles C4'-P-C4' energy: -142.690 flat angles P-C4'-P energy: -95.791 tors. eta vs tors. theta energy: -177.756 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1768.417979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.417979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.893744 (E_RNA) where: Base-Base interactions energy: -1168.982 where: short stacking energy: -482.930 Base-Backbone interact. energy: 2.746 local terms energy: -604.657915 where: bonds (distance) C4'-P energy: -119.651 bonds (distance) P-C4' energy: -122.502 flat angles C4'-P-C4' energy: -120.453 flat angles P-C4'-P energy: -101.719 tors. eta vs tors. theta energy: -140.333 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1621.065838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.065838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.157449 (E_RNA) where: Base-Base interactions energy: -1093.963 where: short stacking energy: -461.751 Base-Backbone interact. energy: -1.510 local terms energy: -531.684497 where: bonds (distance) C4'-P energy: -117.310 bonds (distance) P-C4' energy: -88.568 flat angles C4'-P-C4' energy: -123.743 flat angles P-C4'-P energy: -73.786 tors. eta vs tors. theta energy: -128.277 Dist. restrs. and SS energy: 6.092 (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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1524.816884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.816884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.065777 (E_RNA) where: Base-Base interactions energy: -988.318 where: short stacking energy: -438.633 Base-Backbone interact. energy: -3.539 local terms energy: -541.208815 where: bonds (distance) C4'-P energy: -111.512 bonds (distance) P-C4' energy: -124.028 flat angles C4'-P-C4' energy: -120.574 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -117.593 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1403.551611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.551611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.083698 (E_RNA) where: Base-Base interactions energy: -915.980 where: short stacking energy: -370.686 Base-Backbone interact. energy: -0.410 local terms energy: -494.693601 where: bonds (distance) C4'-P energy: -104.758 bonds (distance) P-C4' energy: -114.488 flat angles C4'-P-C4' energy: -111.867 flat angles P-C4'-P energy: -71.396 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: 7.532 (S_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: -1256.929462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.929462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.716181 (E_RNA) where: Base-Base interactions energy: -805.112 where: short stacking energy: -327.961 Base-Backbone interact. energy: -0.711 local terms energy: -462.893269 where: bonds (distance) C4'-P energy: -112.040 bonds (distance) P-C4' energy: -107.821 flat angles C4'-P-C4' energy: -116.759 flat angles P-C4'-P energy: -78.183 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 11.787 (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: 384 Temperature: 0.900000 Total energy: -2461.918795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.918795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.191844 (E_RNA) where: Base-Base interactions energy: -1680.720 where: short stacking energy: -716.796 Base-Backbone interact. energy: -7.395 local terms energy: -779.077389 where: bonds (distance) C4'-P energy: -137.153 bonds (distance) P-C4' energy: -138.329 flat angles C4'-P-C4' energy: -152.486 flat angles P-C4'-P energy: -124.603 tors. eta vs tors. theta energy: -226.507 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2354.853128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.853128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.422468 (E_RNA) where: Base-Base interactions energy: -1583.892 where: short stacking energy: -683.914 Base-Backbone interact. energy: -3.325 local terms energy: -770.205995 where: bonds (distance) C4'-P energy: -133.185 bonds (distance) P-C4' energy: -133.027 flat angles C4'-P-C4' energy: -159.192 flat angles P-C4'-P energy: -114.429 tors. eta vs tors. theta energy: -230.374 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2204.922858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.922858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.827984 (E_RNA) where: Base-Base interactions energy: -1475.197 where: short stacking energy: -613.301 Base-Backbone interact. energy: -3.785 local terms energy: -731.846248 where: bonds (distance) C4'-P energy: -135.529 bonds (distance) P-C4' energy: -145.979 flat angles C4'-P-C4' energy: -159.336 flat angles P-C4'-P energy: -95.679 tors. eta vs tors. theta energy: -195.322 Dist. restrs. and SS energy: 5.905 (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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2138.485524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.485524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.787154 (E_RNA) where: Base-Base interactions energy: -1456.589 where: short stacking energy: -633.157 Base-Backbone interact. energy: -2.488 local terms energy: -683.710751 where: bonds (distance) C4'-P energy: -120.110 bonds (distance) P-C4' energy: -120.041 flat angles C4'-P-C4' energy: -144.242 flat angles P-C4'-P energy: -99.769 tors. eta vs tors. theta energy: -199.549 Dist. restrs. and SS energy: 4.302 (S_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: 384 Temperature: 1.100000 Total energy: -2012.783514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.783514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.758819 (E_RNA) where: Base-Base interactions energy: -1362.071 where: short stacking energy: -605.576 Base-Backbone interact. energy: -1.518 local terms energy: -651.168988 where: bonds (distance) C4'-P energy: -105.979 bonds (distance) P-C4' energy: -123.925 flat angles C4'-P-C4' energy: -145.330 flat angles P-C4'-P energy: -96.603 tors. eta vs tors. theta energy: -179.332 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1728.273873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.273873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.213847 (E_RNA) where: Base-Base interactions energy: -1180.552 where: short stacking energy: -471.202 Base-Backbone interact. energy: -2.052 local terms energy: -546.609758 where: bonds (distance) C4'-P energy: -117.871 bonds (distance) P-C4' energy: -106.647 flat angles C4'-P-C4' energy: -121.205 flat angles P-C4'-P energy: -68.790 tors. eta vs tors. theta energy: -132.097 Dist. restrs. and SS energy: 0.940 (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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1595.663807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.663807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.137661 (E_RNA) where: Base-Base interactions energy: -1074.186 where: short stacking energy: -459.312 Base-Backbone interact. energy: 5.242 local terms energy: -538.192919 where: bonds (distance) C4'-P energy: -110.502 bonds (distance) P-C4' energy: -101.111 flat angles C4'-P-C4' energy: -127.608 flat angles P-C4'-P energy: -86.688 tors. eta vs tors. theta energy: -112.283 Dist. restrs. and SS energy: 11.474 (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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1531.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.433911 (E_RNA) where: Base-Base interactions energy: -985.268 where: short stacking energy: -420.230 Base-Backbone interact. energy: -0.803 local terms energy: -551.363418 where: bonds (distance) C4'-P energy: -112.657 bonds (distance) P-C4' energy: -130.069 flat angles C4'-P-C4' energy: -118.721 flat angles P-C4'-P energy: -78.852 tors. eta vs tors. theta energy: -111.064 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1440.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.964474 (E_RNA) where: Base-Base interactions energy: -966.237 where: short stacking energy: -393.913 Base-Backbone interact. energy: 0.209 local terms energy: -480.936057 where: bonds (distance) C4'-P energy: -101.182 bonds (distance) P-C4' energy: -111.236 flat angles C4'-P-C4' energy: -121.093 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -95.398 Dist. restrs. and SS energy: 6.872 (S_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: -1285.993162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.993162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.550710 (E_RNA) where: Base-Base interactions energy: -813.744 where: short stacking energy: -346.272 Base-Backbone interact. energy: -1.790 local terms energy: -478.016176 where: bonds (distance) C4'-P energy: -101.508 bonds (distance) P-C4' energy: -130.400 flat angles C4'-P-C4' energy: -102.555 flat angles P-C4'-P energy: -66.156 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: 7.558 (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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2458.894151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.894151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.708816 (E_RNA) where: Base-Base interactions energy: -1676.015 where: short stacking energy: -702.527 Base-Backbone interact. energy: -7.798 local terms energy: -780.895992 where: bonds (distance) C4'-P energy: -142.266 bonds (distance) P-C4' energy: -131.963 flat angles C4'-P-C4' energy: -165.950 flat angles P-C4'-P energy: -111.039 tors. eta vs tors. theta energy: -229.678 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2362.532758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.532758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.801819 (E_RNA) where: Base-Base interactions energy: -1603.450 where: short stacking energy: -683.919 Base-Backbone interact. energy: -4.065 local terms energy: -761.285969 where: bonds (distance) C4'-P energy: -138.017 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -158.401 flat angles P-C4'-P energy: -109.658 tors. eta vs tors. theta energy: -223.203 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2205.642651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.642651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.850374 (E_RNA) where: Base-Base interactions energy: -1498.162 where: short stacking energy: -640.005 Base-Backbone interact. energy: -1.961 local terms energy: -711.727507 where: bonds (distance) C4'-P energy: -128.339 bonds (distance) P-C4' energy: -140.257 flat angles C4'-P-C4' energy: -140.785 flat angles P-C4'-P energy: -111.870 tors. eta vs tors. theta energy: -190.476 Dist. restrs. and SS energy: 6.208 (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: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2151.794047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.709005 (E_RNA) where: Base-Base interactions energy: -1453.686 where: short stacking energy: -628.788 Base-Backbone interact. energy: -0.575 local terms energy: -701.447293 where: bonds (distance) C4'-P energy: -118.779 bonds (distance) P-C4' energy: -131.681 flat angles C4'-P-C4' energy: -153.573 flat angles P-C4'-P energy: -92.196 tors. eta vs tors. theta energy: -205.218 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2037.331595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.331595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.743526 (E_RNA) where: Base-Base interactions energy: -1401.697 where: short stacking energy: -618.777 Base-Backbone interact. energy: 0.481 local terms energy: -637.527174 where: bonds (distance) C4'-P energy: -104.911 bonds (distance) P-C4' energy: -118.580 flat angles C4'-P-C4' energy: -136.385 flat angles P-C4'-P energy: -89.278 tors. eta vs tors. theta energy: -188.373 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1739.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.993881 (E_RNA) where: Base-Base interactions energy: -1143.965 where: short stacking energy: -470.881 Base-Backbone interact. energy: -5.501 local terms energy: -592.527220 where: bonds (distance) C4'-P energy: -108.744 bonds (distance) P-C4' energy: -129.316 flat angles C4'-P-C4' energy: -137.055 flat angles P-C4'-P energy: -89.140 tors. eta vs tors. theta energy: -128.272 Dist. restrs. and SS energy: 2.646 (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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1595.255150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.255150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.224706 (E_RNA) where: Base-Base interactions energy: -1059.122 where: short stacking energy: -453.477 Base-Backbone interact. energy: 10.505 local terms energy: -549.607314 where: bonds (distance) C4'-P energy: -117.260 bonds (distance) P-C4' energy: -120.608 flat angles C4'-P-C4' energy: -115.954 flat angles P-C4'-P energy: -74.899 tors. eta vs tors. theta energy: -120.887 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1510.032291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.032291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.670854 (E_RNA) where: Base-Base interactions energy: -939.627 where: short stacking energy: -420.553 Base-Backbone interact. energy: -0.855 local terms energy: -576.188421 where: bonds (distance) C4'-P energy: -112.776 bonds (distance) P-C4' energy: -123.837 flat angles C4'-P-C4' energy: -136.426 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -121.487 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1447.203767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.203767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.168833 (E_RNA) where: Base-Base interactions energy: -956.021 where: short stacking energy: -387.871 Base-Backbone interact. energy: 1.879 local terms energy: -498.027424 where: bonds (distance) C4'-P energy: -93.767 bonds (distance) P-C4' energy: -113.027 flat angles C4'-P-C4' energy: -118.633 flat angles P-C4'-P energy: -61.792 tors. eta vs tors. theta energy: -110.808 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1309.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.823117 (E_RNA) where: Base-Base interactions energy: -858.670 where: short stacking energy: -359.238 Base-Backbone interact. energy: -1.084 local terms energy: -459.069337 where: bonds (distance) C4'-P energy: -116.592 bonds (distance) P-C4' energy: -113.800 flat angles C4'-P-C4' energy: -111.335 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 9.625 (S_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: 386 Temperature: 0.900000 Total energy: -2461.104728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.104728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.276509 (E_RNA) where: Base-Base interactions energy: -1710.712 where: short stacking energy: -684.879 Base-Backbone interact. energy: -2.300 local terms energy: -755.264468 where: bonds (distance) C4'-P energy: -141.604 bonds (distance) P-C4' energy: -132.172 flat angles C4'-P-C4' energy: -149.088 flat angles P-C4'-P energy: -106.587 tors. eta vs tors. theta energy: -225.813 Dist. restrs. and SS energy: 7.172 (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: 386 Temperature: 0.950000 Total energy: -2361.126170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.126170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.585449 (E_RNA) where: Base-Base interactions energy: -1603.864 where: short stacking energy: -673.140 Base-Backbone interact. energy: -5.944 local terms energy: -758.776989 where: bonds (distance) C4'-P energy: -133.888 bonds (distance) P-C4' energy: -134.533 flat angles C4'-P-C4' energy: -160.782 flat angles P-C4'-P energy: -110.388 tors. eta vs tors. theta energy: -219.185 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2228.851624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.851624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.879747 (E_RNA) where: Base-Base interactions energy: -1481.279 where: short stacking energy: -651.844 Base-Backbone interact. energy: -2.775 local terms energy: -750.825673 where: bonds (distance) C4'-P energy: -133.566 bonds (distance) P-C4' energy: -149.775 flat angles C4'-P-C4' energy: -154.904 flat angles P-C4'-P energy: -110.739 tors. eta vs tors. theta energy: -201.842 Dist. restrs. and SS energy: 6.028 (S_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: -2133.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.711911 (E_RNA) where: Base-Base interactions energy: -1472.864 where: short stacking energy: -643.711 Base-Backbone interact. energy: -4.943 local terms energy: -659.905017 where: bonds (distance) C4'-P energy: -117.790 bonds (distance) P-C4' energy: -119.317 flat angles C4'-P-C4' energy: -136.889 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -197.687 Dist. restrs. and SS energy: 3.812 (S_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: 386 Temperature: 1.100000 Total energy: -2025.322878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.322878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.448610 (E_RNA) where: Base-Base interactions energy: -1338.706 where: short stacking energy: -576.931 Base-Backbone interact. energy: 3.529 local terms energy: -692.271795 where: bonds (distance) C4'-P energy: -126.472 bonds (distance) P-C4' energy: -135.858 flat angles C4'-P-C4' energy: -154.239 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -180.419 Dist. restrs. and SS energy: 2.126 (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: 386 Temperature: 1.150000 Total energy: -1763.393783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.393783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.137778 (E_RNA) where: Base-Base interactions energy: -1184.896 where: short stacking energy: -498.320 Base-Backbone interact. energy: 0.911 local terms energy: -582.152914 where: bonds (distance) C4'-P energy: -126.283 bonds (distance) P-C4' energy: -127.887 flat angles C4'-P-C4' energy: -125.716 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -127.493 Dist. restrs. and SS energy: 2.744 (S_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: 386 Temperature: 1.200000 Total energy: -1664.560447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.560447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.671868 (E_RNA) where: Base-Base interactions energy: -1100.816 where: short stacking energy: -485.411 Base-Backbone interact. energy: -0.388 local terms energy: -567.467742 where: bonds (distance) C4'-P energy: -120.347 bonds (distance) P-C4' energy: -128.476 flat angles C4'-P-C4' energy: -114.464 flat angles P-C4'-P energy: -74.225 tors. eta vs tors. theta energy: -129.956 Dist. restrs. and SS energy: 4.111 (S_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: 386 Temperature: 1.250000 Total energy: -1513.448185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.448185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.314499 (E_RNA) where: Base-Base interactions energy: -971.697 where: short stacking energy: -413.538 Base-Backbone interact. energy: 3.079 local terms energy: -547.696182 where: bonds (distance) C4'-P energy: -122.081 bonds (distance) P-C4' energy: -127.147 flat angles C4'-P-C4' energy: -114.996 flat angles P-C4'-P energy: -69.670 tors. eta vs tors. theta energy: -113.802 Dist. restrs. and SS energy: 2.866 (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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1472.090257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.090257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.331134 (E_RNA) where: Base-Base interactions energy: -967.025 where: short stacking energy: -405.258 Base-Backbone interact. energy: -0.758 local terms energy: -507.547442 where: bonds (distance) C4'-P energy: -112.943 bonds (distance) P-C4' energy: -119.283 flat angles C4'-P-C4' energy: -108.667 flat angles P-C4'-P energy: -76.001 tors. eta vs tors. theta energy: -90.654 Dist. restrs. and SS energy: 3.241 (S_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: -1243.330314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.330314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.493678 (E_RNA) where: Base-Base interactions energy: -796.825 where: short stacking energy: -349.038 Base-Backbone interact. energy: 2.235 local terms energy: -469.903976 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -110.861 flat angles C4'-P-C4' energy: -126.370 flat angles P-C4'-P energy: -77.413 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: 21.163 (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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2437.356450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.381379 (E_RNA) where: Base-Base interactions energy: -1670.766 where: short stacking energy: -686.925 Base-Backbone interact. energy: -5.486 local terms energy: -766.129513 where: bonds (distance) C4'-P energy: -145.564 bonds (distance) P-C4' energy: -136.113 flat angles C4'-P-C4' energy: -158.873 flat angles P-C4'-P energy: -108.895 tors. eta vs tors. theta energy: -216.685 Dist. restrs. and SS energy: 5.025 (S_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: 387 Temperature: 0.950000 Total energy: -2372.223276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.223276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.382647 (E_RNA) where: Base-Base interactions energy: -1607.855 where: short stacking energy: -678.428 Base-Backbone interact. energy: -6.696 local terms energy: -760.830989 where: bonds (distance) C4'-P energy: -128.003 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -157.129 flat angles P-C4'-P energy: -126.416 tors. eta vs tors. theta energy: -223.143 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2215.063016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.063016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.058331 (E_RNA) where: Base-Base interactions energy: -1513.908 where: short stacking energy: -642.410 Base-Backbone interact. energy: -0.461 local terms energy: -706.689507 where: bonds (distance) C4'-P energy: -120.152 bonds (distance) P-C4' energy: -135.648 flat angles C4'-P-C4' energy: -155.592 flat angles P-C4'-P energy: -97.772 tors. eta vs tors. theta energy: -197.525 Dist. restrs. and SS energy: 5.995 (S_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: -2175.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.706637 (E_RNA) where: Base-Base interactions energy: -1484.222 where: short stacking energy: -659.443 Base-Backbone interact. energy: -0.987 local terms energy: -694.497806 where: bonds (distance) C4'-P energy: -136.578 bonds (distance) P-C4' energy: -131.393 flat angles C4'-P-C4' energy: -136.570 flat angles P-C4'-P energy: -91.241 tors. eta vs tors. theta energy: -198.715 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1925.738391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.738391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.137187 (E_RNA) where: Base-Base interactions energy: -1291.802 where: short stacking energy: -558.329 Base-Backbone interact. energy: -2.549 local terms energy: -633.785809 where: bonds (distance) C4'-P energy: -112.307 bonds (distance) P-C4' energy: -126.820 flat angles C4'-P-C4' energy: -144.825 flat angles P-C4'-P energy: -90.263 tors. eta vs tors. theta energy: -159.571 Dist. restrs. and SS energy: 2.399 (S_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: 387 Temperature: 1.150000 Total energy: -1727.395396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.395396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.019136 (E_RNA) where: Base-Base interactions energy: -1173.105 where: short stacking energy: -492.781 Base-Backbone interact. energy: 0.469 local terms energy: -557.383585 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -112.937 flat angles C4'-P-C4' energy: -115.872 flat angles P-C4'-P energy: -95.227 tors. eta vs tors. theta energy: -126.442 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1611.368322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.368322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.995699 (E_RNA) where: Base-Base interactions energy: -1077.251 where: short stacking energy: -466.160 Base-Backbone interact. energy: 5.738 local terms energy: -545.482293 where: bonds (distance) C4'-P energy: -107.640 bonds (distance) P-C4' energy: -100.087 flat angles C4'-P-C4' energy: -132.482 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -123.367 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1518.819452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.819452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.371527 (E_RNA) where: Base-Base interactions energy: -1002.640 where: short stacking energy: -407.907 Base-Backbone interact. energy: 3.670 local terms energy: -525.400712 where: bonds (distance) C4'-P energy: -112.657 bonds (distance) P-C4' energy: -124.799 flat angles C4'-P-C4' energy: -112.451 flat angles P-C4'-P energy: -74.313 tors. eta vs tors. theta energy: -101.180 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1459.314849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.314849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.141332 (E_RNA) where: Base-Base interactions energy: -940.718 where: short stacking energy: -388.443 Base-Backbone interact. energy: 2.186 local terms energy: -525.609587 where: bonds (distance) C4'-P energy: -121.650 bonds (distance) P-C4' energy: -123.592 flat angles C4'-P-C4' energy: -114.332 flat angles P-C4'-P energy: -64.622 tors. eta vs tors. theta energy: -101.412 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1282.174899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.174899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.186120 (E_RNA) where: Base-Base interactions energy: -811.689 where: short stacking energy: -347.779 Base-Backbone interact. energy: -0.950 local terms energy: -477.547643 where: bonds (distance) C4'-P energy: -99.440 bonds (distance) P-C4' energy: -112.957 flat angles C4'-P-C4' energy: -118.732 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -76.440 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2463.050497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.050497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.544031 (E_RNA) where: Base-Base interactions energy: -1702.770 where: short stacking energy: -691.692 Base-Backbone interact. energy: -1.909 local terms energy: -762.864388 where: bonds (distance) C4'-P energy: -151.835 bonds (distance) P-C4' energy: -131.002 flat angles C4'-P-C4' energy: -157.762 flat angles P-C4'-P energy: -104.099 tors. eta vs tors. theta energy: -218.166 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2386.800011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.800011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.555769 (E_RNA) where: Base-Base interactions energy: -1629.205 where: short stacking energy: -703.688 Base-Backbone interact. energy: -3.526 local terms energy: -761.825200 where: bonds (distance) C4'-P energy: -132.237 bonds (distance) P-C4' energy: -138.567 flat angles C4'-P-C4' energy: -162.278 flat angles P-C4'-P energy: -108.741 tors. eta vs tors. theta energy: -220.002 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2210.809057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.809057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.347165 (E_RNA) where: Base-Base interactions energy: -1504.595 where: short stacking energy: -639.638 Base-Backbone interact. energy: -2.250 local terms energy: -709.501950 where: bonds (distance) C4'-P energy: -137.518 bonds (distance) P-C4' energy: -127.497 flat angles C4'-P-C4' energy: -152.727 flat angles P-C4'-P energy: -113.550 tors. eta vs tors. theta energy: -178.209 Dist. restrs. and SS energy: 5.538 (S_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: -2159.248509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.248509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.655802 (E_RNA) where: Base-Base interactions energy: -1497.501 where: short stacking energy: -628.525 Base-Backbone interact. energy: 3.164 local terms energy: -670.318826 where: bonds (distance) C4'-P energy: -102.410 bonds (distance) P-C4' energy: -128.587 flat angles C4'-P-C4' energy: -147.216 flat angles P-C4'-P energy: -94.421 tors. eta vs tors. theta energy: -197.686 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1933.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.261705 (E_RNA) where: Base-Base interactions energy: -1292.933 where: short stacking energy: -559.138 Base-Backbone interact. energy: 1.351 local terms energy: -643.679450 where: bonds (distance) C4'-P energy: -126.836 bonds (distance) P-C4' energy: -123.640 flat angles C4'-P-C4' energy: -132.527 flat angles P-C4'-P energy: -98.479 tors. eta vs tors. theta energy: -162.199 Dist. restrs. and SS energy: 2.119 (S_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: 388 Temperature: 1.150000 Total energy: -1795.313524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.313524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.990909 (E_RNA) where: Base-Base interactions energy: -1186.916 where: short stacking energy: -515.924 Base-Backbone interact. energy: -7.924 local terms energy: -603.150850 where: bonds (distance) C4'-P energy: -121.542 bonds (distance) P-C4' energy: -134.025 flat angles C4'-P-C4' energy: -139.775 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -140.405 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1588.987998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.987998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.498961 (E_RNA) where: Base-Base interactions energy: -1055.438 where: short stacking energy: -424.244 Base-Backbone interact. energy: -1.423 local terms energy: -533.637472 where: bonds (distance) C4'-P energy: -122.355 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -122.553 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 1.511 (S_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: -1513.086942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.086942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.588732 (E_RNA) where: Base-Base interactions energy: -1006.779 where: short stacking energy: -430.770 Base-Backbone interact. energy: -2.123 local terms energy: -508.687503 where: bonds (distance) C4'-P energy: -105.061 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -114.983 flat angles P-C4'-P energy: -61.692 tors. eta vs tors. theta energy: -108.756 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1413.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.706840 (E_RNA) where: Base-Base interactions energy: -913.932 where: short stacking energy: -399.214 Base-Backbone interact. energy: -0.797 local terms energy: -502.978531 where: bonds (distance) C4'-P energy: -114.912 bonds (distance) P-C4' energy: -115.759 flat angles C4'-P-C4' energy: -93.869 flat angles P-C4'-P energy: -74.661 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: 4.703 (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: 388 Temperature: 1.350000 Total energy: -1269.030090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.030090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.233216 (E_RNA) where: Base-Base interactions energy: -823.145 where: short stacking energy: -343.055 Base-Backbone interact. energy: 3.961 local terms energy: -469.048804 where: bonds (distance) C4'-P energy: -121.894 bonds (distance) P-C4' energy: -100.094 flat angles C4'-P-C4' energy: -116.303 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 19.203 (S_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: 389 Temperature: 0.900000 Total energy: -2435.901178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.901178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.887526 (E_RNA) where: Base-Base interactions energy: -1664.492 where: short stacking energy: -694.682 Base-Backbone interact. energy: -7.145 local terms energy: -769.250905 where: bonds (distance) C4'-P energy: -137.787 bonds (distance) P-C4' energy: -141.695 flat angles C4'-P-C4' energy: -157.536 flat angles P-C4'-P energy: -106.179 tors. eta vs tors. theta energy: -226.053 Dist. restrs. and SS energy: 4.986 (S_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: 389 Temperature: 0.950000 Total energy: -2347.409303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.409303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.643897 (E_RNA) where: Base-Base interactions energy: -1597.652 where: short stacking energy: -665.466 Base-Backbone interact. energy: -2.288 local terms energy: -751.703930 where: bonds (distance) C4'-P energy: -142.257 bonds (distance) P-C4' energy: -146.062 flat angles C4'-P-C4' energy: -154.867 flat angles P-C4'-P energy: -95.968 tors. eta vs tors. theta energy: -212.550 Dist. restrs. and SS energy: 4.235 (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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2215.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.080482 (E_RNA) where: Base-Base interactions energy: -1532.070 where: short stacking energy: -627.392 Base-Backbone interact. energy: -3.749 local terms energy: -687.261219 where: bonds (distance) C4'-P energy: -118.195 bonds (distance) P-C4' energy: -130.641 flat angles C4'-P-C4' energy: -148.470 flat angles P-C4'-P energy: -99.477 tors. eta vs tors. theta energy: -190.478 Dist. restrs. and SS energy: 7.202 (S_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: -2116.763626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.763626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.755713 (E_RNA) where: Base-Base interactions energy: -1435.487 where: short stacking energy: -607.134 Base-Backbone interact. energy: 5.597 local terms energy: -692.865426 where: bonds (distance) C4'-P energy: -133.391 bonds (distance) P-C4' energy: -141.161 flat angles C4'-P-C4' energy: -137.130 flat angles P-C4'-P energy: -87.407 tors. eta vs tors. theta energy: -193.777 Dist. restrs. and SS energy: 5.992 (S_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: 389 Temperature: 1.100000 Total energy: -1927.947100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.947100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.440894 (E_RNA) where: Base-Base interactions energy: -1312.367 where: short stacking energy: -555.470 Base-Backbone interact. energy: -0.283 local terms energy: -617.790962 where: bonds (distance) C4'-P energy: -115.193 bonds (distance) P-C4' energy: -119.270 flat angles C4'-P-C4' energy: -132.761 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -159.556 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1761.783910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.783910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.040046 (E_RNA) where: Base-Base interactions energy: -1176.412 where: short stacking energy: -498.511 Base-Backbone interact. energy: -3.044 local terms energy: -583.583605 where: bonds (distance) C4'-P energy: -92.438 bonds (distance) P-C4' energy: -129.583 flat angles C4'-P-C4' energy: -120.032 flat angles P-C4'-P energy: -91.565 tors. eta vs tors. theta energy: -149.966 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1569.925297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.925297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.802224 (E_RNA) where: Base-Base interactions energy: -1036.592 where: short stacking energy: -432.271 Base-Backbone interact. energy: -2.126 local terms energy: -535.084039 where: bonds (distance) C4'-P energy: -105.856 bonds (distance) P-C4' energy: -139.789 flat angles C4'-P-C4' energy: -130.450 flat angles P-C4'-P energy: -67.438 tors. eta vs tors. theta energy: -91.551 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1494.896472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.896472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.312624 (E_RNA) where: Base-Base interactions energy: -974.552 where: short stacking energy: -436.470 Base-Backbone interact. energy: -2.687 local terms energy: -523.073576 where: bonds (distance) C4'-P energy: -105.246 bonds (distance) P-C4' energy: -112.956 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -68.717 tors. eta vs tors. theta energy: -120.066 Dist. restrs. and SS energy: 5.416 (S_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: 389 Temperature: 1.300000 Total energy: -1423.391942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.391942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.916289 (E_RNA) where: Base-Base interactions energy: -922.495 where: short stacking energy: -408.283 Base-Backbone interact. energy: -1.828 local terms energy: -507.592815 where: bonds (distance) C4'-P energy: -120.964 bonds (distance) P-C4' energy: -104.031 flat angles C4'-P-C4' energy: -107.131 flat angles P-C4'-P energy: -75.799 tors. eta vs tors. theta energy: -99.668 Dist. restrs. and SS energy: 8.524 (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: 389 Temperature: 1.350000 Total energy: -1331.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.342806 (E_RNA) where: Base-Base interactions energy: -862.610 where: short stacking energy: -376.340 Base-Backbone interact. energy: -2.199 local terms energy: -482.533718 where: bonds (distance) C4'-P energy: -109.641 bonds (distance) P-C4' energy: -102.947 flat angles C4'-P-C4' energy: -111.277 flat angles P-C4'-P energy: -70.727 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 15.601 (S_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: 390 Temperature: 0.900000 Total energy: -2440.590208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.590208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.982214 (E_RNA) where: Base-Base interactions energy: -1683.405 where: short stacking energy: -679.095 Base-Backbone interact. energy: -8.003 local terms energy: -755.573814 where: bonds (distance) C4'-P energy: -133.536 bonds (distance) P-C4' energy: -139.124 flat angles C4'-P-C4' energy: -154.429 flat angles P-C4'-P energy: -95.872 tors. eta vs tors. theta energy: -232.613 Dist. restrs. and SS energy: 6.392 (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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2364.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.929268 (E_RNA) where: Base-Base interactions energy: -1598.680 where: short stacking energy: -684.265 Base-Backbone interact. energy: 1.495 local terms energy: -773.744480 where: bonds (distance) C4'-P energy: -135.639 bonds (distance) P-C4' energy: -126.973 flat angles C4'-P-C4' energy: -163.382 flat angles P-C4'-P energy: -120.050 tors. eta vs tors. theta energy: -227.702 Dist. restrs. and SS energy: 6.182 (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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2173.872113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.872113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.597497 (E_RNA) where: Base-Base interactions energy: -1467.448 where: short stacking energy: -622.353 Base-Backbone interact. energy: -0.772 local terms energy: -712.376876 where: bonds (distance) C4'-P energy: -125.388 bonds (distance) P-C4' energy: -130.779 flat angles C4'-P-C4' energy: -154.094 flat angles P-C4'-P energy: -111.547 tors. eta vs tors. theta energy: -190.569 Dist. restrs. and SS energy: 6.725 (S_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: -2114.163384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.163384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.233317 (E_RNA) where: Base-Base interactions energy: -1463.673 where: short stacking energy: -630.239 Base-Backbone interact. energy: 0.686 local terms energy: -655.246733 where: bonds (distance) C4'-P energy: -130.936 bonds (distance) P-C4' energy: -102.933 flat angles C4'-P-C4' energy: -142.143 flat angles P-C4'-P energy: -101.875 tors. eta vs tors. theta energy: -177.360 Dist. restrs. and SS energy: 4.070 (S_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: 390 Temperature: 1.100000 Total energy: -1916.255475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.255475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.945034 (E_RNA) where: Base-Base interactions energy: -1266.436 where: short stacking energy: -554.549 Base-Backbone interact. energy: -0.554 local terms energy: -651.955108 where: bonds (distance) C4'-P energy: -125.374 bonds (distance) P-C4' energy: -126.897 flat angles C4'-P-C4' energy: -148.680 flat angles P-C4'-P energy: -96.926 tors. eta vs tors. theta energy: -154.078 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: 390 Temperature: 1.150000 Total energy: -1678.457699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.457699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.866205 (E_RNA) where: Base-Base interactions energy: -1107.590 where: short stacking energy: -496.398 Base-Backbone interact. energy: -1.284 local terms energy: -571.992590 where: bonds (distance) C4'-P energy: -115.449 bonds (distance) P-C4' energy: -117.171 flat angles C4'-P-C4' energy: -135.651 flat angles P-C4'-P energy: -72.099 tors. eta vs tors. theta energy: -131.623 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1627.165085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.165085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.035578 (E_RNA) where: Base-Base interactions energy: -1062.380 where: short stacking energy: -437.864 Base-Backbone interact. energy: 0.501 local terms energy: -567.156699 where: bonds (distance) C4'-P energy: -106.472 bonds (distance) P-C4' energy: -122.654 flat angles C4'-P-C4' energy: -147.841 flat angles P-C4'-P energy: -71.868 tors. eta vs tors. theta energy: -118.322 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1489.906051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.906051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.226849 (E_RNA) where: Base-Base interactions energy: -957.410 where: short stacking energy: -415.625 Base-Backbone interact. energy: -5.599 local terms energy: -532.218539 where: bonds (distance) C4'-P energy: -109.820 bonds (distance) P-C4' energy: -125.960 flat angles C4'-P-C4' energy: -114.289 flat angles P-C4'-P energy: -76.417 tors. eta vs tors. theta energy: -105.732 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1416.743394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.743394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.894603 (E_RNA) where: Base-Base interactions energy: -924.203 where: short stacking energy: -406.585 Base-Backbone interact. energy: 2.794 local terms energy: -506.485203 where: bonds (distance) C4'-P energy: -97.880 bonds (distance) P-C4' energy: -106.314 flat angles C4'-P-C4' energy: -111.172 flat angles P-C4'-P energy: -70.719 tors. eta vs tors. theta energy: -120.401 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1280.394290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.394290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.657222 (E_RNA) where: Base-Base interactions energy: -837.557 where: short stacking energy: -353.200 Base-Backbone interact. energy: -1.136 local terms energy: -455.963666 where: bonds (distance) C4'-P energy: -82.313 bonds (distance) P-C4' energy: -114.222 flat angles C4'-P-C4' energy: -105.256 flat angles P-C4'-P energy: -69.914 tors. eta vs tors. theta energy: -84.259 Dist. restrs. and SS energy: 14.263 (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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2458.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.690093 (E_RNA) where: Base-Base interactions energy: -1693.603 where: short stacking energy: -675.667 Base-Backbone interact. energy: -9.001 local terms energy: -762.086005 where: bonds (distance) C4'-P energy: -133.631 bonds (distance) P-C4' energy: -146.096 flat angles C4'-P-C4' energy: -149.990 flat angles P-C4'-P energy: -111.825 tors. eta vs tors. theta energy: -220.544 Dist. restrs. and SS energy: 6.300 (S_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: 391 Temperature: 0.950000 Total energy: -2357.686601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.686601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.933270 (E_RNA) where: Base-Base interactions energy: -1591.101 where: short stacking energy: -692.893 Base-Backbone interact. energy: -2.497 local terms energy: -769.335812 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -149.418 flat angles C4'-P-C4' energy: -158.323 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -224.697 Dist. restrs. and SS energy: 5.247 (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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2201.085277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.085277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.462934 (E_RNA) where: Base-Base interactions energy: -1507.892 where: short stacking energy: -643.648 Base-Backbone interact. energy: -4.946 local terms energy: -694.624786 where: bonds (distance) C4'-P energy: -120.974 bonds (distance) P-C4' energy: -131.937 flat angles C4'-P-C4' energy: -148.912 flat angles P-C4'-P energy: -99.029 tors. eta vs tors. theta energy: -193.772 Dist. restrs. and SS energy: 6.378 (S_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: -2122.144917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.144917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.118251 (E_RNA) where: Base-Base interactions energy: -1431.700 where: short stacking energy: -649.021 Base-Backbone interact. energy: -6.182 local terms energy: -690.236096 where: bonds (distance) C4'-P energy: -110.827 bonds (distance) P-C4' energy: -133.132 flat angles C4'-P-C4' energy: -160.132 flat angles P-C4'-P energy: -90.073 tors. eta vs tors. theta energy: -196.072 Dist. restrs. and SS energy: 5.973 (S_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: 391 Temperature: 1.100000 Total energy: -1956.747290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.747290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.812843 (E_RNA) where: Base-Base interactions energy: -1317.505 where: short stacking energy: -578.948 Base-Backbone interact. energy: 1.146 local terms energy: -644.454604 where: bonds (distance) C4'-P energy: -127.161 bonds (distance) P-C4' energy: -124.204 flat angles C4'-P-C4' energy: -130.242 flat angles P-C4'-P energy: -93.846 tors. eta vs tors. theta energy: -169.002 Dist. restrs. and SS energy: 4.066 (S_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: 391 Temperature: 1.150000 Total energy: -1641.591210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.591210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.490281 (E_RNA) where: Base-Base interactions energy: -1088.816 where: short stacking energy: -444.179 Base-Backbone interact. energy: 2.475 local terms energy: -557.148980 where: bonds (distance) C4'-P energy: -108.687 bonds (distance) P-C4' energy: -151.126 flat angles C4'-P-C4' energy: -120.463 flat angles P-C4'-P energy: -72.870 tors. eta vs tors. theta energy: -104.003 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1621.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.437760 (E_RNA) where: Base-Base interactions energy: -1065.412 where: short stacking energy: -462.131 Base-Backbone interact. energy: -5.560 local terms energy: -552.465856 where: bonds (distance) C4'-P energy: -115.097 bonds (distance) P-C4' energy: -125.279 flat angles C4'-P-C4' energy: -130.201 flat angles P-C4'-P energy: -70.184 tors. eta vs tors. theta energy: -111.704 Dist. restrs. and SS energy: 2.160 (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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1467.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.232497 (E_RNA) where: Base-Base interactions energy: -938.692 where: short stacking energy: -410.679 Base-Backbone interact. energy: 0.005 local terms energy: -534.545711 where: bonds (distance) C4'-P energy: -90.849 bonds (distance) P-C4' energy: -141.915 flat angles C4'-P-C4' energy: -135.845 flat angles P-C4'-P energy: -66.351 tors. eta vs tors. theta energy: -99.585 Dist. restrs. and SS energy: 5.639 (S_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: 391 Temperature: 1.300000 Total energy: -1365.317674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.317674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.748289 (E_RNA) where: Base-Base interactions energy: -846.229 where: short stacking energy: -336.428 Base-Backbone interact. energy: 2.866 local terms energy: -531.385566 where: bonds (distance) C4'-P energy: -119.388 bonds (distance) P-C4' energy: -119.599 flat angles C4'-P-C4' energy: -126.541 flat angles P-C4'-P energy: -84.040 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 9.431 (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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1283.011667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.011667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.701025 (E_RNA) where: Base-Base interactions energy: -818.482 where: short stacking energy: -348.061 Base-Backbone interact. energy: 3.645 local terms energy: -477.863669 where: bonds (distance) C4'-P energy: -113.930 bonds (distance) P-C4' energy: -124.822 flat angles C4'-P-C4' energy: -102.617 flat angles P-C4'-P energy: -65.300 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 9.689 (S_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: 392 Temperature: 0.900000 Total energy: -2461.176146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.176146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.096583 (E_RNA) where: Base-Base interactions energy: -1730.792 where: short stacking energy: -695.475 Base-Backbone interact. energy: -1.288 local terms energy: -736.016819 where: bonds (distance) C4'-P energy: -131.866 bonds (distance) P-C4' energy: -137.548 flat angles C4'-P-C4' energy: -156.781 flat angles P-C4'-P energy: -90.016 tors. eta vs tors. theta energy: -219.805 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2348.259972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.259972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.786998 (E_RNA) where: Base-Base interactions energy: -1597.246 where: short stacking energy: -702.488 Base-Backbone interact. energy: -6.623 local terms energy: -748.918109 where: bonds (distance) C4'-P energy: -143.624 bonds (distance) P-C4' energy: -129.450 flat angles C4'-P-C4' energy: -141.964 flat angles P-C4'-P energy: -105.935 tors. eta vs tors. theta energy: -227.945 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2245.834097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.992286 (E_RNA) where: Base-Base interactions energy: -1513.656 where: short stacking energy: -665.806 Base-Backbone interact. energy: -3.716 local terms energy: -736.621046 where: bonds (distance) C4'-P energy: -134.298 bonds (distance) P-C4' energy: -125.729 flat angles C4'-P-C4' energy: -152.820 flat angles P-C4'-P energy: -114.600 tors. eta vs tors. theta energy: -209.175 Dist. restrs. and SS energy: 8.158 (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: 392 Temperature: 1.050000 Total energy: -2171.136451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.136451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.307858 (E_RNA) where: Base-Base interactions energy: -1475.128 where: short stacking energy: -633.522 Base-Backbone interact. energy: -1.183 local terms energy: -697.996822 where: bonds (distance) C4'-P energy: -128.483 bonds (distance) P-C4' energy: -136.059 flat angles C4'-P-C4' energy: -153.238 flat angles P-C4'-P energy: -84.623 tors. eta vs tors. theta energy: -195.595 Dist. restrs. and SS energy: 3.171 (S_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: 392 Temperature: 1.100000 Total energy: -1946.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.180453 (E_RNA) where: Base-Base interactions energy: -1289.819 where: short stacking energy: -559.126 Base-Backbone interact. energy: -0.992 local terms energy: -658.369477 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -127.083 flat angles C4'-P-C4' energy: -148.896 flat angles P-C4'-P energy: -86.483 tors. eta vs tors. theta energy: -167.693 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1662.343347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.343347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.165528 (E_RNA) where: Base-Base interactions energy: -1068.807 where: short stacking energy: -461.511 Base-Backbone interact. energy: -3.311 local terms energy: -593.047392 where: bonds (distance) C4'-P energy: -134.247 bonds (distance) P-C4' energy: -135.143 flat angles C4'-P-C4' energy: -120.614 flat angles P-C4'-P energy: -84.880 tors. eta vs tors. theta energy: -118.164 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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1574.339416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.339416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.765147 (E_RNA) where: Base-Base interactions energy: -1041.120 where: short stacking energy: -425.597 Base-Backbone interact. energy: 0.907 local terms energy: -536.551862 where: bonds (distance) C4'-P energy: -114.185 bonds (distance) P-C4' energy: -125.021 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -72.915 tors. eta vs tors. theta energy: -102.149 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1439.246006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.246006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.581955 (E_RNA) where: Base-Base interactions energy: -959.762 where: short stacking energy: -441.253 Base-Backbone interact. energy: -1.282 local terms energy: -487.537839 where: bonds (distance) C4'-P energy: -109.885 bonds (distance) P-C4' energy: -106.277 flat angles C4'-P-C4' energy: -116.824 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -101.409 Dist. restrs. and SS energy: 9.336 (S_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: 392 Temperature: 1.300000 Total energy: -1311.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.866290 (E_RNA) where: Base-Base interactions energy: -861.668 where: short stacking energy: -377.603 Base-Backbone interact. energy: 4.695 local terms energy: -470.893601 where: bonds (distance) C4'-P energy: -106.137 bonds (distance) P-C4' energy: -127.716 flat angles C4'-P-C4' energy: -112.312 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 15.896 (S_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: -1216.558520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.558520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.459215 (E_RNA) where: Base-Base interactions energy: -769.230 where: short stacking energy: -341.291 Base-Backbone interact. energy: -1.244 local terms energy: -460.985201 where: bonds (distance) C4'-P energy: -101.131 bonds (distance) P-C4' energy: -102.446 flat angles C4'-P-C4' energy: -120.956 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 14.901 (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: 393 Temperature: 0.900000 Total energy: -2474.121805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.121805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.702534 (E_RNA) where: Base-Base interactions energy: -1715.469 where: short stacking energy: -712.931 Base-Backbone interact. energy: -1.602 local terms energy: -764.631596 where: bonds (distance) C4'-P energy: -133.582 bonds (distance) P-C4' energy: -145.889 flat angles C4'-P-C4' energy: -155.675 flat angles P-C4'-P energy: -102.943 tors. eta vs tors. theta energy: -226.543 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2358.057394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.057394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.297342 (E_RNA) where: Base-Base interactions energy: -1619.906 where: short stacking energy: -698.169 Base-Backbone interact. energy: -5.573 local terms energy: -736.818702 where: bonds (distance) C4'-P energy: -129.999 bonds (distance) P-C4' energy: -132.062 flat angles C4'-P-C4' energy: -164.862 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -220.416 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2230.268365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.268365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.083070 (E_RNA) where: Base-Base interactions energy: -1510.832 where: short stacking energy: -647.410 Base-Backbone interact. energy: -3.602 local terms energy: -722.649528 where: bonds (distance) C4'-P energy: -135.259 bonds (distance) P-C4' energy: -137.443 flat angles C4'-P-C4' energy: -157.823 flat angles P-C4'-P energy: -103.326 tors. eta vs tors. theta energy: -188.798 Dist. restrs. and SS energy: 6.815 (S_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: -2117.326622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.815195 (E_RNA) where: Base-Base interactions energy: -1449.556 where: short stacking energy: -601.929 Base-Backbone interact. energy: 0.601 local terms energy: -672.859838 where: bonds (distance) C4'-P energy: -115.738 bonds (distance) P-C4' energy: -138.206 flat angles C4'-P-C4' energy: -138.231 flat angles P-C4'-P energy: -99.522 tors. eta vs tors. theta energy: -181.164 Dist. restrs. and SS energy: 4.489 (S_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: 393 Temperature: 1.100000 Total energy: -1949.059385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.059385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.411309 (E_RNA) where: Base-Base interactions energy: -1299.226 where: short stacking energy: -565.733 Base-Backbone interact. energy: -6.631 local terms energy: -645.554212 where: bonds (distance) C4'-P energy: -122.617 bonds (distance) P-C4' energy: -124.448 flat angles C4'-P-C4' energy: -143.215 flat angles P-C4'-P energy: -84.092 tors. eta vs tors. theta energy: -171.181 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1704.393333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.393333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.554150 (E_RNA) where: Base-Base interactions energy: -1131.275 where: short stacking energy: -486.442 Base-Backbone interact. energy: -0.074 local terms energy: -575.204697 where: bonds (distance) C4'-P energy: -125.372 bonds (distance) P-C4' energy: -127.444 flat angles C4'-P-C4' energy: -116.962 flat angles P-C4'-P energy: -90.413 tors. eta vs tors. theta energy: -115.013 Dist. restrs. and SS energy: 2.161 (S_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: 393 Temperature: 1.200000 Total energy: -1603.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.239471 (E_RNA) where: Base-Base interactions energy: -1059.403 where: short stacking energy: -447.708 Base-Backbone interact. energy: -2.345 local terms energy: -543.492030 where: bonds (distance) C4'-P energy: -114.486 bonds (distance) P-C4' energy: -103.578 flat angles C4'-P-C4' energy: -137.880 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -117.080 Dist. restrs. and SS energy: 2.161 (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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1370.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.838260 (E_RNA) where: Base-Base interactions energy: -880.552 where: short stacking energy: -379.296 Base-Backbone interact. energy: -0.886 local terms energy: -502.399864 where: bonds (distance) C4'-P energy: -99.114 bonds (distance) P-C4' energy: -120.770 flat angles C4'-P-C4' energy: -135.275 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -79.141 Dist. restrs. and SS energy: 13.485 (S_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: 393 Temperature: 1.300000 Total energy: -1338.148114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.148114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.243634 (E_RNA) where: Base-Base interactions energy: -892.924 where: short stacking energy: -353.377 Base-Backbone interact. energy: 4.720 local terms energy: -460.039719 where: bonds (distance) C4'-P energy: -109.395 bonds (distance) P-C4' energy: -106.533 flat angles C4'-P-C4' energy: -116.892 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -67.075 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: 393 Temperature: 1.350000 Total energy: -1245.476067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.476067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.518059 (E_RNA) where: Base-Base interactions energy: -777.933 where: short stacking energy: -317.442 Base-Backbone interact. energy: -0.307 local terms energy: -478.278379 where: bonds (distance) C4'-P energy: -98.297 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -118.386 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: 11.042 (S_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: 394 Temperature: 0.900000 Total energy: -2449.345982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.345982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.375256 (E_RNA) where: Base-Base interactions energy: -1700.993 where: short stacking energy: -677.490 Base-Backbone interact. energy: -7.799 local terms energy: -746.583259 where: bonds (distance) C4'-P energy: -129.607 bonds (distance) P-C4' energy: -151.697 flat angles C4'-P-C4' energy: -149.387 flat angles P-C4'-P energy: -107.468 tors. eta vs tors. theta energy: -208.424 Dist. restrs. and SS energy: 6.029 (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: 394 Temperature: 0.950000 Total energy: -2361.865464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.061058 (E_RNA) where: Base-Base interactions energy: -1608.744 where: short stacking energy: -710.628 Base-Backbone interact. energy: -4.245 local terms energy: -757.072369 where: bonds (distance) C4'-P energy: -141.959 bonds (distance) P-C4' energy: -125.220 flat angles C4'-P-C4' energy: -161.325 flat angles P-C4'-P energy: -102.966 tors. eta vs tors. theta energy: -225.602 Dist. restrs. and SS energy: 8.196 (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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2261.225696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.225696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.925122 (E_RNA) where: Base-Base interactions energy: -1534.972 where: short stacking energy: -672.086 Base-Backbone interact. energy: -1.463 local terms energy: -731.489872 where: bonds (distance) C4'-P energy: -129.357 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -154.017 flat angles P-C4'-P energy: -96.229 tors. eta vs tors. theta energy: -217.687 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2134.530924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.530924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.269962 (E_RNA) where: Base-Base interactions energy: -1471.663 where: short stacking energy: -618.239 Base-Backbone interact. energy: -0.918 local terms energy: -671.688300 where: bonds (distance) C4'-P energy: -113.261 bonds (distance) P-C4' energy: -138.049 flat angles C4'-P-C4' energy: -150.034 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -177.713 Dist. restrs. and SS energy: 9.739 (S_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: 394 Temperature: 1.100000 Total energy: -1975.844529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.241969 (E_RNA) where: Base-Base interactions energy: -1324.062 where: short stacking energy: -582.033 Base-Backbone interact. energy: 2.938 local terms energy: -657.117897 where: bonds (distance) C4'-P energy: -124.017 bonds (distance) P-C4' energy: -124.866 flat angles C4'-P-C4' energy: -146.151 flat angles P-C4'-P energy: -82.059 tors. eta vs tors. theta energy: -180.025 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1634.097340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.097340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.931637 (E_RNA) where: Base-Base interactions energy: -1022.494 where: short stacking energy: -454.333 Base-Backbone interact. energy: -4.593 local terms energy: -610.845286 where: bonds (distance) C4'-P energy: -115.347 bonds (distance) P-C4' energy: -135.534 flat angles C4'-P-C4' energy: -132.623 flat angles P-C4'-P energy: -104.426 tors. eta vs tors. theta energy: -122.916 Dist. restrs. and SS energy: 3.834 (S_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: 394 Temperature: 1.200000 Total energy: -1617.173642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.173642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.016254 (E_RNA) where: Base-Base interactions energy: -1095.989 where: short stacking energy: -458.925 Base-Backbone interact. energy: -2.347 local terms energy: -520.680684 where: bonds (distance) C4'-P energy: -92.698 bonds (distance) P-C4' energy: -88.359 flat angles C4'-P-C4' energy: -126.481 flat angles P-C4'-P energy: -89.935 tors. eta vs tors. theta energy: -123.209 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1426.572567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.572567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.734711 (E_RNA) where: Base-Base interactions energy: -942.357 where: short stacking energy: -427.838 Base-Backbone interact. energy: -5.294 local terms energy: -490.083690 where: bonds (distance) C4'-P energy: -95.204 bonds (distance) P-C4' energy: -112.543 flat angles C4'-P-C4' energy: -106.915 flat angles P-C4'-P energy: -72.513 tors. eta vs tors. theta energy: -102.909 Dist. restrs. and SS energy: 11.162 (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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1299.535246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.535246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.225940 (E_RNA) where: Base-Base interactions energy: -804.480 where: short stacking energy: -357.478 Base-Backbone interact. energy: 0.621 local terms energy: -500.366452 where: bonds (distance) C4'-P energy: -118.610 bonds (distance) P-C4' energy: -105.750 flat angles C4'-P-C4' energy: -130.008 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -71.118 Dist. restrs. and SS energy: 4.691 (S_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: -1232.534687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.534687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.607587 (E_RNA) where: Base-Base interactions energy: -810.141 where: short stacking energy: -341.964 Base-Backbone interact. energy: -1.184 local terms energy: -434.283530 where: bonds (distance) C4'-P energy: -111.119 bonds (distance) P-C4' energy: -120.624 flat angles C4'-P-C4' energy: -97.608 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 13.073 (S_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: 395 Temperature: 0.900000 Total energy: -2486.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.252720 (E_RNA) where: Base-Base interactions energy: -1708.880 where: short stacking energy: -707.073 Base-Backbone interact. energy: -2.618 local terms energy: -780.755225 where: bonds (distance) C4'-P energy: -154.490 bonds (distance) P-C4' energy: -135.847 flat angles C4'-P-C4' energy: -149.412 flat angles P-C4'-P energy: -114.225 tors. eta vs tors. theta energy: -226.781 Dist. restrs. and SS energy: 5.952 (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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2368.547347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.547347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.395084 (E_RNA) where: Base-Base interactions energy: -1608.966 where: short stacking energy: -690.732 Base-Backbone interact. energy: -4.619 local terms energy: -762.810438 where: bonds (distance) C4'-P energy: -142.302 bonds (distance) P-C4' energy: -135.617 flat angles C4'-P-C4' energy: -160.331 flat angles P-C4'-P energy: -105.941 tors. eta vs tors. theta energy: -218.619 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2222.531551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.531551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.685282 (E_RNA) where: Base-Base interactions energy: -1513.784 where: short stacking energy: -662.831 Base-Backbone interact. energy: 2.469 local terms energy: -717.370265 where: bonds (distance) C4'-P energy: -127.277 bonds (distance) P-C4' energy: -124.264 flat angles C4'-P-C4' energy: -163.805 flat angles P-C4'-P energy: -93.464 tors. eta vs tors. theta energy: -208.560 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2147.113572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.113572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.077856 (E_RNA) where: Base-Base interactions energy: -1466.091 where: short stacking energy: -609.337 Base-Backbone interact. energy: -0.708 local terms energy: -684.279472 where: bonds (distance) C4'-P energy: -128.620 bonds (distance) P-C4' energy: -120.112 flat angles C4'-P-C4' energy: -157.345 flat angles P-C4'-P energy: -95.365 tors. eta vs tors. theta energy: -182.839 Dist. restrs. and SS energy: 3.964 (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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1994.000493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.000493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.321815 (E_RNA) where: Base-Base interactions energy: -1357.339 where: short stacking energy: -578.056 Base-Backbone interact. energy: -0.507 local terms energy: -638.475346 where: bonds (distance) C4'-P energy: -124.420 bonds (distance) P-C4' energy: -118.074 flat angles C4'-P-C4' energy: -138.847 flat angles P-C4'-P energy: -84.887 tors. eta vs tors. theta energy: -172.248 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1671.159008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.159008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.951050 (E_RNA) where: Base-Base interactions energy: -1081.957 where: short stacking energy: -462.798 Base-Backbone interact. energy: -3.143 local terms energy: -588.851062 where: bonds (distance) C4'-P energy: -112.887 bonds (distance) P-C4' energy: -124.281 flat angles C4'-P-C4' energy: -145.185 flat angles P-C4'-P energy: -89.542 tors. eta vs tors. theta energy: -116.956 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: 395 Temperature: 1.200000 Total energy: -1583.373650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.373650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.269933 (E_RNA) where: Base-Base interactions energy: -1061.235 where: short stacking energy: -444.248 Base-Backbone interact. energy: -4.739 local terms energy: -519.296423 where: bonds (distance) C4'-P energy: -119.767 bonds (distance) P-C4' energy: -114.630 flat angles C4'-P-C4' energy: -124.452 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -105.205 Dist. restrs. and SS energy: 1.896 (S_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: 395 Temperature: 1.250000 Total energy: -1518.419771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.419771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.663506 (E_RNA) where: Base-Base interactions energy: -968.692 where: short stacking energy: -430.262 Base-Backbone interact. energy: -0.796 local terms energy: -554.175478 where: bonds (distance) C4'-P energy: -122.746 bonds (distance) P-C4' energy: -123.890 flat angles C4'-P-C4' energy: -128.299 flat angles P-C4'-P energy: -76.813 tors. eta vs tors. theta energy: -102.426 Dist. restrs. and SS energy: 5.244 (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: 395 Temperature: 1.300000 Total energy: -1338.949269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.949269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.036679 (E_RNA) where: Base-Base interactions energy: -851.274 where: short stacking energy: -374.153 Base-Backbone interact. energy: -1.842 local terms energy: -493.921033 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -94.855 flat angles C4'-P-C4' energy: -110.897 flat angles P-C4'-P energy: -75.222 tors. eta vs tors. theta energy: -92.524 Dist. restrs. and SS energy: 8.087 (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: 395 Temperature: 1.350000 Total energy: -1274.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.056706 (E_RNA) where: Base-Base interactions energy: -847.521 where: short stacking energy: -368.381 Base-Backbone interact. energy: -0.192 local terms energy: -439.342937 where: bonds (distance) C4'-P energy: -98.493 bonds (distance) P-C4' energy: -115.509 flat angles C4'-P-C4' energy: -101.678 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -77.053 Dist. restrs. and SS energy: 12.293 (S_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: 396 Temperature: 0.900000 Total energy: -2451.670239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.670239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.624911 (E_RNA) where: Base-Base interactions energy: -1691.224 where: short stacking energy: -681.450 Base-Backbone interact. energy: -9.235 local terms energy: -758.164987 where: bonds (distance) C4'-P energy: -139.740 bonds (distance) P-C4' energy: -140.472 flat angles C4'-P-C4' energy: -164.204 flat angles P-C4'-P energy: -100.922 tors. eta vs tors. theta energy: -212.826 Dist. restrs. and SS energy: 6.955 (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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2341.026549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.026549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.476174 (E_RNA) where: Base-Base interactions energy: -1582.900 where: short stacking energy: -663.766 Base-Backbone interact. energy: -7.069 local terms energy: -760.507634 where: bonds (distance) C4'-P energy: -132.275 bonds (distance) P-C4' energy: -141.917 flat angles C4'-P-C4' energy: -161.027 flat angles P-C4'-P energy: -106.003 tors. eta vs tors. theta energy: -219.285 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2237.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.281994 (E_RNA) where: Base-Base interactions energy: -1533.591 where: short stacking energy: -673.586 Base-Backbone interact. energy: -0.741 local terms energy: -708.950231 where: bonds (distance) C4'-P energy: -122.658 bonds (distance) P-C4' energy: -125.179 flat angles C4'-P-C4' energy: -154.370 flat angles P-C4'-P energy: -103.190 tors. eta vs tors. theta energy: -203.553 Dist. restrs. and SS energy: 6.186 (S_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: 396 Temperature: 1.050000 Total energy: -2134.696740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.696740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.966898 (E_RNA) where: Base-Base interactions energy: -1438.034 where: short stacking energy: -627.118 Base-Backbone interact. energy: -3.443 local terms energy: -698.490041 where: bonds (distance) C4'-P energy: -121.987 bonds (distance) P-C4' energy: -138.921 flat angles C4'-P-C4' energy: -147.439 flat angles P-C4'-P energy: -106.323 tors. eta vs tors. theta energy: -183.820 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2028.822615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.822615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.677102 (E_RNA) where: Base-Base interactions energy: -1380.347 where: short stacking energy: -595.263 Base-Backbone interact. energy: -2.316 local terms energy: -648.013877 where: bonds (distance) C4'-P energy: -119.065 bonds (distance) P-C4' energy: -113.646 flat angles C4'-P-C4' energy: -133.687 flat angles P-C4'-P energy: -107.988 tors. eta vs tors. theta energy: -173.628 Dist. restrs. and SS energy: 1.854 (S_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: 396 Temperature: 1.150000 Total energy: -1689.690550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.690550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.028340 (E_RNA) where: Base-Base interactions energy: -1095.075 where: short stacking energy: -465.332 Base-Backbone interact. energy: 2.591 local terms energy: -600.544232 where: bonds (distance) C4'-P energy: -130.610 bonds (distance) P-C4' energy: -137.419 flat angles C4'-P-C4' energy: -129.853 flat angles P-C4'-P energy: -82.077 tors. eta vs tors. theta energy: -120.586 Dist. restrs. and SS energy: 3.338 (S_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: 396 Temperature: 1.200000 Total energy: -1573.175974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.175974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.373838 (E_RNA) where: Base-Base interactions energy: -1037.227 where: short stacking energy: -419.288 Base-Backbone interact. energy: 2.883 local terms energy: -541.030326 where: bonds (distance) C4'-P energy: -110.303 bonds (distance) P-C4' energy: -98.130 flat angles C4'-P-C4' energy: -146.141 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -94.582 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1587.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.852728 (E_RNA) where: Base-Base interactions energy: -1057.174 where: short stacking energy: -456.038 Base-Backbone interact. energy: -1.620 local terms energy: -532.058696 where: bonds (distance) C4'-P energy: -116.581 bonds (distance) P-C4' energy: -94.416 flat angles C4'-P-C4' energy: -128.825 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -122.354 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1377.831070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.831070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.184755 (E_RNA) where: Base-Base interactions energy: -873.600 where: short stacking energy: -366.485 Base-Backbone interact. energy: -3.506 local terms energy: -508.078478 where: bonds (distance) C4'-P energy: -123.305 bonds (distance) P-C4' energy: -120.266 flat angles C4'-P-C4' energy: -108.251 flat angles P-C4'-P energy: -64.650 tors. eta vs tors. theta energy: -91.607 Dist. restrs. and SS energy: 7.354 (S_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: 396 Temperature: 1.350000 Total energy: -1286.871195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.871195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.412141 (E_RNA) where: Base-Base interactions energy: -815.638 where: short stacking energy: -338.864 Base-Backbone interact. energy: -2.504 local terms energy: -474.270090 where: bonds (distance) C4'-P energy: -106.486 bonds (distance) P-C4' energy: -135.858 flat angles C4'-P-C4' energy: -96.337 flat angles P-C4'-P energy: -70.776 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 5.541 (S_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: 397 Temperature: 0.900000 Total energy: -2477.826490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.826490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.069315 (E_RNA) where: Base-Base interactions energy: -1716.684 where: short stacking energy: -709.517 Base-Backbone interact. energy: -8.411 local terms energy: -758.974131 where: bonds (distance) C4'-P energy: -134.917 bonds (distance) P-C4' energy: -144.122 flat angles C4'-P-C4' energy: -149.309 flat angles P-C4'-P energy: -110.265 tors. eta vs tors. theta energy: -220.362 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2345.892091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.892091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.019902 (E_RNA) where: Base-Base interactions energy: -1597.256 where: short stacking energy: -676.534 Base-Backbone interact. energy: -4.059 local terms energy: -753.704095 where: bonds (distance) C4'-P energy: -131.281 bonds (distance) P-C4' energy: -140.992 flat angles C4'-P-C4' energy: -148.530 flat angles P-C4'-P energy: -117.682 tors. eta vs tors. theta energy: -215.218 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2237.323930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.323930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.957952 (E_RNA) where: Base-Base interactions energy: -1524.242 where: short stacking energy: -645.447 Base-Backbone interact. energy: -2.844 local terms energy: -716.871562 where: bonds (distance) C4'-P energy: -137.412 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -138.532 flat angles P-C4'-P energy: -90.467 tors. eta vs tors. theta energy: -214.716 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2140.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.967747 (E_RNA) where: Base-Base interactions energy: -1452.970 where: short stacking energy: -637.996 Base-Backbone interact. energy: 0.999 local terms energy: -693.997571 where: bonds (distance) C4'-P energy: -111.933 bonds (distance) P-C4' energy: -125.486 flat angles C4'-P-C4' energy: -149.209 flat angles P-C4'-P energy: -108.115 tors. eta vs tors. theta energy: -199.254 Dist. restrs. and SS energy: 5.743 (S_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: 397 Temperature: 1.100000 Total energy: -1939.470476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.470476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.103708 (E_RNA) where: Base-Base interactions energy: -1314.697 where: short stacking energy: -553.422 Base-Backbone interact. energy: -0.446 local terms energy: -627.960826 where: bonds (distance) C4'-P energy: -106.679 bonds (distance) P-C4' energy: -131.484 flat angles C4'-P-C4' energy: -136.093 flat angles P-C4'-P energy: -88.228 tors. eta vs tors. theta energy: -165.477 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1722.552467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.552467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.412194 (E_RNA) where: Base-Base interactions energy: -1124.866 where: short stacking energy: -490.782 Base-Backbone interact. energy: -2.932 local terms energy: -596.614079 where: bonds (distance) C4'-P energy: -118.649 bonds (distance) P-C4' energy: -128.981 flat angles C4'-P-C4' energy: -134.069 flat angles P-C4'-P energy: -82.576 tors. eta vs tors. theta energy: -132.339 Dist. restrs. and SS energy: 1.860 (S_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: 397 Temperature: 1.200000 Total energy: -1568.107166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.107166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.310836 (E_RNA) where: Base-Base interactions energy: -1028.808 where: short stacking energy: -408.919 Base-Backbone interact. energy: -4.879 local terms energy: -538.623378 where: bonds (distance) C4'-P energy: -88.768 bonds (distance) P-C4' energy: -124.516 flat angles C4'-P-C4' energy: -120.316 flat angles P-C4'-P energy: -99.294 tors. eta vs tors. theta energy: -105.729 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1509.694645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.694645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.248246 (E_RNA) where: Base-Base interactions energy: -1001.559 where: short stacking energy: -414.251 Base-Backbone interact. energy: 1.083 local terms energy: -517.771377 where: bonds (distance) C4'-P energy: -99.685 bonds (distance) P-C4' energy: -108.790 flat angles C4'-P-C4' energy: -129.740 flat angles P-C4'-P energy: -74.408 tors. eta vs tors. theta energy: -105.149 Dist. restrs. and SS energy: 8.554 (S_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: 397 Temperature: 1.300000 Total energy: -1334.023280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.023280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.494673 (E_RNA) where: Base-Base interactions energy: -842.790 where: short stacking energy: -355.214 Base-Backbone interact. energy: 3.812 local terms energy: -505.516523 where: bonds (distance) C4'-P energy: -106.795 bonds (distance) P-C4' energy: -121.754 flat angles C4'-P-C4' energy: -128.706 flat angles P-C4'-P energy: -62.301 tors. eta vs tors. theta energy: -85.961 Dist. restrs. and SS energy: 10.471 (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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1306.571671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.571671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.828540 (E_RNA) where: Base-Base interactions energy: -842.008 where: short stacking energy: -357.557 Base-Backbone interact. energy: -0.693 local terms energy: -471.127415 where: bonds (distance) C4'-P energy: -109.898 bonds (distance) P-C4' energy: -98.646 flat angles C4'-P-C4' energy: -118.799 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -85.334 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2440.258671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.258671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.634175 (E_RNA) where: Base-Base interactions energy: -1695.784 where: short stacking energy: -677.416 Base-Backbone interact. energy: -7.860 local terms energy: -741.989635 where: bonds (distance) C4'-P energy: -138.736 bonds (distance) P-C4' energy: -131.395 flat angles C4'-P-C4' energy: -161.699 flat angles P-C4'-P energy: -99.861 tors. eta vs tors. theta energy: -210.299 Dist. restrs. and SS energy: 5.376 (S_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: 398 Temperature: 0.950000 Total energy: -2334.099340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.099340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.452725 (E_RNA) where: Base-Base interactions energy: -1599.050 where: short stacking energy: -673.694 Base-Backbone interact. energy: -3.982 local terms energy: -736.421291 where: bonds (distance) C4'-P energy: -127.125 bonds (distance) P-C4' energy: -135.327 flat angles C4'-P-C4' energy: -150.347 flat angles P-C4'-P energy: -106.325 tors. eta vs tors. theta energy: -217.297 Dist. restrs. and SS energy: 5.353 (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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2228.904217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.904217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.468228 (E_RNA) where: Base-Base interactions energy: -1525.865 where: short stacking energy: -637.844 Base-Backbone interact. energy: -3.141 local terms energy: -706.462004 where: bonds (distance) C4'-P energy: -132.735 bonds (distance) P-C4' energy: -140.735 flat angles C4'-P-C4' energy: -139.057 flat angles P-C4'-P energy: -99.296 tors. eta vs tors. theta energy: -194.639 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2166.353671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.353671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.286610 (E_RNA) where: Base-Base interactions energy: -1479.273 where: short stacking energy: -620.696 Base-Backbone interact. energy: -2.892 local terms energy: -688.122419 where: bonds (distance) C4'-P energy: -128.472 bonds (distance) P-C4' energy: -121.392 flat angles C4'-P-C4' energy: -148.121 flat angles P-C4'-P energy: -106.172 tors. eta vs tors. theta energy: -183.965 Dist. restrs. and SS energy: 3.933 (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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1955.237098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.237098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.548762 (E_RNA) where: Base-Base interactions energy: -1301.157 where: short stacking energy: -530.761 Base-Backbone interact. energy: -2.336 local terms energy: -658.055709 where: bonds (distance) C4'-P energy: -149.764 bonds (distance) P-C4' energy: -111.914 flat angles C4'-P-C4' energy: -139.231 flat angles P-C4'-P energy: -93.966 tors. eta vs tors. theta energy: -163.180 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1699.407102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.407102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.862414 (E_RNA) where: Base-Base interactions energy: -1129.967 where: short stacking energy: -508.553 Base-Backbone interact. energy: 0.693 local terms energy: -572.588121 where: bonds (distance) C4'-P energy: -110.049 bonds (distance) P-C4' energy: -112.146 flat angles C4'-P-C4' energy: -128.482 flat angles P-C4'-P energy: -78.658 tors. eta vs tors. theta energy: -143.253 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1578.676323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.676323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.180473 (E_RNA) where: Base-Base interactions energy: -1015.991 where: short stacking energy: -455.180 Base-Backbone interact. energy: -0.568 local terms energy: -567.621429 where: bonds (distance) C4'-P energy: -125.205 bonds (distance) P-C4' energy: -98.242 flat angles C4'-P-C4' energy: -133.711 flat angles P-C4'-P energy: -94.208 tors. eta vs tors. theta energy: -116.256 Dist. restrs. and SS energy: 5.504 (S_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: -1570.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.557139 (E_RNA) where: Base-Base interactions energy: -1045.600 where: short stacking energy: -412.496 Base-Backbone interact. energy: 2.340 local terms energy: -530.297277 where: bonds (distance) C4'-P energy: -102.934 bonds (distance) P-C4' energy: -120.229 flat angles C4'-P-C4' energy: -133.799 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -102.891 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1307.933973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.933973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.608589 (E_RNA) where: Base-Base interactions energy: -833.722 where: short stacking energy: -374.404 Base-Backbone interact. energy: -1.202 local terms energy: -484.684084 where: bonds (distance) C4'-P energy: -99.661 bonds (distance) P-C4' energy: -98.021 flat angles C4'-P-C4' energy: -128.189 flat angles P-C4'-P energy: -76.466 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: 11.675 (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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1272.743671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.743671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.797221 (E_RNA) where: Base-Base interactions energy: -807.127 where: short stacking energy: -340.529 Base-Backbone interact. energy: 0.610 local terms energy: -484.280251 where: bonds (distance) C4'-P energy: -93.773 bonds (distance) P-C4' energy: -129.511 flat angles C4'-P-C4' energy: -101.978 flat angles P-C4'-P energy: -75.754 tors. eta vs tors. theta energy: -83.265 Dist. restrs. and SS energy: 18.054 (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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2444.409434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.409434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.936330 (E_RNA) where: Base-Base interactions energy: -1694.507 where: short stacking energy: -703.186 Base-Backbone interact. energy: -9.192 local terms energy: -746.237154 where: bonds (distance) C4'-P energy: -134.147 bonds (distance) P-C4' energy: -125.434 flat angles C4'-P-C4' energy: -158.537 flat angles P-C4'-P energy: -105.437 tors. eta vs tors. theta energy: -222.684 Dist. restrs. and SS energy: 5.527 (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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2395.358509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.358509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.632436 (E_RNA) where: Base-Base interactions energy: -1640.691 where: short stacking energy: -719.762 Base-Backbone interact. energy: -4.239 local terms energy: -756.702302 where: bonds (distance) C4'-P energy: -117.143 bonds (distance) P-C4' energy: -137.179 flat angles C4'-P-C4' energy: -167.200 flat angles P-C4'-P energy: -107.080 tors. eta vs tors. theta energy: -228.100 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2241.593677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.593677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.763465 (E_RNA) where: Base-Base interactions energy: -1539.104 where: short stacking energy: -645.409 Base-Backbone interact. energy: -1.749 local terms energy: -706.910083 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -129.624 flat angles C4'-P-C4' energy: -145.657 flat angles P-C4'-P energy: -88.694 tors. eta vs tors. theta energy: -213.628 Dist. restrs. and SS energy: 6.170 (S_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: 399 Temperature: 1.050000 Total energy: -2165.330756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.330756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.754503 (E_RNA) where: Base-Base interactions energy: -1456.446 where: short stacking energy: -625.641 Base-Backbone interact. energy: 0.560 local terms energy: -711.868751 where: bonds (distance) C4'-P energy: -134.466 bonds (distance) P-C4' energy: -134.543 flat angles C4'-P-C4' energy: -139.851 flat angles P-C4'-P energy: -96.217 tors. eta vs tors. theta energy: -206.792 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1974.190950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.190950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.337405 (E_RNA) where: Base-Base interactions energy: -1349.262 where: short stacking energy: -609.585 Base-Backbone interact. energy: -0.892 local terms energy: -627.183258 where: bonds (distance) C4'-P energy: -96.426 bonds (distance) P-C4' energy: -115.430 flat angles C4'-P-C4' energy: -140.812 flat angles P-C4'-P energy: -101.123 tors. eta vs tors. theta energy: -173.393 Dist. restrs. and SS energy: 3.146 (S_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: 399 Temperature: 1.150000 Total energy: -1711.655255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.655255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.799704 (E_RNA) where: Base-Base interactions energy: -1126.580 where: short stacking energy: -488.677 Base-Backbone interact. energy: -1.518 local terms energy: -585.702018 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -143.486 flat angles C4'-P-C4' energy: -121.149 flat angles P-C4'-P energy: -82.630 tors. eta vs tors. theta energy: -128.738 Dist. restrs. and SS energy: 2.144 (S_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: 399 Temperature: 1.200000 Total energy: -1525.074383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.074383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.597227 (E_RNA) where: Base-Base interactions energy: -973.221 where: short stacking energy: -433.871 Base-Backbone interact. energy: -2.045 local terms energy: -563.331937 where: bonds (distance) C4'-P energy: -128.203 bonds (distance) P-C4' energy: -129.193 flat angles C4'-P-C4' energy: -121.440 flat angles P-C4'-P energy: -82.079 tors. eta vs tors. theta energy: -102.417 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1576.866559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.866559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.787328 (E_RNA) where: Base-Base interactions energy: -1054.725 where: short stacking energy: -439.173 Base-Backbone interact. energy: -1.565 local terms energy: -522.496879 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -125.550 flat angles C4'-P-C4' energy: -117.867 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -106.594 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1339.286855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.286855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.438640 (E_RNA) where: Base-Base interactions energy: -848.439 where: short stacking energy: -375.136 Base-Backbone interact. energy: 7.626 local terms energy: -506.625459 where: bonds (distance) C4'-P energy: -101.694 bonds (distance) P-C4' energy: -113.908 flat angles C4'-P-C4' energy: -123.384 flat angles P-C4'-P energy: -80.220 tors. eta vs tors. theta energy: -87.420 Dist. restrs. and SS energy: 8.152 (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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1271.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.695106 (E_RNA) where: Base-Base interactions energy: -816.844 where: short stacking energy: -322.196 Base-Backbone interact. energy: -0.737 local terms energy: -459.113917 where: bonds (distance) C4'-P energy: -114.523 bonds (distance) P-C4' energy: -105.192 flat angles C4'-P-C4' energy: -118.336 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 5.420 (S_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: 400 Temperature: 0.900000 Total energy: -2414.428241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.428241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.699920 (E_RNA) where: Base-Base interactions energy: -1674.738 where: short stacking energy: -673.359 Base-Backbone interact. energy: -8.167 local terms energy: -737.795220 where: bonds (distance) C4'-P energy: -127.329 bonds (distance) P-C4' energy: -137.050 flat angles C4'-P-C4' energy: -149.241 flat angles P-C4'-P energy: -114.276 tors. eta vs tors. theta energy: -209.899 Dist. restrs. and SS energy: 6.272 (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: 400 Temperature: 0.950000 Total energy: -2386.704667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.704667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.939807 (E_RNA) where: Base-Base interactions energy: -1638.183 where: short stacking energy: -712.320 Base-Backbone interact. energy: -4.887 local terms energy: -748.870044 where: bonds (distance) C4'-P energy: -123.870 bonds (distance) P-C4' energy: -135.083 flat angles C4'-P-C4' energy: -155.158 flat angles P-C4'-P energy: -108.951 tors. eta vs tors. theta energy: -225.807 Dist. restrs. and SS energy: 5.235 (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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2211.617088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.617088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.749896 (E_RNA) where: Base-Base interactions energy: -1505.884 where: short stacking energy: -650.585 Base-Backbone interact. energy: -3.206 local terms energy: -708.660214 where: bonds (distance) C4'-P energy: -127.990 bonds (distance) P-C4' energy: -118.727 flat angles C4'-P-C4' energy: -153.957 flat angles P-C4'-P energy: -101.258 tors. eta vs tors. theta energy: -206.727 Dist. restrs. and SS energy: 6.133 (S_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: 400 Temperature: 1.050000 Total energy: -2163.758086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.758086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.308834 (E_RNA) where: Base-Base interactions energy: -1481.637 where: short stacking energy: -626.041 Base-Backbone interact. energy: -1.914 local terms energy: -682.758566 where: bonds (distance) C4'-P energy: -109.732 bonds (distance) P-C4' energy: -129.549 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -99.995 tors. eta vs tors. theta energy: -189.700 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1961.666733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.666733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.038060 (E_RNA) where: Base-Base interactions energy: -1298.856 where: short stacking energy: -545.872 Base-Backbone interact. energy: 1.178 local terms energy: -667.360925 where: bonds (distance) C4'-P energy: -124.873 bonds (distance) P-C4' energy: -142.564 flat angles C4'-P-C4' energy: -142.889 flat angles P-C4'-P energy: -87.074 tors. eta vs tors. theta energy: -169.960 Dist. restrs. and SS energy: 3.371 (S_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: 400 Temperature: 1.150000 Total energy: -1723.044009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.044009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.708686 (E_RNA) where: Base-Base interactions energy: -1127.542 where: short stacking energy: -512.228 Base-Backbone interact. energy: 0.393 local terms energy: -600.560240 where: bonds (distance) C4'-P energy: -107.131 bonds (distance) P-C4' energy: -142.294 flat angles C4'-P-C4' energy: -123.477 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -151.593 Dist. restrs. and SS energy: 4.665 (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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1598.137613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.137613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.202784 (E_RNA) where: Base-Base interactions energy: -1063.702 where: short stacking energy: -440.132 Base-Backbone interact. energy: 2.162 local terms energy: -544.662213 where: bonds (distance) C4'-P energy: -102.598 bonds (distance) P-C4' energy: -119.433 flat angles C4'-P-C4' energy: -133.848 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -112.750 Dist. restrs. and SS energy: 8.065 (S_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: -1522.620343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.620343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.941566 (E_RNA) where: Base-Base interactions energy: -1013.071 where: short stacking energy: -443.248 Base-Backbone interact. energy: -3.034 local terms energy: -511.836305 where: bonds (distance) C4'-P energy: -96.569 bonds (distance) P-C4' energy: -102.854 flat angles C4'-P-C4' energy: -118.286 flat angles P-C4'-P energy: -68.564 tors. eta vs tors. theta energy: -125.563 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1387.764445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.764445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.362835 (E_RNA) where: Base-Base interactions energy: -899.846 where: short stacking energy: -386.232 Base-Backbone interact. energy: 0.066 local terms energy: -492.582928 where: bonds (distance) C4'-P energy: -112.025 bonds (distance) P-C4' energy: -103.206 flat angles C4'-P-C4' energy: -119.849 flat angles P-C4'-P energy: -73.906 tors. eta vs tors. theta energy: -83.597 Dist. restrs. and SS energy: 4.598 (S_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: -1220.178819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.178819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.337316 (E_RNA) where: Base-Base interactions energy: -782.239 where: short stacking energy: -347.463 Base-Backbone interact. energy: -0.939 local terms energy: -451.159280 where: bonds (distance) C4'-P energy: -86.966 bonds (distance) P-C4' energy: -94.594 flat angles C4'-P-C4' energy: -123.225 flat angles P-C4'-P energy: -64.202 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 14.158 (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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2451.991375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.991375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.573692 (E_RNA) where: Base-Base interactions energy: -1703.345 where: short stacking energy: -693.266 Base-Backbone interact. energy: -2.216 local terms energy: -752.012614 where: bonds (distance) C4'-P energy: -142.513 bonds (distance) P-C4' energy: -145.035 flat angles C4'-P-C4' energy: -154.292 flat angles P-C4'-P energy: -89.302 tors. eta vs tors. theta energy: -220.871 Dist. restrs. and SS energy: 5.582 (S_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: 401 Temperature: 0.950000 Total energy: -2357.891297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.891297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.670442 (E_RNA) where: Base-Base interactions energy: -1618.343 where: short stacking energy: -727.064 Base-Backbone interact. energy: -4.524 local terms energy: -740.803082 where: bonds (distance) C4'-P energy: -134.191 bonds (distance) P-C4' energy: -122.661 flat angles C4'-P-C4' energy: -143.652 flat angles P-C4'-P energy: -112.488 tors. eta vs tors. theta energy: -227.811 Dist. restrs. and SS energy: 5.779 (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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2235.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.286631 (E_RNA) where: Base-Base interactions energy: -1528.245 where: short stacking energy: -654.822 Base-Backbone interact. energy: -3.778 local terms energy: -711.264463 where: bonds (distance) C4'-P energy: -124.081 bonds (distance) P-C4' energy: -138.904 flat angles C4'-P-C4' energy: -140.566 flat angles P-C4'-P energy: -104.977 tors. eta vs tors. theta energy: -202.737 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2157.927715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.927715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.102033 (E_RNA) where: Base-Base interactions energy: -1499.258 where: short stacking energy: -640.208 Base-Backbone interact. energy: -2.697 local terms energy: -664.146702 where: bonds (distance) C4'-P energy: -109.895 bonds (distance) P-C4' energy: -119.322 flat angles C4'-P-C4' energy: -140.250 flat angles P-C4'-P energy: -94.619 tors. eta vs tors. theta energy: -200.061 Dist. restrs. and SS energy: 8.174 (S_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: 401 Temperature: 1.100000 Total energy: -1925.311198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.311198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.248115 (E_RNA) where: Base-Base interactions energy: -1273.503 where: short stacking energy: -570.032 Base-Backbone interact. energy: 0.197 local terms energy: -656.942804 where: bonds (distance) C4'-P energy: -122.543 bonds (distance) P-C4' energy: -130.405 flat angles C4'-P-C4' energy: -131.550 flat angles P-C4'-P energy: -89.644 tors. eta vs tors. theta energy: -182.801 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1721.471852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.471852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.529425 (E_RNA) where: Base-Base interactions energy: -1145.431 where: short stacking energy: -486.931 Base-Backbone interact. energy: -1.522 local terms energy: -575.576400 where: bonds (distance) C4'-P energy: -113.209 bonds (distance) P-C4' energy: -127.746 flat angles C4'-P-C4' energy: -126.349 flat angles P-C4'-P energy: -89.029 tors. eta vs tors. theta energy: -119.244 Dist. restrs. and SS energy: 1.058 (S_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: 401 Temperature: 1.200000 Total energy: -1556.279755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.279755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.384355 (E_RNA) where: Base-Base interactions energy: -1013.758 where: short stacking energy: -448.862 Base-Backbone interact. energy: -1.821 local terms energy: -549.804634 where: bonds (distance) C4'-P energy: -114.197 bonds (distance) P-C4' energy: -113.769 flat angles C4'-P-C4' energy: -130.208 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -111.561 Dist. restrs. and SS energy: 9.105 (S_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: -1497.813820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.813820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.261539 (E_RNA) where: Base-Base interactions energy: -1007.102 where: short stacking energy: -410.263 Base-Backbone interact. energy: -4.657 local terms energy: -492.502096 where: bonds (distance) C4'-P energy: -110.793 bonds (distance) P-C4' energy: -108.286 flat angles C4'-P-C4' energy: -108.840 flat angles P-C4'-P energy: -72.207 tors. eta vs tors. theta energy: -92.376 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: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1444.726146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.726146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.104110 (E_RNA) where: Base-Base interactions energy: -974.649 where: short stacking energy: -414.161 Base-Backbone interact. energy: -3.977 local terms energy: -470.478177 where: bonds (distance) C4'-P energy: -93.474 bonds (distance) P-C4' energy: -97.476 flat angles C4'-P-C4' energy: -102.281 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -108.067 Dist. restrs. and SS energy: 4.378 (S_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: -1259.501367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.501367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.461031 (E_RNA) where: Base-Base interactions energy: -766.310 where: short stacking energy: -332.894 Base-Backbone interact. energy: -0.449 local terms energy: -500.701574 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -126.862 flat angles C4'-P-C4' energy: -118.978 flat angles P-C4'-P energy: -70.862 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: 7.960 (S_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: 402 Temperature: 0.900000 Total energy: -2463.590871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.590871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.934366 (E_RNA) where: Base-Base interactions energy: -1728.340 where: short stacking energy: -710.714 Base-Backbone interact. energy: -5.764 local terms energy: -734.829928 where: bonds (distance) C4'-P energy: -130.093 bonds (distance) P-C4' energy: -139.126 flat angles C4'-P-C4' energy: -153.081 flat angles P-C4'-P energy: -102.257 tors. eta vs tors. theta energy: -210.274 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) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2346.358989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.358989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.416558 (E_RNA) where: Base-Base interactions energy: -1572.997 where: short stacking energy: -723.413 Base-Backbone interact. energy: -6.820 local terms energy: -772.599257 where: bonds (distance) C4'-P energy: -135.948 bonds (distance) P-C4' energy: -135.004 flat angles C4'-P-C4' energy: -167.624 flat angles P-C4'-P energy: -116.021 tors. eta vs tors. theta energy: -218.003 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2244.076540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.076540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.803789 (E_RNA) where: Base-Base interactions energy: -1537.565 where: short stacking energy: -654.024 Base-Backbone interact. energy: -3.665 local terms energy: -708.573861 where: bonds (distance) C4'-P energy: -120.348 bonds (distance) P-C4' energy: -131.943 flat angles C4'-P-C4' energy: -145.109 flat angles P-C4'-P energy: -100.039 tors. eta vs tors. theta energy: -211.135 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2119.321540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.321540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.789029 (E_RNA) where: Base-Base interactions energy: -1453.433 where: short stacking energy: -624.017 Base-Backbone interact. energy: -0.619 local terms energy: -671.736821 where: bonds (distance) C4'-P energy: -115.154 bonds (distance) P-C4' energy: -123.941 flat angles C4'-P-C4' energy: -149.208 flat angles P-C4'-P energy: -90.140 tors. eta vs tors. theta energy: -193.293 Dist. restrs. and SS energy: 6.467 (S_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: 402 Temperature: 1.100000 Total energy: -1946.989527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.989527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.108914 (E_RNA) where: Base-Base interactions energy: -1287.822 where: short stacking energy: -516.299 Base-Backbone interact. energy: -5.336 local terms energy: -658.951245 where: bonds (distance) C4'-P energy: -133.875 bonds (distance) P-C4' energy: -128.532 flat angles C4'-P-C4' energy: -134.557 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -175.129 Dist. restrs. and SS energy: 5.119 (S_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: 402 Temperature: 1.150000 Total energy: -1736.814608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.814608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.606195 (E_RNA) where: Base-Base interactions energy: -1171.108 where: short stacking energy: -490.561 Base-Backbone interact. energy: -0.764 local terms energy: -569.733981 where: bonds (distance) C4'-P energy: -96.999 bonds (distance) P-C4' energy: -117.382 flat angles C4'-P-C4' energy: -135.011 flat angles P-C4'-P energy: -87.566 tors. eta vs tors. theta energy: -132.776 Dist. restrs. and SS energy: 4.792 (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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1546.463925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.463925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.767844 (E_RNA) where: Base-Base interactions energy: -1011.865 where: short stacking energy: -447.370 Base-Backbone interact. energy: -1.531 local terms energy: -544.372588 where: bonds (distance) C4'-P energy: -94.993 bonds (distance) P-C4' energy: -136.100 flat angles C4'-P-C4' energy: -129.446 flat angles P-C4'-P energy: -75.084 tors. eta vs tors. theta energy: -108.751 Dist. restrs. and SS energy: 11.304 (S_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: -1483.750157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.750157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.418002 (E_RNA) where: Base-Base interactions energy: -979.789 where: short stacking energy: -387.279 Base-Backbone interact. energy: -0.340 local terms energy: -512.288294 where: bonds (distance) C4'-P energy: -93.689 bonds (distance) P-C4' energy: -121.364 flat angles C4'-P-C4' energy: -130.265 flat angles P-C4'-P energy: -70.886 tors. eta vs tors. theta energy: -96.085 Dist. restrs. and SS energy: 8.668 (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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1388.995658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.995658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.161748 (E_RNA) where: Base-Base interactions energy: -926.982 where: short stacking energy: -378.511 Base-Backbone interact. energy: -2.680 local terms energy: -466.499573 where: bonds (distance) C4'-P energy: -102.537 bonds (distance) P-C4' energy: -108.504 flat angles C4'-P-C4' energy: -100.765 flat angles P-C4'-P energy: -74.806 tors. eta vs tors. theta energy: -79.888 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1345.955867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.955867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.977181 (E_RNA) where: Base-Base interactions energy: -889.340 where: short stacking energy: -366.568 Base-Backbone interact. energy: -1.720 local terms energy: -465.917401 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -106.227 flat angles C4'-P-C4' energy: -109.213 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 11.021 (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: 403 Temperature: 0.900000 Total energy: -2453.865995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.865995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.348683 (E_RNA) where: Base-Base interactions energy: -1692.963 where: short stacking energy: -693.864 Base-Backbone interact. energy: -8.754 local terms energy: -758.631745 where: bonds (distance) C4'-P energy: -132.019 bonds (distance) P-C4' energy: -148.365 flat angles C4'-P-C4' energy: -162.146 flat angles P-C4'-P energy: -100.562 tors. eta vs tors. theta energy: -215.540 Dist. restrs. and SS energy: 6.483 (S_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: -2370.380844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.380844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.681488 (E_RNA) where: Base-Base interactions energy: -1596.069 where: short stacking energy: -703.032 Base-Backbone interact. energy: -6.084 local terms energy: -773.527565 where: bonds (distance) C4'-P energy: -141.220 bonds (distance) P-C4' energy: -143.130 flat angles C4'-P-C4' energy: -160.164 flat angles P-C4'-P energy: -107.816 tors. eta vs tors. theta energy: -221.198 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2203.363078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.363078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.112895 (E_RNA) where: Base-Base interactions energy: -1489.646 where: short stacking energy: -619.524 Base-Backbone interact. energy: -4.388 local terms energy: -715.079174 where: bonds (distance) C4'-P energy: -136.194 bonds (distance) P-C4' energy: -135.216 flat angles C4'-P-C4' energy: -156.807 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -192.606 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2117.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.859807 (E_RNA) where: Base-Base interactions energy: -1448.637 where: short stacking energy: -617.863 Base-Backbone interact. energy: -3.060 local terms energy: -669.162414 where: bonds (distance) C4'-P energy: -131.748 bonds (distance) P-C4' energy: -130.679 flat angles C4'-P-C4' energy: -156.243 flat angles P-C4'-P energy: -72.931 tors. eta vs tors. theta energy: -177.561 Dist. restrs. and SS energy: 3.027 (S_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: 403 Temperature: 1.100000 Total energy: -2004.326414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.326414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.515070 (E_RNA) where: Base-Base interactions energy: -1343.959 where: short stacking energy: -593.552 Base-Backbone interact. energy: -0.802 local terms energy: -665.754001 where: bonds (distance) C4'-P energy: -117.155 bonds (distance) P-C4' energy: -133.074 flat angles C4'-P-C4' energy: -135.551 flat angles P-C4'-P energy: -100.707 tors. eta vs tors. theta energy: -179.266 Dist. restrs. and SS energy: 6.189 (S_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: 403 Temperature: 1.150000 Total energy: -1779.345276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.683497 (E_RNA) where: Base-Base interactions energy: -1185.410 where: short stacking energy: -509.724 Base-Backbone interact. energy: -2.689 local terms energy: -593.584145 where: bonds (distance) C4'-P energy: -115.067 bonds (distance) P-C4' energy: -118.588 flat angles C4'-P-C4' energy: -130.569 flat angles P-C4'-P energy: -84.934 tors. eta vs tors. theta energy: -144.426 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1544.921067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.921067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.309529 (E_RNA) where: Base-Base interactions energy: -1003.233 where: short stacking energy: -447.584 Base-Backbone interact. energy: -0.724 local terms energy: -562.352498 where: bonds (distance) C4'-P energy: -117.445 bonds (distance) P-C4' energy: -113.605 flat angles C4'-P-C4' energy: -132.129 flat angles P-C4'-P energy: -85.306 tors. eta vs tors. theta energy: -113.868 Dist. restrs. and SS energy: 21.388 (S_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: -1559.608124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.608124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.008573 (E_RNA) where: Base-Base interactions energy: -1041.444 where: short stacking energy: -439.554 Base-Backbone interact. energy: -3.433 local terms energy: -518.131344 where: bonds (distance) C4'-P energy: -104.956 bonds (distance) P-C4' energy: -124.672 flat angles C4'-P-C4' energy: -113.848 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -106.762 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1399.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.485089 (E_RNA) where: Base-Base interactions energy: -898.298 where: short stacking energy: -393.471 Base-Backbone interact. energy: -1.185 local terms energy: -511.001646 where: bonds (distance) C4'-P energy: -113.967 bonds (distance) P-C4' energy: -105.993 flat angles C4'-P-C4' energy: -110.459 flat angles P-C4'-P energy: -82.020 tors. eta vs tors. theta energy: -98.563 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1345.261362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.261362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.784084 (E_RNA) where: Base-Base interactions energy: -889.027 where: short stacking energy: -390.078 Base-Backbone interact. energy: 8.058 local terms energy: -476.815718 where: bonds (distance) C4'-P energy: -92.009 bonds (distance) P-C4' energy: -104.581 flat angles C4'-P-C4' energy: -123.240 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: 12.523 (S_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: 404 Temperature: 0.900000 Total energy: -2486.411766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.411766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.601546 (E_RNA) where: Base-Base interactions energy: -1705.356 where: short stacking energy: -697.629 Base-Backbone interact. energy: -7.326 local terms energy: -779.920500 where: bonds (distance) C4'-P energy: -138.439 bonds (distance) P-C4' energy: -148.610 flat angles C4'-P-C4' energy: -167.650 flat angles P-C4'-P energy: -106.532 tors. eta vs tors. theta energy: -218.689 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: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2397.226410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.226410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.577526 (E_RNA) where: Base-Base interactions energy: -1632.726 where: short stacking energy: -707.177 Base-Backbone interact. energy: -5.066 local terms energy: -763.785240 where: bonds (distance) C4'-P energy: -132.147 bonds (distance) P-C4' energy: -136.899 flat angles C4'-P-C4' energy: -164.007 flat angles P-C4'-P energy: -104.220 tors. eta vs tors. theta energy: -226.512 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2216.672160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.672160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.127924 (E_RNA) where: Base-Base interactions energy: -1547.305 where: short stacking energy: -622.027 Base-Backbone interact. energy: -2.669 local terms energy: -673.153821 where: bonds (distance) C4'-P energy: -115.054 bonds (distance) P-C4' energy: -123.591 flat angles C4'-P-C4' energy: -149.778 flat angles P-C4'-P energy: -97.438 tors. eta vs tors. theta energy: -187.294 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2136.957148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.957148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.845570 (E_RNA) where: Base-Base interactions energy: -1456.727 where: short stacking energy: -622.831 Base-Backbone interact. energy: -1.587 local terms energy: -683.531000 where: bonds (distance) C4'-P energy: -120.624 bonds (distance) P-C4' energy: -131.498 flat angles C4'-P-C4' energy: -142.604 flat angles P-C4'-P energy: -103.709 tors. eta vs tors. theta energy: -185.096 Dist. restrs. and SS energy: 4.888 (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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1993.592472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.592472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.462279 (E_RNA) where: Base-Base interactions energy: -1346.637 where: short stacking energy: -597.307 Base-Backbone interact. energy: -1.245 local terms energy: -656.580557 where: bonds (distance) C4'-P energy: -105.764 bonds (distance) P-C4' energy: -117.495 flat angles C4'-P-C4' energy: -143.018 flat angles P-C4'-P energy: -92.509 tors. eta vs tors. theta energy: -197.795 Dist. restrs. and SS energy: 10.870 (S_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: 404 Temperature: 1.150000 Total energy: -1743.959916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.959916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.061807 (E_RNA) where: Base-Base interactions energy: -1148.644 where: short stacking energy: -528.488 Base-Backbone interact. energy: -1.031 local terms energy: -598.385818 where: bonds (distance) C4'-P energy: -110.484 bonds (distance) P-C4' energy: -123.918 flat angles C4'-P-C4' energy: -127.179 flat angles P-C4'-P energy: -92.679 tors. eta vs tors. theta energy: -144.125 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1615.061637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.061637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.344085 (E_RNA) where: Base-Base interactions energy: -1079.053 where: short stacking energy: -439.525 Base-Backbone interact. energy: -1.967 local terms energy: -537.323997 where: bonds (distance) C4'-P energy: -116.047 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -123.098 flat angles P-C4'-P energy: -61.539 tors. eta vs tors. theta energy: -111.594 Dist. restrs. and SS energy: 3.282 (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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1514.954939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.954939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.182763 (E_RNA) where: Base-Base interactions energy: -1004.478 where: short stacking energy: -405.602 Base-Backbone interact. energy: -3.651 local terms energy: -520.054000 where: bonds (distance) C4'-P energy: -103.350 bonds (distance) P-C4' energy: -128.892 flat angles C4'-P-C4' energy: -116.482 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: 13.228 (S_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: -1388.027137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.027137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.369180 (E_RNA) where: Base-Base interactions energy: -912.713 where: short stacking energy: -394.981 Base-Backbone interact. energy: 2.259 local terms energy: -488.914826 where: bonds (distance) C4'-P energy: -124.984 bonds (distance) P-C4' energy: -98.619 flat angles C4'-P-C4' energy: -105.601 flat angles P-C4'-P energy: -68.843 tors. eta vs tors. theta energy: -90.868 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1279.559136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.989709 (E_RNA) where: Base-Base interactions energy: -854.368 where: short stacking energy: -368.159 Base-Backbone interact. energy: -0.576 local terms energy: -447.046241 where: bonds (distance) C4'-P energy: -101.551 bonds (distance) P-C4' energy: -93.095 flat angles C4'-P-C4' energy: -128.142 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -70.518 Dist. restrs. and SS energy: 22.431 (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: 405 Temperature: 0.900000 Total energy: -2434.239867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.239867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.453686 (E_RNA) where: Base-Base interactions energy: -1703.941 where: short stacking energy: -690.926 Base-Backbone interact. energy: -6.657 local terms energy: -727.855390 where: bonds (distance) C4'-P energy: -136.500 bonds (distance) P-C4' energy: -126.345 flat angles C4'-P-C4' energy: -159.162 flat angles P-C4'-P energy: -97.608 tors. eta vs tors. theta energy: -208.240 Dist. restrs. and SS energy: 4.214 (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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2353.265708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.265708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.934273 (E_RNA) where: Base-Base interactions energy: -1601.218 where: short stacking energy: -692.507 Base-Backbone interact. energy: -3.655 local terms energy: -756.060868 where: bonds (distance) C4'-P energy: -137.167 bonds (distance) P-C4' energy: -132.506 flat angles C4'-P-C4' energy: -163.999 flat angles P-C4'-P energy: -102.055 tors. eta vs tors. theta energy: -220.333 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2242.226248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.226248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.010930 (E_RNA) where: Base-Base interactions energy: -1556.155 where: short stacking energy: -660.846 Base-Backbone interact. energy: -5.844 local terms energy: -687.011802 where: bonds (distance) C4'-P energy: -134.177 bonds (distance) P-C4' energy: -113.487 flat angles C4'-P-C4' energy: -144.573 flat angles P-C4'-P energy: -91.599 tors. eta vs tors. theta energy: -203.176 Dist. restrs. and SS energy: 6.785 (S_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: 405 Temperature: 1.050000 Total energy: -2114.998680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.998680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.888425 (E_RNA) where: Base-Base interactions energy: -1456.309 where: short stacking energy: -606.571 Base-Backbone interact. energy: -1.571 local terms energy: -661.008343 where: bonds (distance) C4'-P energy: -124.727 bonds (distance) P-C4' energy: -125.740 flat angles C4'-P-C4' energy: -146.543 flat angles P-C4'-P energy: -95.126 tors. eta vs tors. theta energy: -168.873 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1999.341257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.341257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.616064 (E_RNA) where: Base-Base interactions energy: -1382.586 where: short stacking energy: -612.232 Base-Backbone interact. energy: -2.002 local terms energy: -629.028086 where: bonds (distance) C4'-P energy: -100.018 bonds (distance) P-C4' energy: -123.611 flat angles C4'-P-C4' energy: -141.763 flat angles P-C4'-P energy: -80.372 tors. eta vs tors. theta energy: -183.264 Dist. restrs. and SS energy: 14.275 (S_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: 405 Temperature: 1.150000 Total energy: -1761.701360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.701360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.726544 (E_RNA) where: Base-Base interactions energy: -1154.359 where: short stacking energy: -510.430 Base-Backbone interact. energy: 0.417 local terms energy: -611.784582 where: bonds (distance) C4'-P energy: -125.022 bonds (distance) P-C4' energy: -119.625 flat angles C4'-P-C4' energy: -134.680 flat angles P-C4'-P energy: -95.327 tors. eta vs tors. theta energy: -137.132 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1600.812908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.829321 (E_RNA) where: Base-Base interactions energy: -1064.329 where: short stacking energy: -447.526 Base-Backbone interact. energy: 0.848 local terms energy: -541.348663 where: bonds (distance) C4'-P energy: -111.583 bonds (distance) P-C4' energy: -117.041 flat angles C4'-P-C4' energy: -125.653 flat angles P-C4'-P energy: -79.006 tors. eta vs tors. theta energy: -108.065 Dist. restrs. and SS energy: 4.016 (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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1393.164256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.164256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.075081 (E_RNA) where: Base-Base interactions energy: -924.169 where: short stacking energy: -393.687 Base-Backbone interact. energy: 1.833 local terms energy: -473.738623 where: bonds (distance) C4'-P energy: -86.798 bonds (distance) P-C4' energy: -110.417 flat angles C4'-P-C4' energy: -130.426 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -91.330 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: 405 Temperature: 1.300000 Total energy: -1371.445445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.445445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.595484 (E_RNA) where: Base-Base interactions energy: -864.788 where: short stacking energy: -392.858 Base-Backbone interact. energy: -1.256 local terms energy: -522.552086 where: bonds (distance) C4'-P energy: -101.097 bonds (distance) P-C4' energy: -127.357 flat angles C4'-P-C4' energy: -125.318 flat angles P-C4'-P energy: -75.054 tors. eta vs tors. theta energy: -93.725 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1292.565133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.565133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.932594 (E_RNA) where: Base-Base interactions energy: -837.442 where: short stacking energy: -348.574 Base-Backbone interact. energy: -5.396 local terms energy: -462.094703 where: bonds (distance) C4'-P energy: -98.061 bonds (distance) P-C4' energy: -112.229 flat angles C4'-P-C4' energy: -112.521 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -75.532 Dist. restrs. and SS energy: 12.367 (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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2475.112593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.112593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.812875 (E_RNA) where: Base-Base interactions energy: -1736.515 where: short stacking energy: -700.911 Base-Backbone interact. energy: -8.243 local terms energy: -736.054214 where: bonds (distance) C4'-P energy: -130.304 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -143.946 flat angles P-C4'-P energy: -108.988 tors. eta vs tors. theta energy: -223.296 Dist. restrs. and SS energy: 5.700 (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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2353.614735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.614735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.349336 (E_RNA) where: Base-Base interactions energy: -1604.821 where: short stacking energy: -698.244 Base-Backbone interact. energy: -2.204 local terms energy: -755.324265 where: bonds (distance) C4'-P energy: -123.037 bonds (distance) P-C4' energy: -142.032 flat angles C4'-P-C4' energy: -155.336 flat angles P-C4'-P energy: -106.161 tors. eta vs tors. theta energy: -228.759 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2222.874571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.874571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.969513 (E_RNA) where: Base-Base interactions energy: -1508.806 where: short stacking energy: -637.318 Base-Backbone interact. energy: 3.645 local terms energy: -724.808429 where: bonds (distance) C4'-P energy: -133.462 bonds (distance) P-C4' energy: -137.768 flat angles C4'-P-C4' energy: -157.524 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -193.523 Dist. restrs. and SS energy: 7.095 (S_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: 406 Temperature: 1.050000 Total energy: -2118.727254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.727254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.746124 (E_RNA) where: Base-Base interactions energy: -1448.221 where: short stacking energy: -607.830 Base-Backbone interact. energy: -2.545 local terms energy: -671.980375 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -127.687 flat angles C4'-P-C4' energy: -141.006 flat angles P-C4'-P energy: -93.814 tors. eta vs tors. theta energy: -185.308 Dist. restrs. and SS energy: 4.019 (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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1987.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.599714 (E_RNA) where: Base-Base interactions energy: -1340.249 where: short stacking energy: -581.509 Base-Backbone interact. energy: -2.231 local terms energy: -654.119612 where: bonds (distance) C4'-P energy: -118.532 bonds (distance) P-C4' energy: -129.630 flat angles C4'-P-C4' energy: -149.903 flat angles P-C4'-P energy: -84.559 tors. eta vs tors. theta energy: -171.496 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1709.505743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.505743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.026707 (E_RNA) where: Base-Base interactions energy: -1133.075 where: short stacking energy: -486.436 Base-Backbone interact. energy: 0.907 local terms energy: -581.858464 where: bonds (distance) C4'-P energy: -122.498 bonds (distance) P-C4' energy: -111.914 flat angles C4'-P-C4' energy: -133.094 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -124.776 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1605.456055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.428631 (E_RNA) where: Base-Base interactions energy: -1027.441 where: short stacking energy: -448.948 Base-Backbone interact. energy: -1.732 local terms energy: -580.255927 where: bonds (distance) C4'-P energy: -130.501 bonds (distance) P-C4' energy: -126.281 flat angles C4'-P-C4' energy: -137.269 flat angles P-C4'-P energy: -76.460 tors. eta vs tors. theta energy: -109.745 Dist. restrs. and SS energy: 3.973 (S_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: 406 Temperature: 1.250000 Total energy: -1487.312452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.312452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.732188 (E_RNA) where: Base-Base interactions energy: -963.027 where: short stacking energy: -419.779 Base-Backbone interact. energy: -2.312 local terms energy: -529.392980 where: bonds (distance) C4'-P energy: -98.648 bonds (distance) P-C4' energy: -122.401 flat angles C4'-P-C4' energy: -116.145 flat angles P-C4'-P energy: -88.151 tors. eta vs tors. theta energy: -104.048 Dist. restrs. and SS energy: 7.420 (S_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: 406 Temperature: 1.300000 Total energy: -1333.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.275332 (E_RNA) where: Base-Base interactions energy: -871.673 where: short stacking energy: -387.783 Base-Backbone interact. energy: 0.762 local terms energy: -484.364998 where: bonds (distance) C4'-P energy: -104.284 bonds (distance) P-C4' energy: -121.714 flat angles C4'-P-C4' energy: -125.860 flat angles P-C4'-P energy: -57.570 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: 21.401 (S_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: -1297.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.496608 (E_RNA) where: Base-Base interactions energy: -860.118 where: short stacking energy: -368.407 Base-Backbone interact. energy: -2.946 local terms energy: -444.432771 where: bonds (distance) C4'-P energy: -101.318 bonds (distance) P-C4' energy: -92.182 flat angles C4'-P-C4' energy: -106.144 flat angles P-C4'-P energy: -58.322 tors. eta vs tors. theta energy: -86.468 Dist. restrs. and SS energy: 10.013 (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: 407 Temperature: 0.900000 Total energy: -2468.108764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.108764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.119325 (E_RNA) where: Base-Base interactions energy: -1695.768 where: short stacking energy: -706.403 Base-Backbone interact. energy: -7.222 local terms energy: -770.129366 where: bonds (distance) C4'-P energy: -126.681 bonds (distance) P-C4' energy: -148.359 flat angles C4'-P-C4' energy: -164.100 flat angles P-C4'-P energy: -109.739 tors. eta vs tors. theta energy: -221.251 Dist. restrs. and SS energy: 5.011 (S_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: -2373.296694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.296694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.206012 (E_RNA) where: Base-Base interactions energy: -1607.582 where: short stacking energy: -690.099 Base-Backbone interact. energy: -1.491 local terms energy: -772.132851 where: bonds (distance) C4'-P energy: -146.957 bonds (distance) P-C4' energy: -140.564 flat angles C4'-P-C4' energy: -159.208 flat angles P-C4'-P energy: -107.499 tors. eta vs tors. theta energy: -217.906 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2239.474831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.876263 (E_RNA) where: Base-Base interactions energy: -1562.231 where: short stacking energy: -645.333 Base-Backbone interact. energy: -0.693 local terms energy: -681.951526 where: bonds (distance) C4'-P energy: -124.360 bonds (distance) P-C4' energy: -131.615 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -84.288 tors. eta vs tors. theta energy: -200.459 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2115.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.676793 (E_RNA) where: Base-Base interactions energy: -1458.077 where: short stacking energy: -596.076 Base-Backbone interact. energy: -4.712 local terms energy: -656.887896 where: bonds (distance) C4'-P energy: -122.051 bonds (distance) P-C4' energy: -117.874 flat angles C4'-P-C4' energy: -146.979 flat angles P-C4'-P energy: -94.875 tors. eta vs tors. theta energy: -175.109 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2007.242909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.242909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.799808 (E_RNA) where: Base-Base interactions energy: -1324.457 where: short stacking energy: -564.195 Base-Backbone interact. energy: -0.190 local terms energy: -694.153007 where: bonds (distance) C4'-P energy: -125.419 bonds (distance) P-C4' energy: -141.171 flat angles C4'-P-C4' energy: -152.583 flat angles P-C4'-P energy: -102.677 tors. eta vs tors. theta energy: -172.303 Dist. restrs. and SS energy: 11.557 (S_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: 407 Temperature: 1.150000 Total energy: -1750.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.565455 (E_RNA) where: Base-Base interactions energy: -1147.607 where: short stacking energy: -504.146 Base-Backbone interact. energy: -2.194 local terms energy: -602.764089 where: bonds (distance) C4'-P energy: -127.553 bonds (distance) P-C4' energy: -136.098 flat angles C4'-P-C4' energy: -126.265 flat angles P-C4'-P energy: -76.498 tors. eta vs tors. theta energy: -136.350 Dist. restrs. and SS energy: 2.163 (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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1650.413186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.413186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.584287 (E_RNA) where: Base-Base interactions energy: -1104.024 where: short stacking energy: -461.145 Base-Backbone interact. energy: 3.331 local terms energy: -552.891973 where: bonds (distance) C4'-P energy: -123.176 bonds (distance) P-C4' energy: -119.758 flat angles C4'-P-C4' energy: -116.039 flat angles P-C4'-P energy: -82.490 tors. eta vs tors. theta energy: -111.429 Dist. restrs. and SS energy: 3.171 (S_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: 407 Temperature: 1.250000 Total energy: -1519.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.339470 (E_RNA) where: Base-Base interactions energy: -1019.126 where: short stacking energy: -452.895 Base-Backbone interact. energy: -2.095 local terms energy: -505.118554 where: bonds (distance) C4'-P energy: -109.993 bonds (distance) P-C4' energy: -108.271 flat angles C4'-P-C4' energy: -120.336 flat angles P-C4'-P energy: -63.259 tors. eta vs tors. theta energy: -103.259 Dist. restrs. and SS energy: 7.141 (S_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: 407 Temperature: 1.300000 Total energy: -1389.747817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.747817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.708744 (E_RNA) where: Base-Base interactions energy: -868.538 where: short stacking energy: -396.448 Base-Backbone interact. energy: -2.686 local terms energy: -526.484618 where: bonds (distance) C4'-P energy: -125.427 bonds (distance) P-C4' energy: -118.452 flat angles C4'-P-C4' energy: -109.441 flat angles P-C4'-P energy: -73.432 tors. eta vs tors. theta energy: -99.731 Dist. restrs. and SS energy: 7.961 (S_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: -1302.456083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.456083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.858033 (E_RNA) where: Base-Base interactions energy: -870.960 where: short stacking energy: -356.522 Base-Backbone interact. energy: -3.107 local terms energy: -439.791649 where: bonds (distance) C4'-P energy: -106.346 bonds (distance) P-C4' energy: -93.537 flat angles C4'-P-C4' energy: -97.172 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 11.402 (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: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2452.886217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.886217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.528029 (E_RNA) where: Base-Base interactions energy: -1708.229 where: short stacking energy: -705.754 Base-Backbone interact. energy: -4.093 local terms energy: -746.205970 where: bonds (distance) C4'-P energy: -121.385 bonds (distance) P-C4' energy: -146.414 flat angles C4'-P-C4' energy: -154.377 flat angles P-C4'-P energy: -111.429 tors. eta vs tors. theta energy: -212.601 Dist. restrs. and SS energy: 5.642 (S_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: -2379.628212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.628212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.001373 (E_RNA) where: Base-Base interactions energy: -1614.628 where: short stacking energy: -686.202 Base-Backbone interact. energy: -6.219 local terms energy: -763.153487 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -129.289 flat angles C4'-P-C4' energy: -164.949 flat angles P-C4'-P energy: -110.128 tors. eta vs tors. theta energy: -225.451 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2254.679175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.679175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.356594 (E_RNA) where: Base-Base interactions energy: -1560.843 where: short stacking energy: -636.989 Base-Backbone interact. energy: -8.274 local terms energy: -691.239902 where: bonds (distance) C4'-P energy: -120.182 bonds (distance) P-C4' energy: -120.690 flat angles C4'-P-C4' energy: -147.908 flat angles P-C4'-P energy: -92.006 tors. eta vs tors. theta energy: -210.454 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: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2104.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.255972 (E_RNA) where: Base-Base interactions energy: -1421.114 where: short stacking energy: -607.700 Base-Backbone interact. energy: -3.977 local terms energy: -683.164750 where: bonds (distance) C4'-P energy: -145.476 bonds (distance) P-C4' energy: -111.755 flat angles C4'-P-C4' energy: -144.954 flat angles P-C4'-P energy: -97.478 tors. eta vs tors. theta energy: -183.502 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1966.243819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.243819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.813089 (E_RNA) where: Base-Base interactions energy: -1332.178 where: short stacking energy: -555.478 Base-Backbone interact. energy: -1.690 local terms energy: -644.945026 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -126.100 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -82.797 tors. eta vs tors. theta energy: -169.461 Dist. restrs. and SS energy: 12.569 (S_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: 408 Temperature: 1.150000 Total energy: -1723.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.344730 (E_RNA) where: Base-Base interactions energy: -1131.519 where: short stacking energy: -488.129 Base-Backbone interact. energy: 2.561 local terms energy: -596.386091 where: bonds (distance) C4'-P energy: -118.870 bonds (distance) P-C4' energy: -128.421 flat angles C4'-P-C4' energy: -137.057 flat angles P-C4'-P energy: -76.826 tors. eta vs tors. theta energy: -135.212 Dist. restrs. and SS energy: 1.986 (S_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: 408 Temperature: 1.200000 Total energy: -1683.529236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.529236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.667709 (E_RNA) where: Base-Base interactions energy: -1109.034 where: short stacking energy: -496.454 Base-Backbone interact. energy: -0.051 local terms energy: -577.582867 where: bonds (distance) C4'-P energy: -114.605 bonds (distance) P-C4' energy: -115.311 flat angles C4'-P-C4' energy: -128.815 flat angles P-C4'-P energy: -77.338 tors. eta vs tors. theta energy: -141.513 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1494.336878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.243007 (E_RNA) where: Base-Base interactions energy: -980.977 where: short stacking energy: -429.498 Base-Backbone interact. energy: -4.411 local terms energy: -514.855012 where: bonds (distance) C4'-P energy: -112.673 bonds (distance) P-C4' energy: -108.503 flat angles C4'-P-C4' energy: -112.705 flat angles P-C4'-P energy: -77.966 tors. eta vs tors. theta energy: -103.009 Dist. restrs. and SS energy: 5.906 (S_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: 408 Temperature: 1.300000 Total energy: -1407.721823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.721823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.659293 (E_RNA) where: Base-Base interactions energy: -868.549 where: short stacking energy: -401.326 Base-Backbone interact. energy: -0.071 local terms energy: -549.038689 where: bonds (distance) C4'-P energy: -128.415 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -144.006 flat angles P-C4'-P energy: -80.556 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: 9.937 (S_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: -1365.635811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.635811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.770948 (E_RNA) where: Base-Base interactions energy: -911.918 where: short stacking energy: -371.293 Base-Backbone interact. energy: 0.796 local terms energy: -458.649761 where: bonds (distance) C4'-P energy: -105.940 bonds (distance) P-C4' energy: -104.071 flat angles C4'-P-C4' energy: -104.622 flat angles P-C4'-P energy: -63.282 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 4.135 (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: 409 Temperature: 0.900000 Total energy: -2471.394046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.394046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.356409 (E_RNA) where: Base-Base interactions energy: -1729.543 where: short stacking energy: -716.798 Base-Backbone interact. energy: -2.979 local terms energy: -742.834666 where: bonds (distance) C4'-P energy: -121.906 bonds (distance) P-C4' energy: -139.553 flat angles C4'-P-C4' energy: -150.291 flat angles P-C4'-P energy: -110.145 tors. eta vs tors. theta energy: -220.939 Dist. restrs. and SS energy: 3.962 (S_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: 409 Temperature: 0.950000 Total energy: -2376.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.787466 (E_RNA) where: Base-Base interactions energy: -1626.275 where: short stacking energy: -695.837 Base-Backbone interact. energy: -2.837 local terms energy: -753.675141 where: bonds (distance) C4'-P energy: -123.535 bonds (distance) P-C4' energy: -138.363 flat angles C4'-P-C4' energy: -164.258 flat angles P-C4'-P energy: -107.531 tors. eta vs tors. theta energy: -219.987 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2236.949998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.949998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.288681 (E_RNA) where: Base-Base interactions energy: -1517.386 where: short stacking energy: -643.407 Base-Backbone interact. energy: -5.371 local terms energy: -720.531390 where: bonds (distance) C4'-P energy: -132.029 bonds (distance) P-C4' energy: -132.699 flat angles C4'-P-C4' energy: -156.305 flat angles P-C4'-P energy: -100.426 tors. eta vs tors. theta energy: -199.072 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2112.509222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.509222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.476912 (E_RNA) where: Base-Base interactions energy: -1413.759 where: short stacking energy: -608.887 Base-Backbone interact. energy: -3.002 local terms energy: -699.716296 where: bonds (distance) C4'-P energy: -153.614 bonds (distance) P-C4' energy: -119.139 flat angles C4'-P-C4' energy: -144.827 flat angles P-C4'-P energy: -93.580 tors. eta vs tors. theta energy: -188.556 Dist. restrs. and SS energy: 3.968 (S_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: 409 Temperature: 1.100000 Total energy: -1981.510081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.510081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.208619 (E_RNA) where: Base-Base interactions energy: -1351.972 where: short stacking energy: -591.999 Base-Backbone interact. energy: -3.582 local terms energy: -633.653803 where: bonds (distance) C4'-P energy: -113.171 bonds (distance) P-C4' energy: -143.969 flat angles C4'-P-C4' energy: -130.162 flat angles P-C4'-P energy: -88.436 tors. eta vs tors. theta energy: -157.916 Dist. restrs. and SS energy: 7.699 (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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1749.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.530905 (E_RNA) where: Base-Base interactions energy: -1144.086 where: short stacking energy: -501.872 Base-Backbone interact. energy: 6.374 local terms energy: -612.819330 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -137.770 flat angles C4'-P-C4' energy: -139.072 flat angles P-C4'-P energy: -83.549 tors. eta vs tors. theta energy: -144.830 Dist. restrs. and SS energy: 1.102 (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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1615.404174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.404174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.626105 (E_RNA) where: Base-Base interactions energy: -1043.229 where: short stacking energy: -439.705 Base-Backbone interact. energy: 0.265 local terms energy: -574.662363 where: bonds (distance) C4'-P energy: -114.316 bonds (distance) P-C4' energy: -113.670 flat angles C4'-P-C4' energy: -140.319 flat angles P-C4'-P energy: -71.507 tors. eta vs tors. theta energy: -134.850 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1497.127285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.127285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.677354 (E_RNA) where: Base-Base interactions energy: -1009.556 where: short stacking energy: -438.328 Base-Backbone interact. energy: 0.854 local terms energy: -493.975900 where: bonds (distance) C4'-P energy: -85.930 bonds (distance) P-C4' energy: -93.191 flat angles C4'-P-C4' energy: -121.741 flat angles P-C4'-P energy: -78.098 tors. eta vs tors. theta energy: -115.015 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1395.541376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.541376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.179989 (E_RNA) where: Base-Base interactions energy: -905.080 where: short stacking energy: -387.904 Base-Backbone interact. energy: -0.035 local terms energy: -500.064629 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -106.182 flat angles C4'-P-C4' energy: -117.540 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -102.860 Dist. restrs. and SS energy: 9.639 (S_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: -1318.412346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.412346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.755675 (E_RNA) where: Base-Base interactions energy: -843.432 where: short stacking energy: -343.165 Base-Backbone interact. energy: -3.759 local terms energy: -482.565096 where: bonds (distance) C4'-P energy: -127.384 bonds (distance) P-C4' energy: -105.298 flat angles C4'-P-C4' energy: -106.412 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 11.343 (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: 410 Temperature: 0.900000 Total energy: -2471.100453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.100453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.613687 (E_RNA) where: Base-Base interactions energy: -1728.432 where: short stacking energy: -706.280 Base-Backbone interact. energy: -9.151 local terms energy: -739.030493 where: bonds (distance) C4'-P energy: -131.301 bonds (distance) P-C4' energy: -122.863 flat angles C4'-P-C4' energy: -159.429 flat angles P-C4'-P energy: -101.774 tors. eta vs tors. theta energy: -223.664 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: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2409.582575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.582575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.424149 (E_RNA) where: Base-Base interactions energy: -1636.748 where: short stacking energy: -695.255 Base-Backbone interact. energy: -3.606 local terms energy: -775.070328 where: bonds (distance) C4'-P energy: -148.534 bonds (distance) P-C4' energy: -135.496 flat angles C4'-P-C4' energy: -161.067 flat angles P-C4'-P energy: -106.623 tors. eta vs tors. theta energy: -223.350 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2258.757529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.757529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.001972 (E_RNA) where: Base-Base interactions energy: -1558.878 where: short stacking energy: -670.565 Base-Backbone interact. energy: -4.552 local terms energy: -701.572065 where: bonds (distance) C4'-P energy: -121.763 bonds (distance) P-C4' energy: -127.153 flat angles C4'-P-C4' energy: -159.117 flat angles P-C4'-P energy: -94.203 tors. eta vs tors. theta energy: -199.336 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2107.144761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.144761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.430576 (E_RNA) where: Base-Base interactions energy: -1424.342 where: short stacking energy: -604.532 Base-Backbone interact. energy: -2.904 local terms energy: -686.184318 where: bonds (distance) C4'-P energy: -131.039 bonds (distance) P-C4' energy: -155.322 flat angles C4'-P-C4' energy: -134.327 flat angles P-C4'-P energy: -86.771 tors. eta vs tors. theta energy: -178.725 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1959.996161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.996161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.260661 (E_RNA) where: Base-Base interactions energy: -1300.026 where: short stacking energy: -554.237 Base-Backbone interact. energy: -5.121 local terms energy: -660.114378 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -129.239 flat angles C4'-P-C4' energy: -140.818 flat angles P-C4'-P energy: -108.524 tors. eta vs tors. theta energy: -166.193 Dist. restrs. and SS energy: 5.264 (S_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: 410 Temperature: 1.150000 Total energy: -1745.743345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.743345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.012392 (E_RNA) where: Base-Base interactions energy: -1141.249 where: short stacking energy: -500.525 Base-Backbone interact. energy: -2.439 local terms energy: -604.324159 where: bonds (distance) C4'-P energy: -110.796 bonds (distance) P-C4' energy: -136.631 flat angles C4'-P-C4' energy: -128.253 flat angles P-C4'-P energy: -83.590 tors. eta vs tors. theta energy: -145.054 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1611.055957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.055957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.507521 (E_RNA) where: Base-Base interactions energy: -1078.513 where: short stacking energy: -489.063 Base-Backbone interact. energy: -0.593 local terms energy: -535.401947 where: bonds (distance) C4'-P energy: -114.813 bonds (distance) P-C4' energy: -101.867 flat angles C4'-P-C4' energy: -122.225 flat angles P-C4'-P energy: -76.191 tors. eta vs tors. theta energy: -120.305 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1480.281711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.281711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.169051 (E_RNA) where: Base-Base interactions energy: -966.873 where: short stacking energy: -433.061 Base-Backbone interact. energy: -3.655 local terms energy: -520.640973 where: bonds (distance) C4'-P energy: -122.020 bonds (distance) P-C4' energy: -116.280 flat angles C4'-P-C4' energy: -123.979 flat angles P-C4'-P energy: -62.826 tors. eta vs tors. theta energy: -95.536 Dist. restrs. and SS energy: 10.887 (S_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: 410 Temperature: 1.300000 Total energy: -1372.523169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.523169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.714660 (E_RNA) where: Base-Base interactions energy: -888.489 where: short stacking energy: -367.505 Base-Backbone interact. energy: 1.343 local terms energy: -493.568814 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -125.359 flat angles C4'-P-C4' energy: -110.606 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: 8.191 (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: 410 Temperature: 1.350000 Total energy: -1347.183280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.183280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.657429 (E_RNA) where: Base-Base interactions energy: -921.315 where: short stacking energy: -369.884 Base-Backbone interact. energy: -2.788 local terms energy: -430.554546 where: bonds (distance) C4'-P energy: -120.000 bonds (distance) P-C4' energy: -93.249 flat angles C4'-P-C4' energy: -86.332 flat angles P-C4'-P energy: -60.290 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 7.474 (S_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: 411 Temperature: 0.900000 Total energy: -2453.898265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.898265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.594163 (E_RNA) where: Base-Base interactions energy: -1690.146 where: short stacking energy: -716.568 Base-Backbone interact. energy: -3.169 local terms energy: -766.278973 where: bonds (distance) C4'-P energy: -146.546 bonds (distance) P-C4' energy: -135.046 flat angles C4'-P-C4' energy: -154.102 flat angles P-C4'-P energy: -115.713 tors. eta vs tors. theta energy: -214.872 Dist. restrs. and SS energy: 5.696 (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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2361.300419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.300419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.554810 (E_RNA) where: Base-Base interactions energy: -1626.548 where: short stacking energy: -661.782 Base-Backbone interact. energy: -1.078 local terms energy: -739.928573 where: bonds (distance) C4'-P energy: -133.097 bonds (distance) P-C4' energy: -140.801 flat angles C4'-P-C4' energy: -152.927 flat angles P-C4'-P energy: -97.157 tors. eta vs tors. theta energy: -215.946 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2244.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.680570 (E_RNA) where: Base-Base interactions energy: -1530.634 where: short stacking energy: -660.155 Base-Backbone interact. energy: -3.712 local terms energy: -714.334696 where: bonds (distance) C4'-P energy: -127.341 bonds (distance) P-C4' energy: -136.377 flat angles C4'-P-C4' energy: -150.172 flat angles P-C4'-P energy: -99.535 tors. eta vs tors. theta energy: -200.910 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2145.612544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.612544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.524199 (E_RNA) where: Base-Base interactions energy: -1486.394 where: short stacking energy: -634.872 Base-Backbone interact. energy: -3.680 local terms energy: -659.449535 where: bonds (distance) C4'-P energy: -117.637 bonds (distance) P-C4' energy: -111.827 flat angles C4'-P-C4' energy: -150.429 flat angles P-C4'-P energy: -82.685 tors. eta vs tors. theta energy: -196.872 Dist. restrs. and SS energy: 3.912 (S_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: 411 Temperature: 1.100000 Total energy: -1986.742737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.742737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.706687 (E_RNA) where: Base-Base interactions energy: -1348.166 where: short stacking energy: -585.558 Base-Backbone interact. energy: -2.959 local terms energy: -640.581561 where: bonds (distance) C4'-P energy: -119.581 bonds (distance) P-C4' energy: -123.012 flat angles C4'-P-C4' energy: -134.280 flat angles P-C4'-P energy: -98.879 tors. eta vs tors. theta energy: -164.829 Dist. restrs. and SS energy: 4.964 (S_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: 411 Temperature: 1.150000 Total energy: -1737.556811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.556811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.624380 (E_RNA) where: Base-Base interactions energy: -1132.318 where: short stacking energy: -479.107 Base-Backbone interact. energy: -0.132 local terms energy: -607.174168 where: bonds (distance) C4'-P energy: -119.318 bonds (distance) P-C4' energy: -148.674 flat angles C4'-P-C4' energy: -119.240 flat angles P-C4'-P energy: -90.837 tors. eta vs tors. theta energy: -129.105 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1627.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.937642 (E_RNA) where: Base-Base interactions energy: -1060.900 where: short stacking energy: -457.907 Base-Backbone interact. energy: 2.841 local terms energy: -571.878563 where: bonds (distance) C4'-P energy: -105.691 bonds (distance) P-C4' energy: -130.853 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -87.005 tors. eta vs tors. theta energy: -117.165 Dist. restrs. and SS energy: 2.033 (S_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: 411 Temperature: 1.250000 Total energy: -1516.591278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.591278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.246551 (E_RNA) where: Base-Base interactions energy: -987.024 where: short stacking energy: -443.600 Base-Backbone interact. energy: 0.833 local terms energy: -540.055895 where: bonds (distance) C4'-P energy: -121.674 bonds (distance) P-C4' energy: -116.472 flat angles C4'-P-C4' energy: -107.332 flat angles P-C4'-P energy: -75.952 tors. eta vs tors. theta energy: -118.626 Dist. restrs. and SS energy: 9.655 (S_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: 411 Temperature: 1.300000 Total energy: -1409.706182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.189193 (E_RNA) where: Base-Base interactions energy: -891.770 where: short stacking energy: -385.074 Base-Backbone interact. energy: 5.988 local terms energy: -538.407175 where: bonds (distance) C4'-P energy: -104.768 bonds (distance) P-C4' energy: -129.359 flat angles C4'-P-C4' energy: -128.320 flat angles P-C4'-P energy: -74.336 tors. eta vs tors. theta energy: -101.624 Dist. restrs. and SS energy: 14.483 (S_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: -1301.330096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.330096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.513828 (E_RNA) where: Base-Base interactions energy: -847.833 where: short stacking energy: -344.582 Base-Backbone interact. energy: 9.298 local terms energy: -478.979517 where: bonds (distance) C4'-P energy: -95.770 bonds (distance) P-C4' energy: -109.563 flat angles C4'-P-C4' energy: -120.899 flat angles P-C4'-P energy: -61.588 tors. eta vs tors. theta energy: -91.161 Dist. restrs. and SS energy: 16.184 (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: 412 Temperature: 0.900000 Total energy: -2430.728672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.728672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.738033 (E_RNA) where: Base-Base interactions energy: -1660.471 where: short stacking energy: -706.791 Base-Backbone interact. energy: -4.258 local terms energy: -771.009098 where: bonds (distance) C4'-P energy: -137.950 bonds (distance) P-C4' energy: -147.203 flat angles C4'-P-C4' energy: -155.563 flat angles P-C4'-P energy: -101.445 tors. eta vs tors. theta energy: -228.848 Dist. restrs. and SS energy: 5.009 (S_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: -2413.083003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.083003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.904396 (E_RNA) where: Base-Base interactions energy: -1666.255 where: short stacking energy: -676.106 Base-Backbone interact. energy: -5.945 local terms energy: -746.704794 where: bonds (distance) C4'-P energy: -124.008 bonds (distance) P-C4' energy: -135.855 flat angles C4'-P-C4' energy: -162.624 flat angles P-C4'-P energy: -111.265 tors. eta vs tors. theta energy: -212.953 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2244.712991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.712991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.982058 (E_RNA) where: Base-Base interactions energy: -1520.897 where: short stacking energy: -647.554 Base-Backbone interact. energy: -5.028 local terms energy: -726.057810 where: bonds (distance) C4'-P energy: -137.381 bonds (distance) P-C4' energy: -139.691 flat angles C4'-P-C4' energy: -164.300 flat angles P-C4'-P energy: -91.144 tors. eta vs tors. theta energy: -193.541 Dist. restrs. and SS energy: 7.269 (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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2143.645976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.645976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.653009 (E_RNA) where: Base-Base interactions energy: -1436.512 where: short stacking energy: -618.179 Base-Backbone interact. energy: 0.345 local terms energy: -711.485908 where: bonds (distance) C4'-P energy: -128.384 bonds (distance) P-C4' energy: -129.855 flat angles C4'-P-C4' energy: -149.320 flat angles P-C4'-P energy: -103.947 tors. eta vs tors. theta energy: -199.980 Dist. restrs. and SS energy: 4.007 (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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1925.789850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.789850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.616808 (E_RNA) where: Base-Base interactions energy: -1299.224 where: short stacking energy: -549.953 Base-Backbone interact. energy: 4.515 local terms energy: -634.908576 where: bonds (distance) C4'-P energy: -106.481 bonds (distance) P-C4' energy: -123.817 flat angles C4'-P-C4' energy: -156.386 flat angles P-C4'-P energy: -97.868 tors. eta vs tors. theta energy: -150.356 Dist. restrs. and SS energy: 3.827 (S_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: 412 Temperature: 1.150000 Total energy: -1687.769691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.769691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.865746 (E_RNA) where: Base-Base interactions energy: -1110.596 where: short stacking energy: -484.874 Base-Backbone interact. energy: -1.884 local terms energy: -577.385782 where: bonds (distance) C4'-P energy: -113.840 bonds (distance) P-C4' energy: -131.197 flat angles C4'-P-C4' energy: -134.640 flat angles P-C4'-P energy: -75.290 tors. eta vs tors. theta energy: -122.418 Dist. restrs. and SS energy: 2.096 (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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1635.419528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.419528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.319455 (E_RNA) where: Base-Base interactions energy: -1106.750 where: short stacking energy: -457.766 Base-Backbone interact. energy: 0.608 local terms energy: -531.177826 where: bonds (distance) C4'-P energy: -108.770 bonds (distance) P-C4' energy: -119.099 flat angles C4'-P-C4' energy: -127.813 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -111.865 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1466.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.842940 (E_RNA) where: Base-Base interactions energy: -959.408 where: short stacking energy: -393.802 Base-Backbone interact. energy: -0.080 local terms energy: -513.354739 where: bonds (distance) C4'-P energy: -99.743 bonds (distance) P-C4' energy: -121.124 flat angles C4'-P-C4' energy: -111.832 flat angles P-C4'-P energy: -83.168 tors. eta vs tors. theta energy: -97.487 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1380.857273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.857273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.071181 (E_RNA) where: Base-Base interactions energy: -910.524 where: short stacking energy: -407.109 Base-Backbone interact. energy: -0.232 local terms energy: -482.315011 where: bonds (distance) C4'-P energy: -109.009 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -107.422 flat angles P-C4'-P energy: -56.605 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 12.214 (S_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: -1355.038154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.038154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.062926 (E_RNA) where: Base-Base interactions energy: -875.418 where: short stacking energy: -375.052 Base-Backbone interact. energy: 1.719 local terms energy: -494.364530 where: bonds (distance) C4'-P energy: -99.011 bonds (distance) P-C4' energy: -120.739 flat angles C4'-P-C4' energy: -113.057 flat angles P-C4'-P energy: -73.876 tors. eta vs tors. theta energy: -87.681 Dist. restrs. and SS energy: 13.025 (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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2420.324458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.324458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.664994 (E_RNA) where: Base-Base interactions energy: -1651.553 where: short stacking energy: -697.127 Base-Backbone interact. energy: -4.392 local terms energy: -770.720793 where: bonds (distance) C4'-P energy: -119.412 bonds (distance) P-C4' energy: -154.969 flat angles C4'-P-C4' energy: -160.361 flat angles P-C4'-P energy: -113.935 tors. eta vs tors. theta energy: -222.044 Dist. restrs. and SS energy: 6.341 (S_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: -2384.268486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.268486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.796178 (E_RNA) where: Base-Base interactions energy: -1654.608 where: short stacking energy: -671.297 Base-Backbone interact. energy: -6.204 local terms energy: -728.984360 where: bonds (distance) C4'-P energy: -120.964 bonds (distance) P-C4' energy: -137.133 flat angles C4'-P-C4' energy: -150.603 flat angles P-C4'-P energy: -110.134 tors. eta vs tors. theta energy: -210.151 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2204.286009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.286009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.307849 (E_RNA) where: Base-Base interactions energy: -1505.738 where: short stacking energy: -613.940 Base-Backbone interact. energy: 0.797 local terms energy: -704.366293 where: bonds (distance) C4'-P energy: -134.901 bonds (distance) P-C4' energy: -136.254 flat angles C4'-P-C4' energy: -153.248 flat angles P-C4'-P energy: -101.950 tors. eta vs tors. theta energy: -178.014 Dist. restrs. and SS energy: 5.022 (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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2127.574153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.574153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.614212 (E_RNA) where: Base-Base interactions energy: -1481.712 where: short stacking energy: -620.812 Base-Backbone interact. energy: -2.042 local terms energy: -648.859951 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -121.319 flat angles C4'-P-C4' energy: -141.867 flat angles P-C4'-P energy: -98.182 tors. eta vs tors. theta energy: -196.752 Dist. restrs. and SS energy: 5.040 (S_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: 413 Temperature: 1.100000 Total energy: -1952.290607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.290607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.695433 (E_RNA) where: Base-Base interactions energy: -1319.323 where: short stacking energy: -550.594 Base-Backbone interact. energy: -4.547 local terms energy: -633.825376 where: bonds (distance) C4'-P energy: -117.092 bonds (distance) P-C4' energy: -132.415 flat angles C4'-P-C4' energy: -138.588 flat angles P-C4'-P energy: -87.772 tors. eta vs tors. theta energy: -157.958 Dist. restrs. and SS energy: 5.405 (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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1687.954237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.954237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.376678 (E_RNA) where: Base-Base interactions energy: -1116.741 where: short stacking energy: -457.353 Base-Backbone interact. energy: -2.066 local terms energy: -571.569857 where: bonds (distance) C4'-P energy: -110.171 bonds (distance) P-C4' energy: -119.540 flat angles C4'-P-C4' energy: -128.330 flat angles P-C4'-P energy: -99.279 tors. eta vs tors. theta energy: -114.250 Dist. restrs. and SS energy: 2.422 (S_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: 413 Temperature: 1.200000 Total energy: -1614.675604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.675604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.380137 (E_RNA) where: Base-Base interactions energy: -1094.010 where: short stacking energy: -418.187 Base-Backbone interact. energy: 6.590 local terms energy: -528.960520 where: bonds (distance) C4'-P energy: -104.538 bonds (distance) P-C4' energy: -129.020 flat angles C4'-P-C4' energy: -127.977 flat angles P-C4'-P energy: -64.616 tors. eta vs tors. theta energy: -102.810 Dist. restrs. and SS energy: 1.705 (S_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: 413 Temperature: 1.250000 Total energy: -1500.064611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.064611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.814512 (E_RNA) where: Base-Base interactions energy: -985.557 where: short stacking energy: -435.717 Base-Backbone interact. energy: 0.787 local terms energy: -518.044340 where: bonds (distance) C4'-P energy: -96.514 bonds (distance) P-C4' energy: -121.151 flat angles C4'-P-C4' energy: -113.922 flat angles P-C4'-P energy: -88.087 tors. eta vs tors. theta energy: -98.371 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1379.036178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.699870 (E_RNA) where: Base-Base interactions energy: -858.434 where: short stacking energy: -373.731 Base-Backbone interact. energy: -1.502 local terms energy: -526.764388 where: bonds (distance) C4'-P energy: -121.811 bonds (distance) P-C4' energy: -134.572 flat angles C4'-P-C4' energy: -110.972 flat angles P-C4'-P energy: -74.302 tors. eta vs tors. theta energy: -85.107 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1265.971822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.971822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.545042 (E_RNA) where: Base-Base interactions energy: -830.733 where: short stacking energy: -342.191 Base-Backbone interact. energy: 4.921 local terms energy: -449.733338 where: bonds (distance) C4'-P energy: -93.357 bonds (distance) P-C4' energy: -114.376 flat angles C4'-P-C4' energy: -96.745 flat angles P-C4'-P energy: -70.180 tors. eta vs tors. theta energy: -75.076 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2416.387705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.387705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.786206 (E_RNA) where: Base-Base interactions energy: -1660.732 where: short stacking energy: -698.797 Base-Backbone interact. energy: -7.025 local terms energy: -756.029523 where: bonds (distance) C4'-P energy: -123.292 bonds (distance) P-C4' energy: -137.126 flat angles C4'-P-C4' energy: -166.597 flat angles P-C4'-P energy: -111.565 tors. eta vs tors. theta energy: -217.450 Dist. restrs. and SS energy: 7.399 (S_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: -2403.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.439594 (E_RNA) where: Base-Base interactions energy: -1665.148 where: short stacking energy: -679.986 Base-Backbone interact. energy: -3.004 local terms energy: -741.288023 where: bonds (distance) C4'-P energy: -141.879 bonds (distance) P-C4' energy: -119.861 flat angles C4'-P-C4' energy: -159.027 flat angles P-C4'-P energy: -98.088 tors. eta vs tors. theta energy: -222.432 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2272.507904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.507904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.772632 (E_RNA) where: Base-Base interactions energy: -1545.946 where: short stacking energy: -658.172 Base-Backbone interact. energy: -6.330 local terms energy: -725.496561 where: bonds (distance) C4'-P energy: -137.516 bonds (distance) P-C4' energy: -144.091 flat angles C4'-P-C4' energy: -144.243 flat angles P-C4'-P energy: -100.652 tors. eta vs tors. theta energy: -198.995 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2114.428027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.428027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.100780 (E_RNA) where: Base-Base interactions energy: -1438.374 where: short stacking energy: -615.566 Base-Backbone interact. energy: -4.017 local terms energy: -675.709876 where: bonds (distance) C4'-P energy: -113.785 bonds (distance) P-C4' energy: -135.668 flat angles C4'-P-C4' energy: -138.639 flat angles P-C4'-P energy: -97.608 tors. eta vs tors. theta energy: -190.011 Dist. restrs. and SS energy: 3.673 (S_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: 414 Temperature: 1.100000 Total energy: -2036.771445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.771445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.068632 (E_RNA) where: Base-Base interactions energy: -1393.852 where: short stacking energy: -559.328 Base-Backbone interact. energy: 0.256 local terms energy: -647.472104 where: bonds (distance) C4'-P energy: -116.541 bonds (distance) P-C4' energy: -140.622 flat angles C4'-P-C4' energy: -145.006 flat angles P-C4'-P energy: -87.665 tors. eta vs tors. theta energy: -157.638 Dist. restrs. and SS energy: 4.297 (S_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: 414 Temperature: 1.150000 Total energy: -1719.360321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.360321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.262906 (E_RNA) where: Base-Base interactions energy: -1112.615 where: short stacking energy: -499.385 Base-Backbone interact. energy: 3.598 local terms energy: -612.246757 where: bonds (distance) C4'-P energy: -124.888 bonds (distance) P-C4' energy: -127.449 flat angles C4'-P-C4' energy: -145.318 flat angles P-C4'-P energy: -87.784 tors. eta vs tors. theta energy: -126.808 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1611.103792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.103792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.759873 (E_RNA) where: Base-Base interactions energy: -1040.803 where: short stacking energy: -453.629 Base-Backbone interact. energy: -1.453 local terms energy: -571.503864 where: bonds (distance) C4'-P energy: -121.450 bonds (distance) P-C4' energy: -112.492 flat angles C4'-P-C4' energy: -137.965 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -116.169 Dist. restrs. and SS energy: 2.656 (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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1522.130716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.130716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.712847 (E_RNA) where: Base-Base interactions energy: -1020.523 where: short stacking energy: -401.436 Base-Backbone interact. energy: 7.758 local terms energy: -510.948035 where: bonds (distance) C4'-P energy: -103.398 bonds (distance) P-C4' energy: -116.075 flat angles C4'-P-C4' energy: -124.849 flat angles P-C4'-P energy: -79.467 tors. eta vs tors. theta energy: -87.160 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1345.680106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.680106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.745845 (E_RNA) where: Base-Base interactions energy: -854.077 where: short stacking energy: -353.803 Base-Backbone interact. energy: 4.993 local terms energy: -514.661923 where: bonds (distance) C4'-P energy: -112.115 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -125.105 flat angles P-C4'-P energy: -65.203 tors. eta vs tors. theta energy: -96.486 Dist. restrs. and SS energy: 18.066 (S_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: -1297.026536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.026536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.905434 (E_RNA) where: Base-Base interactions energy: -865.007 where: short stacking energy: -355.816 Base-Backbone interact. energy: -2.252 local terms energy: -438.646390 where: bonds (distance) C4'-P energy: -100.843 bonds (distance) P-C4' energy: -118.776 flat angles C4'-P-C4' energy: -91.008 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -74.457 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2423.887463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.887463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.897491 (E_RNA) where: Base-Base interactions energy: -1660.535 where: short stacking energy: -693.677 Base-Backbone interact. energy: 0.196 local terms energy: -769.558374 where: bonds (distance) C4'-P energy: -141.439 bonds (distance) P-C4' energy: -138.464 flat angles C4'-P-C4' energy: -166.559 flat angles P-C4'-P energy: -99.339 tors. eta vs tors. theta energy: -223.758 Dist. restrs. and SS energy: 6.010 (S_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: -2376.932262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.932262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.185034 (E_RNA) where: Base-Base interactions energy: -1622.300 where: short stacking energy: -668.574 Base-Backbone interact. energy: -5.900 local terms energy: -753.985120 where: bonds (distance) C4'-P energy: -139.569 bonds (distance) P-C4' energy: -134.452 flat angles C4'-P-C4' energy: -155.834 flat angles P-C4'-P energy: -107.210 tors. eta vs tors. theta energy: -216.921 Dist. restrs. and SS energy: 5.253 (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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2273.537323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.537323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.372301 (E_RNA) where: Base-Base interactions energy: -1562.868 where: short stacking energy: -669.732 Base-Backbone interact. energy: -3.702 local terms energy: -712.802609 where: bonds (distance) C4'-P energy: -142.737 bonds (distance) P-C4' energy: -132.128 flat angles C4'-P-C4' energy: -142.021 flat angles P-C4'-P energy: -105.247 tors. eta vs tors. theta energy: -190.670 Dist. restrs. and SS energy: 5.835 (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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2136.296904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.296904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.811771 (E_RNA) where: Base-Base interactions energy: -1445.829 where: short stacking energy: -600.421 Base-Backbone interact. energy: -2.507 local terms energy: -691.476631 where: bonds (distance) C4'-P energy: -129.865 bonds (distance) P-C4' energy: -128.762 flat angles C4'-P-C4' energy: -151.975 flat angles P-C4'-P energy: -88.045 tors. eta vs tors. theta energy: -192.830 Dist. restrs. and SS energy: 3.515 (S_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: 415 Temperature: 1.100000 Total energy: -1980.572360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.572360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.587454 (E_RNA) where: Base-Base interactions energy: -1346.159 where: short stacking energy: -552.380 Base-Backbone interact. energy: -0.297 local terms energy: -636.131345 where: bonds (distance) C4'-P energy: -116.551 bonds (distance) P-C4' energy: -111.444 flat angles C4'-P-C4' energy: -138.779 flat angles P-C4'-P energy: -98.166 tors. eta vs tors. theta energy: -171.192 Dist. restrs. and SS energy: 2.015 (S_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: 415 Temperature: 1.150000 Total energy: -1689.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.028820 (E_RNA) where: Base-Base interactions energy: -1138.123 where: short stacking energy: -484.285 Base-Backbone interact. energy: 2.293 local terms energy: -556.198866 where: bonds (distance) C4'-P energy: -127.975 bonds (distance) P-C4' energy: -108.235 flat angles C4'-P-C4' energy: -127.684 flat angles P-C4'-P energy: -87.763 tors. eta vs tors. theta energy: -104.542 Dist. restrs. and SS energy: 2.919 (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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1587.339146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.285522 (E_RNA) where: Base-Base interactions energy: -1080.844 where: short stacking energy: -479.356 Base-Backbone interact. energy: -2.923 local terms energy: -505.518485 where: bonds (distance) C4'-P energy: -95.998 bonds (distance) P-C4' energy: -108.403 flat angles C4'-P-C4' energy: -107.770 flat angles P-C4'-P energy: -78.300 tors. eta vs tors. theta energy: -115.048 Dist. restrs. and SS energy: 1.946 (S_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: 415 Temperature: 1.250000 Total energy: -1506.676438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.676438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.763373 (E_RNA) where: Base-Base interactions energy: -972.467 where: short stacking energy: -440.633 Base-Backbone interact. energy: 3.972 local terms energy: -545.268378 where: bonds (distance) C4'-P energy: -127.930 bonds (distance) P-C4' energy: -118.504 flat angles C4'-P-C4' energy: -114.053 flat angles P-C4'-P energy: -79.885 tors. eta vs tors. theta energy: -104.896 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1363.678175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.678175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.443474 (E_RNA) where: Base-Base interactions energy: -864.459 where: short stacking energy: -373.425 Base-Backbone interact. energy: 0.823 local terms energy: -505.807991 where: bonds (distance) C4'-P energy: -92.960 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -118.110 flat angles P-C4'-P energy: -88.659 tors. eta vs tors. theta energy: -82.305 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1338.414024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.414024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.239543 (E_RNA) where: Base-Base interactions energy: -841.559 where: short stacking energy: -338.374 Base-Backbone interact. energy: 4.476 local terms energy: -507.156675 where: bonds (distance) C4'-P energy: -100.837 bonds (distance) P-C4' energy: -135.448 flat angles C4'-P-C4' energy: -107.908 flat angles P-C4'-P energy: -74.775 tors. eta vs tors. theta energy: -88.189 Dist. restrs. and SS energy: 5.826 (S_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: 416 Temperature: 0.900000 Total energy: -2417.586184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.586184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.484830 (E_RNA) where: Base-Base interactions energy: -1665.160 where: short stacking energy: -718.574 Base-Backbone interact. energy: -4.131 local terms energy: -755.194012 where: bonds (distance) C4'-P energy: -133.453 bonds (distance) P-C4' energy: -137.604 flat angles C4'-P-C4' energy: -157.533 flat angles P-C4'-P energy: -104.727 tors. eta vs tors. theta energy: -221.877 Dist. restrs. and SS energy: 6.899 (S_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: -2385.087912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.087912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.290045 (E_RNA) where: Base-Base interactions energy: -1647.264 where: short stacking energy: -658.778 Base-Backbone interact. energy: -0.830 local terms energy: -742.195708 where: bonds (distance) C4'-P energy: -122.936 bonds (distance) P-C4' energy: -155.298 flat angles C4'-P-C4' energy: -143.575 flat angles P-C4'-P energy: -113.587 tors. eta vs tors. theta energy: -206.798 Dist. restrs. and SS energy: 5.202 (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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2204.612124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.612124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.891240 (E_RNA) where: Base-Base interactions energy: -1540.265 where: short stacking energy: -638.478 Base-Backbone interact. energy: -3.812 local terms energy: -666.814654 where: bonds (distance) C4'-P energy: -134.843 bonds (distance) P-C4' energy: -137.209 flat angles C4'-P-C4' energy: -124.732 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -192.083 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2160.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.803783 (E_RNA) where: Base-Base interactions energy: -1490.338 where: short stacking energy: -626.633 Base-Backbone interact. energy: -2.344 local terms energy: -671.122030 where: bonds (distance) C4'-P energy: -120.780 bonds (distance) P-C4' energy: -119.398 flat angles C4'-P-C4' energy: -145.329 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -192.208 Dist. restrs. and SS energy: 3.378 (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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1948.880905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.880905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.303082 (E_RNA) where: Base-Base interactions energy: -1321.974 where: short stacking energy: -570.948 Base-Backbone interact. energy: -1.371 local terms energy: -626.957709 where: bonds (distance) C4'-P energy: -111.269 bonds (distance) P-C4' energy: -125.394 flat angles C4'-P-C4' energy: -134.238 flat angles P-C4'-P energy: -97.937 tors. eta vs tors. theta energy: -158.120 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1767.307976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.307976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.153127 (E_RNA) where: Base-Base interactions energy: -1158.523 where: short stacking energy: -522.101 Base-Backbone interact. energy: -3.862 local terms energy: -606.767974 where: bonds (distance) C4'-P energy: -119.835 bonds (distance) P-C4' energy: -136.638 flat angles C4'-P-C4' energy: -137.711 flat angles P-C4'-P energy: -67.966 tors. eta vs tors. theta energy: -144.618 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1582.893099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.893099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.461832 (E_RNA) where: Base-Base interactions energy: -1023.044 where: short stacking energy: -433.254 Base-Backbone interact. energy: -0.006 local terms energy: -562.411492 where: bonds (distance) C4'-P energy: -113.439 bonds (distance) P-C4' energy: -139.664 flat angles C4'-P-C4' energy: -123.580 flat angles P-C4'-P energy: -83.008 tors. eta vs tors. theta energy: -102.721 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1479.957913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.957913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.212770 (E_RNA) where: Base-Base interactions energy: -981.866 where: short stacking energy: -402.997 Base-Backbone interact. energy: -4.724 local terms energy: -497.623038 where: bonds (distance) C4'-P energy: -110.376 bonds (distance) P-C4' energy: -105.411 flat angles C4'-P-C4' energy: -101.392 flat angles P-C4'-P energy: -74.611 tors. eta vs tors. theta energy: -105.833 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: 416 Temperature: 1.300000 Total energy: -1384.867186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.867186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.647982 (E_RNA) where: Base-Base interactions energy: -885.053 where: short stacking energy: -352.891 Base-Backbone interact. energy: -0.393 local terms energy: -507.202700 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -130.299 flat angles C4'-P-C4' energy: -123.417 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 7.781 (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: 416 Temperature: 1.350000 Total energy: -1318.020389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.020389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.566271 (E_RNA) where: Base-Base interactions energy: -877.296 where: short stacking energy: -352.574 Base-Backbone interact. energy: 2.914 local terms energy: -453.184375 where: bonds (distance) C4'-P energy: -95.228 bonds (distance) P-C4' energy: -101.854 flat angles C4'-P-C4' energy: -104.342 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -84.325 Dist. restrs. and SS energy: 9.546 (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: 417 Temperature: 0.900000 Total energy: -2427.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.422815 (E_RNA) where: Base-Base interactions energy: -1656.909 where: short stacking energy: -709.429 Base-Backbone interact. energy: -3.113 local terms energy: -773.400937 where: bonds (distance) C4'-P energy: -142.986 bonds (distance) P-C4' energy: -126.058 flat angles C4'-P-C4' energy: -160.376 flat angles P-C4'-P energy: -109.294 tors. eta vs tors. theta energy: -234.687 Dist. restrs. and SS energy: 5.992 (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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2421.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.372063 (E_RNA) where: Base-Base interactions energy: -1655.321 where: short stacking energy: -671.675 Base-Backbone interact. energy: -4.867 local terms energy: -766.184129 where: bonds (distance) C4'-P energy: -144.304 bonds (distance) P-C4' energy: -148.383 flat angles C4'-P-C4' energy: -155.225 flat angles P-C4'-P energy: -109.729 tors. eta vs tors. theta energy: -208.543 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2248.965719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.965719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.074394 (E_RNA) where: Base-Base interactions energy: -1548.230 where: short stacking energy: -638.045 Base-Backbone interact. energy: -3.812 local terms energy: -702.033151 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -127.127 flat angles C4'-P-C4' energy: -158.286 flat angles P-C4'-P energy: -108.190 tors. eta vs tors. theta energy: -181.181 Dist. restrs. and SS energy: 5.109 (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: 417 Temperature: 1.050000 Total energy: -2169.007574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.007574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.682588 (E_RNA) where: Base-Base interactions energy: -1466.126 where: short stacking energy: -647.080 Base-Backbone interact. energy: -2.878 local terms energy: -703.678830 where: bonds (distance) C4'-P energy: -133.248 bonds (distance) P-C4' energy: -133.356 flat angles C4'-P-C4' energy: -159.245 flat angles P-C4'-P energy: -87.882 tors. eta vs tors. theta energy: -189.947 Dist. restrs. and SS energy: 3.675 (S_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: -1937.048188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.048188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.317674 (E_RNA) where: Base-Base interactions energy: -1307.219 where: short stacking energy: -538.827 Base-Backbone interact. energy: 4.709 local terms energy: -635.807913 where: bonds (distance) C4'-P energy: -117.454 bonds (distance) P-C4' energy: -130.943 flat angles C4'-P-C4' energy: -156.226 flat angles P-C4'-P energy: -79.462 tors. eta vs tors. theta energy: -151.722 Dist. restrs. and SS energy: 1.269 (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: 417 Temperature: 1.150000 Total energy: -1744.229306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.229306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.973733 (E_RNA) where: Base-Base interactions energy: -1178.544 where: short stacking energy: -513.434 Base-Backbone interact. energy: -0.050 local terms energy: -568.379871 where: bonds (distance) C4'-P energy: -114.945 bonds (distance) P-C4' energy: -111.409 flat angles C4'-P-C4' energy: -140.910 flat angles P-C4'-P energy: -75.114 tors. eta vs tors. theta energy: -126.001 Dist. restrs. and SS energy: 2.744 (S_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: 417 Temperature: 1.200000 Total energy: -1555.268058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.268058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.793834 (E_RNA) where: Base-Base interactions energy: -1046.139 where: short stacking energy: -448.170 Base-Backbone interact. energy: -2.143 local terms energy: -516.511750 where: bonds (distance) C4'-P energy: -103.508 bonds (distance) P-C4' energy: -119.154 flat angles C4'-P-C4' energy: -122.602 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -114.945 Dist. restrs. and SS energy: 9.526 (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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1479.775044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.775044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.167180 (E_RNA) where: Base-Base interactions energy: -945.003 where: short stacking energy: -415.474 Base-Backbone interact. energy: -3.065 local terms energy: -541.099164 where: bonds (distance) C4'-P energy: -114.980 bonds (distance) P-C4' energy: -115.084 flat angles C4'-P-C4' energy: -137.709 flat angles P-C4'-P energy: -81.433 tors. eta vs tors. theta energy: -91.893 Dist. restrs. and SS energy: 9.392 (S_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: 417 Temperature: 1.300000 Total energy: -1425.455697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.455697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.776703 (E_RNA) where: Base-Base interactions energy: -963.691 where: short stacking energy: -397.951 Base-Backbone interact. energy: 2.677 local terms energy: -469.762255 where: bonds (distance) C4'-P energy: -100.582 bonds (distance) P-C4' energy: -89.387 flat angles C4'-P-C4' energy: -125.497 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -88.902 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: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1320.537279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.537279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.216789 (E_RNA) where: Base-Base interactions energy: -864.967 where: short stacking energy: -375.044 Base-Backbone interact. energy: 1.314 local terms energy: -466.563209 where: bonds (distance) C4'-P energy: -95.709 bonds (distance) P-C4' energy: -106.874 flat angles C4'-P-C4' energy: -109.819 flat angles P-C4'-P energy: -68.743 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 9.680 (S_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: 418 Temperature: 0.900000 Total energy: -2458.021668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.021668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.046575 (E_RNA) where: Base-Base interactions energy: -1693.925 where: short stacking energy: -694.511 Base-Backbone interact. energy: -9.618 local terms energy: -759.503502 where: bonds (distance) C4'-P energy: -142.131 bonds (distance) P-C4' energy: -139.788 flat angles C4'-P-C4' energy: -157.485 flat angles P-C4'-P energy: -97.086 tors. eta vs tors. theta energy: -223.013 Dist. restrs. and SS energy: 5.025 (S_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: 418 Temperature: 0.950000 Total energy: -2344.657058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.657058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.300857 (E_RNA) where: Base-Base interactions energy: -1599.267 where: short stacking energy: -669.677 Base-Backbone interact. energy: -7.065 local terms energy: -745.969021 where: bonds (distance) C4'-P energy: -135.474 bonds (distance) P-C4' energy: -127.906 flat angles C4'-P-C4' energy: -151.501 flat angles P-C4'-P energy: -103.006 tors. eta vs tors. theta energy: -228.082 Dist. restrs. and SS energy: 7.644 (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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2247.380115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.380115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.414573 (E_RNA) where: Base-Base interactions energy: -1550.178 where: short stacking energy: -625.636 Base-Backbone interact. energy: -5.252 local terms energy: -696.985211 where: bonds (distance) C4'-P energy: -122.285 bonds (distance) P-C4' energy: -111.744 flat angles C4'-P-C4' energy: -161.279 flat angles P-C4'-P energy: -102.331 tors. eta vs tors. theta energy: -199.346 Dist. restrs. and SS energy: 5.034 (S_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: 418 Temperature: 1.050000 Total energy: -2129.124706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.124706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.653045 (E_RNA) where: Base-Base interactions energy: -1444.793 where: short stacking energy: -614.809 Base-Backbone interact. energy: -2.200 local terms energy: -688.660116 where: bonds (distance) C4'-P energy: -133.171 bonds (distance) P-C4' energy: -128.499 flat angles C4'-P-C4' energy: -146.343 flat angles P-C4'-P energy: -91.357 tors. eta vs tors. theta energy: -189.291 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1940.014525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.014525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.884154 (E_RNA) where: Base-Base interactions energy: -1341.227 where: short stacking energy: -555.530 Base-Backbone interact. energy: -2.298 local terms energy: -598.358721 where: bonds (distance) C4'-P energy: -122.451 bonds (distance) P-C4' energy: -117.099 flat angles C4'-P-C4' energy: -124.829 flat angles P-C4'-P energy: -84.727 tors. eta vs tors. theta energy: -149.253 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: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1760.294425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.294425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.676339 (E_RNA) where: Base-Base interactions energy: -1170.810 where: short stacking energy: -474.270 Base-Backbone interact. energy: -2.415 local terms energy: -589.452165 where: bonds (distance) C4'-P energy: -122.199 bonds (distance) P-C4' energy: -134.745 flat angles C4'-P-C4' energy: -135.047 flat angles P-C4'-P energy: -75.907 tors. eta vs tors. theta energy: -121.554 Dist. restrs. and SS energy: 2.382 (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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1584.982177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.982177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.671662 (E_RNA) where: Base-Base interactions energy: -1048.673 where: short stacking energy: -443.614 Base-Backbone interact. energy: 7.122 local terms energy: -546.121434 where: bonds (distance) C4'-P energy: -110.392 bonds (distance) P-C4' energy: -124.403 flat angles C4'-P-C4' energy: -136.200 flat angles P-C4'-P energy: -65.954 tors. eta vs tors. theta energy: -109.172 Dist. restrs. and SS energy: 2.689 (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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1476.584429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.584429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.426798 (E_RNA) where: Base-Base interactions energy: -913.415 where: short stacking energy: -380.764 Base-Backbone interact. energy: -3.162 local terms energy: -565.850473 where: bonds (distance) C4'-P energy: -110.376 bonds (distance) P-C4' energy: -131.410 flat angles C4'-P-C4' energy: -138.441 flat angles P-C4'-P energy: -96.592 tors. eta vs tors. theta energy: -89.032 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1500.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.262512 (E_RNA) where: Base-Base interactions energy: -958.750 where: short stacking energy: -383.966 Base-Backbone interact. energy: -2.849 local terms energy: -541.663047 where: bonds (distance) C4'-P energy: -107.882 bonds (distance) P-C4' energy: -118.433 flat angles C4'-P-C4' energy: -125.536 flat angles P-C4'-P energy: -94.881 tors. eta vs tors. theta energy: -94.932 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1282.758781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.758781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.453367 (E_RNA) where: Base-Base interactions energy: -862.863 where: short stacking energy: -364.196 Base-Backbone interact. energy: 0.677 local terms energy: -427.267722 where: bonds (distance) C4'-P energy: -93.819 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -109.432 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: 6.695 (S_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: 419 Temperature: 0.900000 Total energy: -2472.200606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.200606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.318660 (E_RNA) where: Base-Base interactions energy: -1718.719 where: short stacking energy: -713.413 Base-Backbone interact. energy: -7.920 local terms energy: -749.679409 where: bonds (distance) C4'-P energy: -133.573 bonds (distance) P-C4' energy: -122.463 flat angles C4'-P-C4' energy: -157.569 flat angles P-C4'-P energy: -110.306 tors. eta vs tors. theta energy: -225.768 Dist. restrs. and SS energy: 4.118 (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: 419 Temperature: 0.950000 Total energy: -2349.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.068316 (E_RNA) where: Base-Base interactions energy: -1608.769 where: short stacking energy: -668.166 Base-Backbone interact. energy: -2.813 local terms energy: -743.486323 where: bonds (distance) C4'-P energy: -131.626 bonds (distance) P-C4' energy: -146.222 flat angles C4'-P-C4' energy: -150.961 flat angles P-C4'-P energy: -106.434 tors. eta vs tors. theta energy: -208.243 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2277.951425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.951425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.778051 (E_RNA) where: Base-Base interactions energy: -1571.121 where: short stacking energy: -695.468 Base-Backbone interact. energy: -3.228 local terms energy: -708.428902 where: bonds (distance) C4'-P energy: -114.563 bonds (distance) P-C4' energy: -136.424 flat angles C4'-P-C4' energy: -146.744 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -214.584 Dist. restrs. and SS energy: 4.827 (S_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: 419 Temperature: 1.050000 Total energy: -2123.016463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.016463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.431662 (E_RNA) where: Base-Base interactions energy: -1450.294 where: short stacking energy: -608.611 Base-Backbone interact. energy: -2.327 local terms energy: -673.810915 where: bonds (distance) C4'-P energy: -133.200 bonds (distance) P-C4' energy: -124.625 flat angles C4'-P-C4' energy: -156.664 flat angles P-C4'-P energy: -78.573 tors. eta vs tors. theta energy: -180.749 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1992.750673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.750673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.296537 (E_RNA) where: Base-Base interactions energy: -1333.827 where: short stacking energy: -560.698 Base-Backbone interact. energy: -3.031 local terms energy: -657.438987 where: bonds (distance) C4'-P energy: -116.241 bonds (distance) P-C4' energy: -135.919 flat angles C4'-P-C4' energy: -140.690 flat angles P-C4'-P energy: -100.524 tors. eta vs tors. theta energy: -164.065 Dist. restrs. and SS energy: 1.546 (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: 419 Temperature: 1.150000 Total energy: -1768.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.638587 (E_RNA) where: Base-Base interactions energy: -1177.180 where: short stacking energy: -508.306 Base-Backbone interact. energy: -2.255 local terms energy: -592.203694 where: bonds (distance) C4'-P energy: -111.873 bonds (distance) P-C4' energy: -129.756 flat angles C4'-P-C4' energy: -129.930 flat angles P-C4'-P energy: -95.801 tors. eta vs tors. theta energy: -124.844 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1524.414352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.414352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.605882 (E_RNA) where: Base-Base interactions energy: -1003.441 where: short stacking energy: -440.117 Base-Backbone interact. energy: 0.793 local terms energy: -530.957843 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -113.194 flat angles C4'-P-C4' energy: -128.926 flat angles P-C4'-P energy: -75.081 tors. eta vs tors. theta energy: -95.602 Dist. restrs. and SS energy: 9.192 (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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1514.995040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.995040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.733686 (E_RNA) where: Base-Base interactions energy: -978.052 where: short stacking energy: -425.793 Base-Backbone interact. energy: -0.337 local terms energy: -539.344980 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -131.375 flat angles C4'-P-C4' energy: -106.489 flat angles P-C4'-P energy: -75.481 tors. eta vs tors. theta energy: -108.084 Dist. restrs. and SS energy: 2.739 (S_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: 419 Temperature: 1.300000 Total energy: -1454.144983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.144983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.071528 (E_RNA) where: Base-Base interactions energy: -945.871 where: short stacking energy: -420.155 Base-Backbone interact. energy: 2.513 local terms energy: -516.712780 where: bonds (distance) C4'-P energy: -102.895 bonds (distance) P-C4' energy: -131.870 flat angles C4'-P-C4' energy: -104.028 flat angles P-C4'-P energy: -74.234 tors. eta vs tors. theta energy: -103.686 Dist. restrs. and SS energy: 5.927 (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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1239.083760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.083760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.401524 (E_RNA) where: Base-Base interactions energy: -845.468 where: short stacking energy: -364.710 Base-Backbone interact. energy: -1.421 local terms energy: -409.513390 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -117.778 flat angles C4'-P-C4' energy: -100.174 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 17.318 (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: 420 Temperature: 0.900000 Total energy: -2461.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.755465 (E_RNA) where: Base-Base interactions energy: -1690.047 where: short stacking energy: -698.065 Base-Backbone interact. energy: -6.832 local terms energy: -769.876202 where: bonds (distance) C4'-P energy: -148.067 bonds (distance) P-C4' energy: -141.960 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -106.187 tors. eta vs tors. theta energy: -225.152 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2328.517261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.517261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.046001 (E_RNA) where: Base-Base interactions energy: -1582.934 where: short stacking energy: -651.737 Base-Backbone interact. energy: -5.281 local terms energy: -746.831496 where: bonds (distance) C4'-P energy: -124.206 bonds (distance) P-C4' energy: -140.991 flat angles C4'-P-C4' energy: -159.605 flat angles P-C4'-P energy: -110.830 tors. eta vs tors. theta energy: -211.199 Dist. restrs. and SS energy: 6.529 (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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2260.558844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.558844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.780929 (E_RNA) where: Base-Base interactions energy: -1553.611 where: short stacking energy: -650.329 Base-Backbone interact. energy: -3.791 local terms energy: -709.379023 where: bonds (distance) C4'-P energy: -128.947 bonds (distance) P-C4' energy: -132.343 flat angles C4'-P-C4' energy: -151.613 flat angles P-C4'-P energy: -97.730 tors. eta vs tors. theta energy: -198.746 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2165.198375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.198375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.227519 (E_RNA) where: Base-Base interactions energy: -1476.587 where: short stacking energy: -625.245 Base-Backbone interact. energy: 4.304 local terms energy: -696.944270 where: bonds (distance) C4'-P energy: -128.345 bonds (distance) P-C4' energy: -145.483 flat angles C4'-P-C4' energy: -135.481 flat angles P-C4'-P energy: -108.170 tors. eta vs tors. theta energy: -179.464 Dist. restrs. and SS energy: 4.029 (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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2043.815066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.815066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.263642 (E_RNA) where: Base-Base interactions energy: -1378.708 where: short stacking energy: -558.228 Base-Backbone interact. energy: -3.511 local terms energy: -664.044956 where: bonds (distance) C4'-P energy: -112.487 bonds (distance) P-C4' energy: -143.268 flat angles C4'-P-C4' energy: -146.440 flat angles P-C4'-P energy: -98.408 tors. eta vs tors. theta energy: -163.443 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: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1784.225247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.225247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.296735 (E_RNA) where: Base-Base interactions energy: -1184.029 where: short stacking energy: -494.076 Base-Backbone interact. energy: -0.515 local terms energy: -601.752395 where: bonds (distance) C4'-P energy: -121.609 bonds (distance) P-C4' energy: -129.533 flat angles C4'-P-C4' energy: -129.186 flat angles P-C4'-P energy: -88.674 tors. eta vs tors. theta energy: -132.751 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1587.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.492213 (E_RNA) where: Base-Base interactions energy: -986.195 where: short stacking energy: -437.343 Base-Backbone interact. energy: -0.707 local terms energy: -603.589719 where: bonds (distance) C4'-P energy: -116.847 bonds (distance) P-C4' energy: -144.760 flat angles C4'-P-C4' energy: -128.984 flat angles P-C4'-P energy: -77.373 tors. eta vs tors. theta energy: -135.627 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1520.587461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.587461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.636686 (E_RNA) where: Base-Base interactions energy: -1033.251 where: short stacking energy: -436.201 Base-Backbone interact. energy: -0.478 local terms energy: -488.907747 where: bonds (distance) C4'-P energy: -89.113 bonds (distance) P-C4' energy: -117.206 flat angles C4'-P-C4' energy: -122.374 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -102.305 Dist. restrs. and SS energy: 2.049 (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: 420 Temperature: 1.300000 Total energy: -1321.654365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.654365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.802688 (E_RNA) where: Base-Base interactions energy: -880.480 where: short stacking energy: -400.717 Base-Backbone interact. energy: -3.275 local terms energy: -449.047631 where: bonds (distance) C4'-P energy: -105.720 bonds (distance) P-C4' energy: -88.102 flat angles C4'-P-C4' energy: -108.733 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -94.358 Dist. restrs. and SS energy: 11.148 (S_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: -1255.166270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.166270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.748790 (E_RNA) where: Base-Base interactions energy: -814.704 where: short stacking energy: -344.354 Base-Backbone interact. energy: 3.509 local terms energy: -449.553744 where: bonds (distance) C4'-P energy: -97.830 bonds (distance) P-C4' energy: -111.916 flat angles C4'-P-C4' energy: -115.912 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 5.583 (S_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: 421 Temperature: 0.900000 Total energy: -2440.422521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.422521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.230367 (E_RNA) where: Base-Base interactions energy: -1671.717 where: short stacking energy: -684.270 Base-Backbone interact. energy: -7.893 local terms energy: -764.620606 where: bonds (distance) C4'-P energy: -143.078 bonds (distance) P-C4' energy: -143.340 flat angles C4'-P-C4' energy: -159.907 flat angles P-C4'-P energy: -105.979 tors. eta vs tors. theta energy: -212.317 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2305.059435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.059435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.138751 (E_RNA) where: Base-Base interactions energy: -1573.116 where: short stacking energy: -678.126 Base-Backbone interact. energy: -3.115 local terms energy: -734.907584 where: bonds (distance) C4'-P energy: -131.140 bonds (distance) P-C4' energy: -127.498 flat angles C4'-P-C4' energy: -160.017 flat angles P-C4'-P energy: -107.679 tors. eta vs tors. theta energy: -208.574 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2190.343179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.343179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.822885 (E_RNA) where: Base-Base interactions energy: -1513.596 where: short stacking energy: -631.856 Base-Backbone interact. energy: -2.144 local terms energy: -679.083638 where: bonds (distance) C4'-P energy: -118.123 bonds (distance) P-C4' energy: -132.352 flat angles C4'-P-C4' energy: -145.366 flat angles P-C4'-P energy: -101.664 tors. eta vs tors. theta energy: -181.578 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2187.248057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.248057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.170074 (E_RNA) where: Base-Base interactions energy: -1486.635 where: short stacking energy: -633.820 Base-Backbone interact. energy: -3.790 local terms energy: -701.744929 where: bonds (distance) C4'-P energy: -132.635 bonds (distance) P-C4' energy: -122.358 flat angles C4'-P-C4' energy: -149.395 flat angles P-C4'-P energy: -108.319 tors. eta vs tors. theta energy: -189.038 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1990.285140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.285140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.730662 (E_RNA) where: Base-Base interactions energy: -1361.120 where: short stacking energy: -573.708 Base-Backbone interact. energy: -2.765 local terms energy: -628.845244 where: bonds (distance) C4'-P energy: -104.920 bonds (distance) P-C4' energy: -122.674 flat angles C4'-P-C4' energy: -151.146 flat angles P-C4'-P energy: -77.294 tors. eta vs tors. theta energy: -172.812 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1771.088981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.088981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.062182 (E_RNA) where: Base-Base interactions energy: -1163.853 where: short stacking energy: -497.319 Base-Backbone interact. energy: -3.068 local terms energy: -606.141867 where: bonds (distance) C4'-P energy: -127.908 bonds (distance) P-C4' energy: -125.952 flat angles C4'-P-C4' energy: -130.140 flat angles P-C4'-P energy: -88.926 tors. eta vs tors. theta energy: -133.216 Dist. restrs. and SS energy: 1.973 (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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1591.997901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.997901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.435566 (E_RNA) where: Base-Base interactions energy: -1042.352 where: short stacking energy: -453.144 Base-Backbone interact. energy: -1.082 local terms energy: -551.001776 where: bonds (distance) C4'-P energy: -104.302 bonds (distance) P-C4' energy: -124.964 flat angles C4'-P-C4' energy: -133.669 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -108.957 Dist. restrs. and SS energy: 2.438 (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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1488.102727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.705956 (E_RNA) where: Base-Base interactions energy: -964.328 where: short stacking energy: -396.590 Base-Backbone interact. energy: -1.000 local terms energy: -525.378657 where: bonds (distance) C4'-P energy: -122.091 bonds (distance) P-C4' energy: -119.673 flat angles C4'-P-C4' energy: -115.327 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -102.472 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1386.638032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.638032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.060261 (E_RNA) where: Base-Base interactions energy: -915.798 where: short stacking energy: -382.736 Base-Backbone interact. energy: -0.684 local terms energy: -478.578103 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -131.472 flat angles C4'-P-C4' energy: -97.621 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -81.017 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1335.230803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.230803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.468944 (E_RNA) where: Base-Base interactions energy: -886.232 where: short stacking energy: -363.743 Base-Backbone interact. energy: 0.564 local terms energy: -458.800793 where: bonds (distance) C4'-P energy: -99.876 bonds (distance) P-C4' energy: -92.458 flat angles C4'-P-C4' energy: -110.818 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 9.238 (S_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: 422 Temperature: 0.900000 Total energy: -2457.308146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.308146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.928004 (E_RNA) where: Base-Base interactions energy: -1689.998 where: short stacking energy: -703.237 Base-Backbone interact. energy: -8.421 local terms energy: -762.509270 where: bonds (distance) C4'-P energy: -132.391 bonds (distance) P-C4' energy: -148.637 flat angles C4'-P-C4' energy: -159.434 flat angles P-C4'-P energy: -95.073 tors. eta vs tors. theta energy: -226.973 Dist. restrs. and SS energy: 3.620 (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: 422 Temperature: 0.950000 Total energy: -2359.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.366669 (E_RNA) where: Base-Base interactions energy: -1627.447 where: short stacking energy: -686.189 Base-Backbone interact. energy: 1.396 local terms energy: -738.316343 where: bonds (distance) C4'-P energy: -128.409 bonds (distance) P-C4' energy: -131.568 flat angles C4'-P-C4' energy: -156.560 flat angles P-C4'-P energy: -105.667 tors. eta vs tors. theta energy: -216.112 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2261.513491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.513491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.789150 (E_RNA) where: Base-Base interactions energy: -1533.441 where: short stacking energy: -670.449 Base-Backbone interact. energy: -0.007 local terms energy: -732.340926 where: bonds (distance) C4'-P energy: -131.520 bonds (distance) P-C4' energy: -136.582 flat angles C4'-P-C4' energy: -151.373 flat angles P-C4'-P energy: -113.071 tors. eta vs tors. theta energy: -199.795 Dist. restrs. and SS energy: 4.276 (S_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: 422 Temperature: 1.050000 Total energy: -2149.424517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.424517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.024524 (E_RNA) where: Base-Base interactions energy: -1460.168 where: short stacking energy: -625.338 Base-Backbone interact. energy: -2.642 local terms energy: -691.214903 where: bonds (distance) C4'-P energy: -122.672 bonds (distance) P-C4' energy: -138.194 flat angles C4'-P-C4' energy: -147.073 flat angles P-C4'-P energy: -92.272 tors. eta vs tors. theta energy: -191.004 Dist. restrs. and SS energy: 4.600 (S_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: 422 Temperature: 1.100000 Total energy: -1979.779659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.779659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.526836 (E_RNA) where: Base-Base interactions energy: -1340.476 where: short stacking energy: -574.682 Base-Backbone interact. energy: -2.483 local terms energy: -639.567711 where: bonds (distance) C4'-P energy: -115.915 bonds (distance) P-C4' energy: -108.007 flat angles C4'-P-C4' energy: -139.599 flat angles P-C4'-P energy: -95.480 tors. eta vs tors. theta energy: -180.568 Dist. restrs. and SS energy: 2.747 (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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1739.959822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.959822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.060085 (E_RNA) where: Base-Base interactions energy: -1141.095 where: short stacking energy: -498.736 Base-Backbone interact. energy: -4.451 local terms energy: -596.513792 where: bonds (distance) C4'-P energy: -122.977 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -89.876 tors. eta vs tors. theta energy: -136.501 Dist. restrs. and SS energy: 2.100 (S_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: 422 Temperature: 1.200000 Total energy: -1549.386991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.386991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.951384 (E_RNA) where: Base-Base interactions energy: -1021.719 where: short stacking energy: -446.121 Base-Backbone interact. energy: -1.786 local terms energy: -530.446420 where: bonds (distance) C4'-P energy: -96.698 bonds (distance) P-C4' energy: -120.835 flat angles C4'-P-C4' energy: -113.423 flat angles P-C4'-P energy: -62.917 tors. eta vs tors. theta energy: -136.574 Dist. restrs. and SS energy: 4.564 (S_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: 422 Temperature: 1.250000 Total energy: -1476.280952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.280952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.746081 (E_RNA) where: Base-Base interactions energy: -967.346 where: short stacking energy: -429.521 Base-Backbone interact. energy: -1.605 local terms energy: -514.794606 where: bonds (distance) C4'-P energy: -105.229 bonds (distance) P-C4' energy: -114.414 flat angles C4'-P-C4' energy: -114.869 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -124.989 Dist. restrs. and SS energy: 7.465 (S_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: 422 Temperature: 1.300000 Total energy: -1370.708193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.708193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.284114 (E_RNA) where: Base-Base interactions energy: -889.974 where: short stacking energy: -373.089 Base-Backbone interact. energy: 3.438 local terms energy: -487.748144 where: bonds (distance) C4'-P energy: -118.378 bonds (distance) P-C4' energy: -112.512 flat angles C4'-P-C4' energy: -108.804 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: 3.576 (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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1327.304269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.304269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.583697 (E_RNA) where: Base-Base interactions energy: -828.508 where: short stacking energy: -353.243 Base-Backbone interact. energy: -1.627 local terms energy: -510.449237 where: bonds (distance) C4'-P energy: -115.913 bonds (distance) P-C4' energy: -115.587 flat angles C4'-P-C4' energy: -109.998 flat angles P-C4'-P energy: -76.389 tors. eta vs tors. theta energy: -92.563 Dist. restrs. and SS energy: 13.279 (S_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: 423 Temperature: 0.900000 Total energy: -2460.990105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.990105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.837532 (E_RNA) where: Base-Base interactions energy: -1696.331 where: short stacking energy: -705.110 Base-Backbone interact. energy: -2.390 local terms energy: -767.116653 where: bonds (distance) C4'-P energy: -133.927 bonds (distance) P-C4' energy: -143.409 flat angles C4'-P-C4' energy: -159.212 flat angles P-C4'-P energy: -115.710 tors. eta vs tors. theta energy: -214.859 Dist. restrs. and SS energy: 4.847 (S_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: -2328.262037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.262037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.660532 (E_RNA) where: Base-Base interactions energy: -1600.027 where: short stacking energy: -651.712 Base-Backbone interact. energy: -5.137 local terms energy: -729.496026 where: bonds (distance) C4'-P energy: -125.627 bonds (distance) P-C4' energy: -131.528 flat angles C4'-P-C4' energy: -159.959 flat angles P-C4'-P energy: -101.687 tors. eta vs tors. theta energy: -210.695 Dist. restrs. and SS energy: 6.398 (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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2224.302287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.302287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.102605 (E_RNA) where: Base-Base interactions energy: -1499.212 where: short stacking energy: -661.403 Base-Backbone interact. energy: -1.711 local terms energy: -728.179445 where: bonds (distance) C4'-P energy: -122.806 bonds (distance) P-C4' energy: -125.413 flat angles C4'-P-C4' energy: -163.433 flat angles P-C4'-P energy: -112.019 tors. eta vs tors. theta energy: -204.508 Dist. restrs. and SS energy: 4.800 (S_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: 423 Temperature: 1.050000 Total energy: -2149.985101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.985101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.588527 (E_RNA) where: Base-Base interactions energy: -1454.036 where: short stacking energy: -635.972 Base-Backbone interact. energy: -2.520 local terms energy: -698.032844 where: bonds (distance) C4'-P energy: -133.162 bonds (distance) P-C4' energy: -130.181 flat angles C4'-P-C4' energy: -139.491 flat angles P-C4'-P energy: -96.005 tors. eta vs tors. theta energy: -199.195 Dist. restrs. and SS energy: 4.603 (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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2002.403334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.403334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.308544 (E_RNA) where: Base-Base interactions energy: -1348.302 where: short stacking energy: -582.569 Base-Backbone interact. energy: -0.454 local terms energy: -655.551751 where: bonds (distance) C4'-P energy: -106.949 bonds (distance) P-C4' energy: -140.379 flat angles C4'-P-C4' energy: -144.927 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -174.327 Dist. restrs. and SS energy: 1.905 (S_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: 423 Temperature: 1.150000 Total energy: -1746.367443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.367443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.270676 (E_RNA) where: Base-Base interactions energy: -1154.617 where: short stacking energy: -497.102 Base-Backbone interact. energy: 8.748 local terms energy: -602.401714 where: bonds (distance) C4'-P energy: -120.343 bonds (distance) P-C4' energy: -117.314 flat angles C4'-P-C4' energy: -145.504 flat angles P-C4'-P energy: -73.515 tors. eta vs tors. theta energy: -145.726 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1612.142269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.142269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.089098 (E_RNA) where: Base-Base interactions energy: -1050.632 where: short stacking energy: -430.705 Base-Backbone interact. energy: 1.106 local terms energy: -564.563319 where: bonds (distance) C4'-P energy: -112.543 bonds (distance) P-C4' energy: -113.687 flat angles C4'-P-C4' energy: -135.992 flat angles P-C4'-P energy: -93.917 tors. eta vs tors. theta energy: -108.425 Dist. restrs. and SS energy: 1.947 (S_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: 423 Temperature: 1.250000 Total energy: -1487.976985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.976985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.436250 (E_RNA) where: Base-Base interactions energy: -968.253 where: short stacking energy: -417.703 Base-Backbone interact. energy: -3.556 local terms energy: -523.626454 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -127.663 flat angles C4'-P-C4' energy: -122.099 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -110.458 Dist. restrs. and SS energy: 7.459 (S_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: -1403.277007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.277007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.001292 (E_RNA) where: Base-Base interactions energy: -928.973 where: short stacking energy: -367.969 Base-Backbone interact. energy: -4.766 local terms energy: -479.261902 where: bonds (distance) C4'-P energy: -107.658 bonds (distance) P-C4' energy: -117.351 flat angles C4'-P-C4' energy: -122.873 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 9.724 (S_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: -1298.183991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.183991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.567234 (E_RNA) where: Base-Base interactions energy: -796.522 where: short stacking energy: -343.945 Base-Backbone interact. energy: 1.420 local terms energy: -508.465970 where: bonds (distance) C4'-P energy: -116.641 bonds (distance) P-C4' energy: -125.089 flat angles C4'-P-C4' energy: -114.246 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -91.025 Dist. restrs. and SS energy: 5.383 (S_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: 424 Temperature: 0.900000 Total energy: -2418.926632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.926632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.460719 (E_RNA) where: Base-Base interactions energy: -1654.748 where: short stacking energy: -687.902 Base-Backbone interact. energy: -5.784 local terms energy: -763.929086 where: bonds (distance) C4'-P energy: -125.454 bonds (distance) P-C4' energy: -151.384 flat angles C4'-P-C4' energy: -165.564 flat angles P-C4'-P energy: -108.213 tors. eta vs tors. theta energy: -213.314 Dist. restrs. and SS energy: 5.534 (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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2355.131108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.131108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.466132 (E_RNA) where: Base-Base interactions energy: -1625.987 where: short stacking energy: -688.622 Base-Backbone interact. energy: -4.061 local terms energy: -732.418305 where: bonds (distance) C4'-P energy: -139.766 bonds (distance) P-C4' energy: -120.658 flat angles C4'-P-C4' energy: -150.611 flat angles P-C4'-P energy: -111.286 tors. eta vs tors. theta energy: -210.098 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2194.681173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.681173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.170207 (E_RNA) where: Base-Base interactions energy: -1480.368 where: short stacking energy: -611.474 Base-Backbone interact. energy: 2.037 local terms energy: -722.839371 where: bonds (distance) C4'-P energy: -131.066 bonds (distance) P-C4' energy: -150.336 flat angles C4'-P-C4' energy: -142.946 flat angles P-C4'-P energy: -106.845 tors. eta vs tors. theta energy: -191.646 Dist. restrs. and SS energy: 6.489 (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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2153.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.517430 (E_RNA) where: Base-Base interactions energy: -1456.945 where: short stacking energy: -606.960 Base-Backbone interact. energy: 1.806 local terms energy: -703.378507 where: bonds (distance) C4'-P energy: -131.558 bonds (distance) P-C4' energy: -137.239 flat angles C4'-P-C4' energy: -141.712 flat angles P-C4'-P energy: -98.539 tors. eta vs tors. theta energy: -194.330 Dist. restrs. and SS energy: 4.568 (S_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: 424 Temperature: 1.100000 Total energy: -1999.162322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.162322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.283355 (E_RNA) where: Base-Base interactions energy: -1356.513 where: short stacking energy: -561.268 Base-Backbone interact. energy: -2.149 local terms energy: -642.621104 where: bonds (distance) C4'-P energy: -112.997 bonds (distance) P-C4' energy: -123.111 flat angles C4'-P-C4' energy: -143.594 flat angles P-C4'-P energy: -98.596 tors. eta vs tors. theta energy: -164.323 Dist. restrs. and SS energy: 2.121 (S_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: 424 Temperature: 1.150000 Total energy: -1815.041258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.041258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.303210 (E_RNA) where: Base-Base interactions energy: -1199.742 where: short stacking energy: -529.767 Base-Backbone interact. energy: -3.345 local terms energy: -614.215687 where: bonds (distance) C4'-P energy: -103.525 bonds (distance) P-C4' energy: -123.270 flat angles C4'-P-C4' energy: -147.176 flat angles P-C4'-P energy: -89.313 tors. eta vs tors. theta energy: -150.931 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1556.754534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.754534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.698113 (E_RNA) where: Base-Base interactions energy: -1011.676 where: short stacking energy: -459.124 Base-Backbone interact. energy: -0.560 local terms energy: -547.462057 where: bonds (distance) C4'-P energy: -108.889 bonds (distance) P-C4' energy: -112.078 flat angles C4'-P-C4' energy: -121.825 flat angles P-C4'-P energy: -78.813 tors. eta vs tors. theta energy: -125.857 Dist. restrs. and SS energy: 2.944 (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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1552.119734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.012714 (E_RNA) where: Base-Base interactions energy: -1015.925 where: short stacking energy: -411.274 Base-Backbone interact. energy: -2.361 local terms energy: -536.726533 where: bonds (distance) C4'-P energy: -122.081 bonds (distance) P-C4' energy: -125.815 flat angles C4'-P-C4' energy: -115.016 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -90.853 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1378.110329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.110329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.721740 (E_RNA) where: Base-Base interactions energy: -915.066 where: short stacking energy: -365.688 Base-Backbone interact. energy: 8.237 local terms energy: -476.893232 where: bonds (distance) C4'-P energy: -94.464 bonds (distance) P-C4' energy: -103.299 flat angles C4'-P-C4' energy: -126.076 flat angles P-C4'-P energy: -64.018 tors. eta vs tors. theta energy: -89.035 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1185.971994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.971994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.285420 (E_RNA) where: Base-Base interactions energy: -756.226 where: short stacking energy: -300.629 Base-Backbone interact. energy: 2.908 local terms energy: -445.967324 where: bonds (distance) C4'-P energy: -123.114 bonds (distance) P-C4' energy: -116.890 flat angles C4'-P-C4' energy: -103.617 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 13.313 (S_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: 425 Temperature: 0.900000 Total energy: -2445.675884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.675884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.664066 (E_RNA) where: Base-Base interactions energy: -1674.020 where: short stacking energy: -682.191 Base-Backbone interact. energy: -9.241 local terms energy: -766.403264 where: bonds (distance) C4'-P energy: -146.358 bonds (distance) P-C4' energy: -146.360 flat angles C4'-P-C4' energy: -159.101 flat angles P-C4'-P energy: -105.417 tors. eta vs tors. theta energy: -209.167 Dist. restrs. and SS energy: 3.988 (S_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: -2357.645202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.645202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.857893 (E_RNA) where: Base-Base interactions energy: -1602.536 where: short stacking energy: -682.381 Base-Backbone interact. energy: -2.769 local terms energy: -761.553251 where: bonds (distance) C4'-P energy: -144.785 bonds (distance) P-C4' energy: -145.589 flat angles C4'-P-C4' energy: -151.220 flat angles P-C4'-P energy: -110.261 tors. eta vs tors. theta energy: -209.698 Dist. restrs. and SS energy: 9.213 (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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2249.311753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.311753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.497037 (E_RNA) where: Base-Base interactions energy: -1532.712 where: short stacking energy: -658.337 Base-Backbone interact. energy: -1.131 local terms energy: -719.654305 where: bonds (distance) C4'-P energy: -132.623 bonds (distance) P-C4' energy: -122.201 flat angles C4'-P-C4' energy: -159.704 flat angles P-C4'-P energy: -99.938 tors. eta vs tors. theta energy: -205.188 Dist. restrs. and SS energy: 4.185 (S_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: 425 Temperature: 1.050000 Total energy: -2153.614397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.614397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.779829 (E_RNA) where: Base-Base interactions energy: -1459.968 where: short stacking energy: -622.133 Base-Backbone interact. energy: -0.750 local terms energy: -698.061798 where: bonds (distance) C4'-P energy: -133.428 bonds (distance) P-C4' energy: -121.887 flat angles C4'-P-C4' energy: -147.763 flat angles P-C4'-P energy: -97.568 tors. eta vs tors. theta energy: -197.415 Dist. restrs. and SS energy: 5.165 (S_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: 425 Temperature: 1.100000 Total energy: -1988.666459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.666459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.040393 (E_RNA) where: Base-Base interactions energy: -1375.674 where: short stacking energy: -568.687 Base-Backbone interact. energy: -0.443 local terms energy: -617.923043 where: bonds (distance) C4'-P energy: -113.722 bonds (distance) P-C4' energy: -125.433 flat angles C4'-P-C4' energy: -133.052 flat angles P-C4'-P energy: -81.482 tors. eta vs tors. theta energy: -164.234 Dist. restrs. and SS energy: 5.374 (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: 425 Temperature: 1.150000 Total energy: -1737.911094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.911094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.942369 (E_RNA) where: Base-Base interactions energy: -1145.567 where: short stacking energy: -499.460 Base-Backbone interact. energy: 4.563 local terms energy: -599.938444 where: bonds (distance) C4'-P energy: -119.541 bonds (distance) P-C4' energy: -123.332 flat angles C4'-P-C4' energy: -141.189 flat angles P-C4'-P energy: -85.472 tors. eta vs tors. theta energy: -130.404 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1553.359979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.359979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.999704 (E_RNA) where: Base-Base interactions energy: -1025.352 where: short stacking energy: -437.031 Base-Backbone interact. energy: -3.430 local terms energy: -528.216939 where: bonds (distance) C4'-P energy: -123.087 bonds (distance) P-C4' energy: -96.847 flat angles C4'-P-C4' energy: -137.674 flat angles P-C4'-P energy: -65.557 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: 3.640 (S_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: 425 Temperature: 1.250000 Total energy: -1553.947590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.947590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.630391 (E_RNA) where: Base-Base interactions energy: -1044.888 where: short stacking energy: -432.231 Base-Backbone interact. energy: 1.033 local terms energy: -511.774570 where: bonds (distance) C4'-P energy: -102.825 bonds (distance) P-C4' energy: -118.668 flat angles C4'-P-C4' energy: -103.266 flat angles P-C4'-P energy: -79.437 tors. eta vs tors. theta energy: -107.579 Dist. restrs. and SS energy: 1.683 (S_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: -1413.825710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.825710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.718659 (E_RNA) where: Base-Base interactions energy: -924.352 where: short stacking energy: -362.857 Base-Backbone interact. energy: 1.781 local terms energy: -498.147067 where: bonds (distance) C4'-P energy: -123.761 bonds (distance) P-C4' energy: -120.283 flat angles C4'-P-C4' energy: -109.775 flat angles P-C4'-P energy: -72.697 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: 6.893 (S_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: -1244.346865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.346865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.431669 (E_RNA) where: Base-Base interactions energy: -812.422 where: short stacking energy: -352.504 Base-Backbone interact. energy: 0.707 local terms energy: -445.717123 where: bonds (distance) C4'-P energy: -105.280 bonds (distance) P-C4' energy: -106.104 flat angles C4'-P-C4' energy: -113.522 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 13.085 (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: 426 Temperature: 0.900000 Total energy: -2462.564711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.406211 (E_RNA) where: Base-Base interactions energy: -1701.794 where: short stacking energy: -688.260 Base-Backbone interact. energy: -6.304 local terms energy: -758.307743 where: bonds (distance) C4'-P energy: -130.334 bonds (distance) P-C4' energy: -146.376 flat angles C4'-P-C4' energy: -153.400 flat angles P-C4'-P energy: -104.362 tors. eta vs tors. theta energy: -223.836 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2350.631389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.631389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.988152 (E_RNA) where: Base-Base interactions energy: -1595.111 where: short stacking energy: -693.421 Base-Backbone interact. energy: -1.656 local terms energy: -762.221545 where: bonds (distance) C4'-P energy: -134.629 bonds (distance) P-C4' energy: -133.717 flat angles C4'-P-C4' energy: -162.848 flat angles P-C4'-P energy: -111.611 tors. eta vs tors. theta energy: -219.417 Dist. restrs. and SS energy: 8.357 (S_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: 426 Temperature: 1.000000 Total energy: -2216.549509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.549509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.745269 (E_RNA) where: Base-Base interactions energy: -1513.919 where: short stacking energy: -649.923 Base-Backbone interact. energy: -3.957 local terms energy: -703.868739 where: bonds (distance) C4'-P energy: -128.323 bonds (distance) P-C4' energy: -125.829 flat angles C4'-P-C4' energy: -157.370 flat angles P-C4'-P energy: -96.015 tors. eta vs tors. theta energy: -196.332 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2132.684080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.684080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.150447 (E_RNA) where: Base-Base interactions energy: -1451.987 where: short stacking energy: -618.052 Base-Backbone interact. energy: -3.807 local terms energy: -681.356406 where: bonds (distance) C4'-P energy: -112.360 bonds (distance) P-C4' energy: -123.076 flat angles C4'-P-C4' energy: -154.287 flat angles P-C4'-P energy: -101.658 tors. eta vs tors. theta energy: -189.975 Dist. restrs. and SS energy: 4.466 (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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1987.277166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.277166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.804168 (E_RNA) where: Base-Base interactions energy: -1340.339 where: short stacking energy: -560.811 Base-Backbone interact. energy: 0.555 local terms energy: -650.020951 where: bonds (distance) C4'-P energy: -127.688 bonds (distance) P-C4' energy: -132.191 flat angles C4'-P-C4' energy: -131.335 flat angles P-C4'-P energy: -85.245 tors. eta vs tors. theta energy: -173.563 Dist. restrs. and SS energy: 2.527 (S_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: 426 Temperature: 1.150000 Total energy: -1754.198973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.198973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.552347 (E_RNA) where: Base-Base interactions energy: -1152.480 where: short stacking energy: -496.083 Base-Backbone interact. energy: -4.253 local terms energy: -598.819922 where: bonds (distance) C4'-P energy: -107.328 bonds (distance) P-C4' energy: -126.537 flat angles C4'-P-C4' energy: -141.932 flat angles P-C4'-P energy: -92.563 tors. eta vs tors. theta energy: -130.460 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1603.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.426258 (E_RNA) where: Base-Base interactions energy: -1038.723 where: short stacking energy: -440.470 Base-Backbone interact. energy: 1.427 local terms energy: -571.130393 where: bonds (distance) C4'-P energy: -119.746 bonds (distance) P-C4' energy: -130.339 flat angles C4'-P-C4' energy: -129.821 flat angles P-C4'-P energy: -84.236 tors. eta vs tors. theta energy: -106.988 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1487.248710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.248710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.564480 (E_RNA) where: Base-Base interactions energy: -957.551 where: short stacking energy: -391.338 Base-Backbone interact. energy: -0.116 local terms energy: -535.897392 where: bonds (distance) C4'-P energy: -109.992 bonds (distance) P-C4' energy: -122.722 flat angles C4'-P-C4' energy: -130.942 flat angles P-C4'-P energy: -68.750 tors. eta vs tors. theta energy: -103.492 Dist. restrs. and SS energy: 6.316 (S_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: -1410.991280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.991280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.259841 (E_RNA) where: Base-Base interactions energy: -912.300 where: short stacking energy: -391.546 Base-Backbone interact. energy: 4.176 local terms energy: -509.136354 where: bonds (distance) C4'-P energy: -122.814 bonds (distance) P-C4' energy: -125.540 flat angles C4'-P-C4' energy: -111.832 flat angles P-C4'-P energy: -68.284 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 6.269 (S_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: -1175.510727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.510727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.116747 (E_RNA) where: Base-Base interactions energy: -765.592 where: short stacking energy: -308.491 Base-Backbone interact. energy: 3.442 local terms energy: -436.967574 where: bonds (distance) C4'-P energy: -111.874 bonds (distance) P-C4' energy: -93.753 flat angles C4'-P-C4' energy: -107.946 flat angles P-C4'-P energy: -70.331 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 23.606 (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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2483.202244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.451863 (E_RNA) where: Base-Base interactions energy: -1722.755 where: short stacking energy: -700.963 Base-Backbone interact. energy: -2.978 local terms energy: -761.718459 where: bonds (distance) C4'-P energy: -142.246 bonds (distance) P-C4' energy: -139.040 flat angles C4'-P-C4' energy: -159.064 flat angles P-C4'-P energy: -100.942 tors. eta vs tors. theta energy: -220.426 Dist. restrs. and SS energy: 4.250 (S_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: -2377.532838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.472532 (E_RNA) where: Base-Base interactions energy: -1610.625 where: short stacking energy: -700.393 Base-Backbone interact. energy: -1.476 local terms energy: -773.371557 where: bonds (distance) C4'-P energy: -140.994 bonds (distance) P-C4' energy: -138.088 flat angles C4'-P-C4' energy: -161.754 flat angles P-C4'-P energy: -112.755 tors. eta vs tors. theta energy: -219.781 Dist. restrs. and SS energy: 7.940 (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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2258.878232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.878232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.840391 (E_RNA) where: Base-Base interactions energy: -1549.357 where: short stacking energy: -670.338 Base-Backbone interact. energy: -3.874 local terms energy: -709.609001 where: bonds (distance) C4'-P energy: -129.700 bonds (distance) P-C4' energy: -127.970 flat angles C4'-P-C4' energy: -135.413 flat angles P-C4'-P energy: -110.829 tors. eta vs tors. theta energy: -205.697 Dist. restrs. and SS energy: 3.962 (S_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: 427 Temperature: 1.050000 Total energy: -2095.618936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.618936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.012027 (E_RNA) where: Base-Base interactions energy: -1423.487 where: short stacking energy: -618.764 Base-Backbone interact. energy: -2.810 local terms energy: -674.715410 where: bonds (distance) C4'-P energy: -135.485 bonds (distance) P-C4' energy: -124.562 flat angles C4'-P-C4' energy: -139.629 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -184.236 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: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1947.521543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.521543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.006417 (E_RNA) where: Base-Base interactions energy: -1311.081 where: short stacking energy: -539.884 Base-Backbone interact. energy: -0.874 local terms energy: -642.051241 where: bonds (distance) C4'-P energy: -124.584 bonds (distance) P-C4' energy: -117.979 flat angles C4'-P-C4' energy: -148.649 flat angles P-C4'-P energy: -79.010 tors. eta vs tors. theta energy: -171.830 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1807.920067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.920067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.966460 (E_RNA) where: Base-Base interactions energy: -1188.593 where: short stacking energy: -494.124 Base-Backbone interact. energy: -3.069 local terms energy: -617.303881 where: bonds (distance) C4'-P energy: -130.336 bonds (distance) P-C4' energy: -127.744 flat angles C4'-P-C4' energy: -151.939 flat angles P-C4'-P energy: -80.760 tors. eta vs tors. theta energy: -126.525 Dist. restrs. and SS energy: 1.046 (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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1598.684716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.684716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.328829 (E_RNA) where: Base-Base interactions energy: -1021.411 where: short stacking energy: -409.069 Base-Backbone interact. energy: -4.558 local terms energy: -574.359838 where: bonds (distance) C4'-P energy: -119.065 bonds (distance) P-C4' energy: -124.462 flat angles C4'-P-C4' energy: -142.379 flat angles P-C4'-P energy: -87.605 tors. eta vs tors. theta energy: -100.849 Dist. restrs. and SS energy: 1.644 (S_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: -1505.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.305768 (E_RNA) where: Base-Base interactions energy: -1002.792 where: short stacking energy: -415.444 Base-Backbone interact. energy: -0.872 local terms energy: -506.641898 where: bonds (distance) C4'-P energy: -97.765 bonds (distance) P-C4' energy: -115.857 flat angles C4'-P-C4' energy: -126.239 flat angles P-C4'-P energy: -62.863 tors. eta vs tors. theta energy: -103.917 Dist. restrs. and SS energy: 4.545 (S_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: -1383.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.340403 (E_RNA) where: Base-Base interactions energy: -878.882 where: short stacking energy: -366.252 Base-Backbone interact. energy: -2.088 local terms energy: -509.370160 where: bonds (distance) C4'-P energy: -106.811 bonds (distance) P-C4' energy: -127.278 flat angles C4'-P-C4' energy: -113.260 flat angles P-C4'-P energy: -83.339 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: 6.960 (S_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: -1221.751422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.751422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.622823 (E_RNA) where: Base-Base interactions energy: -763.854 where: short stacking energy: -324.485 Base-Backbone interact. energy: -4.594 local terms energy: -472.174907 where: bonds (distance) C4'-P energy: -126.436 bonds (distance) P-C4' energy: -133.465 flat angles C4'-P-C4' energy: -95.557 flat angles P-C4'-P energy: -68.233 tors. eta vs tors. theta energy: -48.483 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2465.304536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.304536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.637176 (E_RNA) where: Base-Base interactions energy: -1698.780 where: short stacking energy: -705.532 Base-Backbone interact. energy: -5.195 local terms energy: -766.661420 where: bonds (distance) C4'-P energy: -130.083 bonds (distance) P-C4' energy: -137.189 flat angles C4'-P-C4' energy: -159.661 flat angles P-C4'-P energy: -111.754 tors. eta vs tors. theta energy: -227.976 Dist. restrs. and SS energy: 5.333 (S_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: -2351.250621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.250621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.582436 (E_RNA) where: Base-Base interactions energy: -1587.600 where: short stacking energy: -682.007 Base-Backbone interact. energy: -3.513 local terms energy: -766.469364 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -140.669 flat angles C4'-P-C4' energy: -156.293 flat angles P-C4'-P energy: -108.724 tors. eta vs tors. theta energy: -220.926 Dist. restrs. and SS energy: 6.332 (S_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: 428 Temperature: 1.000000 Total energy: -2244.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.733363 (E_RNA) where: Base-Base interactions energy: -1557.157 where: short stacking energy: -672.015 Base-Backbone interact. energy: -0.466 local terms energy: -692.110376 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -127.776 flat angles C4'-P-C4' energy: -151.750 flat angles P-C4'-P energy: -95.378 tors. eta vs tors. theta energy: -199.696 Dist. restrs. and SS energy: 5.014 (S_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: 428 Temperature: 1.050000 Total energy: -2144.809320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.809320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.679395 (E_RNA) where: Base-Base interactions energy: -1457.700 where: short stacking energy: -626.440 Base-Backbone interact. energy: -1.161 local terms energy: -691.817974 where: bonds (distance) C4'-P energy: -124.368 bonds (distance) P-C4' energy: -122.652 flat angles C4'-P-C4' energy: -148.495 flat angles P-C4'-P energy: -96.547 tors. eta vs tors. theta energy: -199.756 Dist. restrs. and SS energy: 5.870 (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: 428 Temperature: 1.100000 Total energy: -1940.710297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.710297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.494342 (E_RNA) where: Base-Base interactions energy: -1317.469 where: short stacking energy: -574.967 Base-Backbone interact. energy: -2.457 local terms energy: -627.568521 where: bonds (distance) C4'-P energy: -114.330 bonds (distance) P-C4' energy: -126.557 flat angles C4'-P-C4' energy: -136.968 flat angles P-C4'-P energy: -91.038 tors. eta vs tors. theta energy: -158.675 Dist. restrs. and SS energy: 6.784 (S_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: 428 Temperature: 1.150000 Total energy: -1771.261430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.261430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.301972 (E_RNA) where: Base-Base interactions energy: -1181.734 where: short stacking energy: -489.729 Base-Backbone interact. energy: 2.041 local terms energy: -593.608741 where: bonds (distance) C4'-P energy: -134.652 bonds (distance) P-C4' energy: -121.409 flat angles C4'-P-C4' energy: -122.960 flat angles P-C4'-P energy: -77.833 tors. eta vs tors. theta energy: -136.755 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1565.984805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.984805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.392458 (E_RNA) where: Base-Base interactions energy: -1016.331 where: short stacking energy: -443.998 Base-Backbone interact. energy: -3.231 local terms energy: -550.830502 where: bonds (distance) C4'-P energy: -103.731 bonds (distance) P-C4' energy: -118.902 flat angles C4'-P-C4' energy: -127.351 flat angles P-C4'-P energy: -79.150 tors. eta vs tors. theta energy: -121.697 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1547.985488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.985488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.536116 (E_RNA) where: Base-Base interactions energy: -1011.190 where: short stacking energy: -428.685 Base-Backbone interact. energy: -5.033 local terms energy: -540.314011 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -132.354 flat angles P-C4'-P energy: -85.834 tors. eta vs tors. theta energy: -104.619 Dist. restrs. and SS energy: 8.551 (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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1273.305112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.305112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.060010 (E_RNA) where: Base-Base interactions energy: -826.474 where: short stacking energy: -384.804 Base-Backbone interact. energy: 3.505 local terms energy: -460.090863 where: bonds (distance) C4'-P energy: -100.388 bonds (distance) P-C4' energy: -99.966 flat angles C4'-P-C4' energy: -116.673 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -88.674 Dist. restrs. and SS energy: 9.755 (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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1334.430595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.430595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.760013 (E_RNA) where: Base-Base interactions energy: -874.054 where: short stacking energy: -396.505 Base-Backbone interact. energy: 4.355 local terms energy: -476.061003 where: bonds (distance) C4'-P energy: -114.338 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -114.222 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -92.651 Dist. restrs. and SS energy: 11.329 (S_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: 429 Temperature: 0.900000 Total energy: -2444.676037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.676037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.611675 (E_RNA) where: Base-Base interactions energy: -1697.217 where: short stacking energy: -717.615 Base-Backbone interact. energy: -7.787 local terms energy: -743.607308 where: bonds (distance) C4'-P energy: -126.161 bonds (distance) P-C4' energy: -135.946 flat angles C4'-P-C4' energy: -159.104 flat angles P-C4'-P energy: -102.733 tors. eta vs tors. theta energy: -219.663 Dist. restrs. and SS energy: 3.936 (S_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: -2371.546569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.546569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.322213 (E_RNA) where: Base-Base interactions energy: -1600.423 where: short stacking energy: -686.498 Base-Backbone interact. energy: -2.477 local terms energy: -774.422004 where: bonds (distance) C4'-P energy: -135.828 bonds (distance) P-C4' energy: -151.836 flat angles C4'-P-C4' energy: -152.458 flat angles P-C4'-P energy: -99.482 tors. eta vs tors. theta energy: -234.818 Dist. restrs. and SS energy: 5.776 (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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2225.391527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.391527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.663794 (E_RNA) where: Base-Base interactions energy: -1522.000 where: short stacking energy: -652.526 Base-Backbone interact. energy: -3.475 local terms energy: -706.187958 where: bonds (distance) C4'-P energy: -127.997 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -136.282 flat angles P-C4'-P energy: -99.868 tors. eta vs tors. theta energy: -204.078 Dist. restrs. and SS energy: 6.272 (S_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: 429 Temperature: 1.050000 Total energy: -2207.229720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.229720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.597256 (E_RNA) where: Base-Base interactions energy: -1532.102 where: short stacking energy: -641.436 Base-Backbone interact. energy: 1.961 local terms energy: -684.456116 where: bonds (distance) C4'-P energy: -123.477 bonds (distance) P-C4' energy: -124.298 flat angles C4'-P-C4' energy: -160.950 flat angles P-C4'-P energy: -85.983 tors. eta vs tors. theta energy: -189.749 Dist. restrs. and SS energy: 7.368 (S_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: 429 Temperature: 1.100000 Total energy: -1970.929164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.929164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.493780 (E_RNA) where: Base-Base interactions energy: -1314.926 where: short stacking energy: -547.092 Base-Backbone interact. energy: -2.644 local terms energy: -658.923175 where: bonds (distance) C4'-P energy: -112.441 bonds (distance) P-C4' energy: -126.188 flat angles C4'-P-C4' energy: -138.992 flat angles P-C4'-P energy: -101.324 tors. eta vs tors. theta energy: -179.979 Dist. restrs. and SS energy: 5.565 (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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1799.343093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.343093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.306246 (E_RNA) where: Base-Base interactions energy: -1199.367 where: short stacking energy: -498.013 Base-Backbone interact. energy: -0.828 local terms energy: -601.110618 where: bonds (distance) C4'-P energy: -114.115 bonds (distance) P-C4' energy: -136.473 flat angles C4'-P-C4' energy: -143.761 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -123.453 Dist. restrs. and SS energy: 1.963 (S_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: 429 Temperature: 1.200000 Total energy: -1543.420839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.420839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.808496 (E_RNA) where: Base-Base interactions energy: -1007.000 where: short stacking energy: -429.548 Base-Backbone interact. energy: 0.823 local terms energy: -540.632226 where: bonds (distance) C4'-P energy: -106.106 bonds (distance) P-C4' energy: -129.947 flat angles C4'-P-C4' energy: -124.822 flat angles P-C4'-P energy: -79.320 tors. eta vs tors. theta energy: -100.437 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1591.788269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.788269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.031049 (E_RNA) where: Base-Base interactions energy: -1037.046 where: short stacking energy: -434.298 Base-Backbone interact. energy: -2.163 local terms energy: -554.822091 where: bonds (distance) C4'-P energy: -114.257 bonds (distance) P-C4' energy: -134.962 flat angles C4'-P-C4' energy: -111.847 flat angles P-C4'-P energy: -78.572 tors. eta vs tors. theta energy: -115.184 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1344.940003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.940003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.850120 (E_RNA) where: Base-Base interactions energy: -879.498 where: short stacking energy: -377.584 Base-Backbone interact. energy: 0.303 local terms energy: -472.655347 where: bonds (distance) C4'-P energy: -111.757 bonds (distance) P-C4' energy: -103.201 flat angles C4'-P-C4' energy: -117.859 flat angles P-C4'-P energy: -69.142 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 6.910 (S_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: 429 Temperature: 1.350000 Total energy: -1311.471129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.471129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.260424 (E_RNA) where: Base-Base interactions energy: -824.080 where: short stacking energy: -344.809 Base-Backbone interact. energy: -0.014 local terms energy: -506.166290 where: bonds (distance) C4'-P energy: -115.700 bonds (distance) P-C4' energy: -128.713 flat angles C4'-P-C4' energy: -92.192 flat angles P-C4'-P energy: -78.140 tors. eta vs tors. theta energy: -91.421 Dist. restrs. and SS energy: 18.789 (S_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: 430 Temperature: 0.900000 Total energy: -2442.337336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.337336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.512993 (E_RNA) where: Base-Base interactions energy: -1695.487 where: short stacking energy: -707.834 Base-Backbone interact. energy: -4.868 local terms energy: -748.157952 where: bonds (distance) C4'-P energy: -137.407 bonds (distance) P-C4' energy: -138.154 flat angles C4'-P-C4' energy: -150.205 flat angles P-C4'-P energy: -94.991 tors. eta vs tors. theta energy: -227.401 Dist. restrs. and SS energy: 6.176 (S_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: -2345.286360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.286360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.529161 (E_RNA) where: Base-Base interactions energy: -1619.265 where: short stacking energy: -691.867 Base-Backbone interact. energy: -4.963 local terms energy: -729.301395 where: bonds (distance) C4'-P energy: -113.329 bonds (distance) P-C4' energy: -149.707 flat angles C4'-P-C4' energy: -145.221 flat angles P-C4'-P energy: -105.688 tors. eta vs tors. theta energy: -215.356 Dist. restrs. and SS energy: 8.243 (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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2247.185775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.185775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.952660 (E_RNA) where: Base-Base interactions energy: -1548.653 where: short stacking energy: -667.336 Base-Backbone interact. energy: -0.446 local terms energy: -703.853440 where: bonds (distance) C4'-P energy: -119.263 bonds (distance) P-C4' energy: -127.430 flat angles C4'-P-C4' energy: -158.393 flat angles P-C4'-P energy: -91.998 tors. eta vs tors. theta energy: -206.769 Dist. restrs. and SS energy: 5.767 (S_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: 430 Temperature: 1.050000 Total energy: -2207.274170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.939360 (E_RNA) where: Base-Base interactions energy: -1476.935 where: short stacking energy: -645.273 Base-Backbone interact. energy: -2.055 local terms energy: -732.948548 where: bonds (distance) C4'-P energy: -139.363 bonds (distance) P-C4' energy: -130.742 flat angles C4'-P-C4' energy: -148.902 flat angles P-C4'-P energy: -115.230 tors. eta vs tors. theta energy: -198.711 Dist. restrs. and SS energy: 4.665 (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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1978.467035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.467035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.670993 (E_RNA) where: Base-Base interactions energy: -1303.939 where: short stacking energy: -548.778 Base-Backbone interact. energy: -3.302 local terms energy: -676.430459 where: bonds (distance) C4'-P energy: -129.855 bonds (distance) P-C4' energy: -144.683 flat angles C4'-P-C4' energy: -130.866 flat angles P-C4'-P energy: -104.229 tors. eta vs tors. theta energy: -166.798 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1793.029730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.029730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.910631 (E_RNA) where: Base-Base interactions energy: -1157.321 where: short stacking energy: -464.459 Base-Backbone interact. energy: -1.294 local terms energy: -636.295238 where: bonds (distance) C4'-P energy: -134.597 bonds (distance) P-C4' energy: -143.645 flat angles C4'-P-C4' energy: -135.394 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -134.836 Dist. restrs. and SS energy: 1.881 (S_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: 430 Temperature: 1.200000 Total energy: -1639.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.918710 (E_RNA) where: Base-Base interactions energy: -1069.055 where: short stacking energy: -459.604 Base-Backbone interact. energy: 0.602 local terms energy: -573.466514 where: bonds (distance) C4'-P energy: -119.141 bonds (distance) P-C4' energy: -118.551 flat angles C4'-P-C4' energy: -127.768 flat angles P-C4'-P energy: -85.835 tors. eta vs tors. theta energy: -122.171 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1560.044826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.044826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.078084 (E_RNA) where: Base-Base interactions energy: -1041.278 where: short stacking energy: -452.079 Base-Backbone interact. energy: -1.911 local terms energy: -527.888879 where: bonds (distance) C4'-P energy: -111.867 bonds (distance) P-C4' energy: -102.505 flat angles C4'-P-C4' energy: -122.622 flat angles P-C4'-P energy: -79.204 tors. eta vs tors. theta energy: -111.692 Dist. restrs. and SS energy: 11.033 (S_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: 430 Temperature: 1.300000 Total energy: -1356.080167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.080167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.049553 (E_RNA) where: Base-Base interactions energy: -886.861 where: short stacking energy: -400.251 Base-Backbone interact. energy: 3.294 local terms energy: -481.483139 where: bonds (distance) C4'-P energy: -116.554 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -115.896 flat angles P-C4'-P energy: -58.109 tors. eta vs tors. theta energy: -90.750 Dist. restrs. and SS energy: 8.969 (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: 430 Temperature: 1.350000 Total energy: -1336.853476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.853476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.699081 (E_RNA) where: Base-Base interactions energy: -869.599 where: short stacking energy: -379.277 Base-Backbone interact. energy: 3.851 local terms energy: -479.950894 where: bonds (distance) C4'-P energy: -80.691 bonds (distance) P-C4' energy: -114.671 flat angles C4'-P-C4' energy: -139.003 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: 8.846 (S_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: 431 Temperature: 0.900000 Total energy: -2481.720465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.720465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.279022 (E_RNA) where: Base-Base interactions energy: -1692.584 where: short stacking energy: -713.749 Base-Backbone interact. energy: -6.518 local terms energy: -786.176743 where: bonds (distance) C4'-P energy: -129.656 bonds (distance) P-C4' energy: -138.656 flat angles C4'-P-C4' energy: -169.819 flat angles P-C4'-P energy: -123.574 tors. eta vs tors. theta energy: -224.472 Dist. restrs. and SS energy: 3.559 (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: 431 Temperature: 0.950000 Total energy: -2370.924580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.924580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.977624 (E_RNA) where: Base-Base interactions energy: -1621.468 where: short stacking energy: -707.292 Base-Backbone interact. energy: -1.809 local terms energy: -754.700590 where: bonds (distance) C4'-P energy: -125.433 bonds (distance) P-C4' energy: -128.983 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -116.046 tors. eta vs tors. theta energy: -233.469 Dist. restrs. and SS energy: 7.053 (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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2231.925093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.925093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.380515 (E_RNA) where: Base-Base interactions energy: -1504.325 where: short stacking energy: -657.199 Base-Backbone interact. energy: -1.761 local terms energy: -731.295072 where: bonds (distance) C4'-P energy: -134.593 bonds (distance) P-C4' energy: -122.902 flat angles C4'-P-C4' energy: -160.724 flat angles P-C4'-P energy: -106.611 tors. eta vs tors. theta energy: -206.465 Dist. restrs. and SS energy: 5.455 (S_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: 431 Temperature: 1.050000 Total energy: -2177.986130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.986130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.941424 (E_RNA) where: Base-Base interactions energy: -1503.623 where: short stacking energy: -647.401 Base-Backbone interact. energy: -1.340 local terms energy: -678.977863 where: bonds (distance) C4'-P energy: -119.774 bonds (distance) P-C4' energy: -113.028 flat angles C4'-P-C4' energy: -159.622 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -187.106 Dist. restrs. and SS energy: 5.955 (S_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: 431 Temperature: 1.100000 Total energy: -2002.306820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.306820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.970214 (E_RNA) where: Base-Base interactions energy: -1344.326 where: short stacking energy: -570.507 Base-Backbone interact. energy: 3.206 local terms energy: -666.850576 where: bonds (distance) C4'-P energy: -121.491 bonds (distance) P-C4' energy: -146.254 flat angles C4'-P-C4' energy: -143.358 flat angles P-C4'-P energy: -86.591 tors. eta vs tors. theta energy: -169.157 Dist. restrs. and SS energy: 5.663 (S_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: 431 Temperature: 1.150000 Total energy: -1768.925750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.925750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.218169 (E_RNA) where: Base-Base interactions energy: -1144.396 where: short stacking energy: -505.049 Base-Backbone interact. energy: -4.304 local terms energy: -621.518597 where: bonds (distance) C4'-P energy: -126.350 bonds (distance) P-C4' energy: -124.829 flat angles C4'-P-C4' energy: -127.974 flat angles P-C4'-P energy: -98.512 tors. eta vs tors. theta energy: -143.855 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1635.366844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.143196 (E_RNA) where: Base-Base interactions energy: -1047.151 where: short stacking energy: -453.013 Base-Backbone interact. energy: -1.600 local terms energy: -588.392208 where: bonds (distance) C4'-P energy: -128.594 bonds (distance) P-C4' energy: -136.017 flat angles C4'-P-C4' energy: -125.953 flat angles P-C4'-P energy: -79.061 tors. eta vs tors. theta energy: -118.767 Dist. restrs. and SS energy: 1.776 (S_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: -1516.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.883790 (E_RNA) where: Base-Base interactions energy: -975.416 where: short stacking energy: -444.513 Base-Backbone interact. energy: -1.688 local terms energy: -544.780286 where: bonds (distance) C4'-P energy: -120.023 bonds (distance) P-C4' energy: -119.557 flat angles C4'-P-C4' energy: -115.945 flat angles P-C4'-P energy: -81.660 tors. eta vs tors. theta energy: -107.597 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1363.589554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.589554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.343076 (E_RNA) where: Base-Base interactions energy: -893.286 where: short stacking energy: -389.213 Base-Backbone interact. energy: -2.210 local terms energy: -474.847214 where: bonds (distance) C4'-P energy: -101.688 bonds (distance) P-C4' energy: -125.492 flat angles C4'-P-C4' energy: -86.043 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -98.946 Dist. restrs. and SS energy: 6.754 (S_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: 431 Temperature: 1.350000 Total energy: -1322.616147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.616147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.715021 (E_RNA) where: Base-Base interactions energy: -874.699 where: short stacking energy: -359.648 Base-Backbone interact. energy: 1.783 local terms energy: -459.799148 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -93.386 flat angles C4'-P-C4' energy: -117.638 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -70.486 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2469.537921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.537921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.568472 (E_RNA) where: Base-Base interactions energy: -1715.050 where: short stacking energy: -715.124 Base-Backbone interact. energy: -8.616 local terms energy: -749.901658 where: bonds (distance) C4'-P energy: -145.001 bonds (distance) P-C4' energy: -135.494 flat angles C4'-P-C4' energy: -148.398 flat angles P-C4'-P energy: -105.256 tors. eta vs tors. theta energy: -215.754 Dist. restrs. and SS energy: 4.031 (S_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: -2328.352432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.352432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.924086 (E_RNA) where: Base-Base interactions energy: -1582.287 where: short stacking energy: -675.881 Base-Backbone interact. energy: -2.468 local terms energy: -750.169820 where: bonds (distance) C4'-P energy: -126.660 bonds (distance) P-C4' energy: -146.620 flat angles C4'-P-C4' energy: -164.016 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -217.631 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: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2231.796529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.796529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.290463 (E_RNA) where: Base-Base interactions energy: -1527.276 where: short stacking energy: -678.805 Base-Backbone interact. energy: -3.294 local terms energy: -706.720299 where: bonds (distance) C4'-P energy: -122.703 bonds (distance) P-C4' energy: -109.106 flat angles C4'-P-C4' energy: -156.254 flat angles P-C4'-P energy: -105.828 tors. eta vs tors. theta energy: -212.830 Dist. restrs. and SS energy: 5.494 (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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2177.492987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.492987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.960880 (E_RNA) where: Base-Base interactions energy: -1490.172 where: short stacking energy: -632.921 Base-Backbone interact. energy: -3.744 local terms energy: -688.044831 where: bonds (distance) C4'-P energy: -118.548 bonds (distance) P-C4' energy: -139.055 flat angles C4'-P-C4' energy: -140.168 flat angles P-C4'-P energy: -94.924 tors. eta vs tors. theta energy: -195.349 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1943.596777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.596777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.936920 (E_RNA) where: Base-Base interactions energy: -1314.787 where: short stacking energy: -542.568 Base-Backbone interact. energy: -3.631 local terms energy: -630.519184 where: bonds (distance) C4'-P energy: -100.225 bonds (distance) P-C4' energy: -125.992 flat angles C4'-P-C4' energy: -141.703 flat angles P-C4'-P energy: -89.996 tors. eta vs tors. theta energy: -172.603 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1786.755058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.755058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.525547 (E_RNA) where: Base-Base interactions energy: -1184.763 where: short stacking energy: -492.169 Base-Backbone interact. energy: 1.606 local terms energy: -605.369143 where: bonds (distance) C4'-P energy: -114.994 bonds (distance) P-C4' energy: -130.818 flat angles C4'-P-C4' energy: -144.607 flat angles P-C4'-P energy: -81.179 tors. eta vs tors. theta energy: -133.770 Dist. restrs. and SS energy: 1.770 (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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1673.971697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.971697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.340413 (E_RNA) where: Base-Base interactions energy: -1074.106 where: short stacking energy: -469.166 Base-Backbone interact. energy: -5.505 local terms energy: -597.729391 where: bonds (distance) C4'-P energy: -126.418 bonds (distance) P-C4' energy: -130.122 flat angles C4'-P-C4' energy: -125.329 flat angles P-C4'-P energy: -78.972 tors. eta vs tors. theta energy: -136.887 Dist. restrs. and SS energy: 3.369 (S_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: -1521.347830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.347830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.644664 (E_RNA) where: Base-Base interactions energy: -987.136 where: short stacking energy: -440.108 Base-Backbone interact. energy: 3.119 local terms energy: -543.627324 where: bonds (distance) C4'-P energy: -122.800 bonds (distance) P-C4' energy: -126.327 flat angles C4'-P-C4' energy: -121.630 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -114.667 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1330.367397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.367397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.223193 (E_RNA) where: Base-Base interactions energy: -876.154 where: short stacking energy: -362.771 Base-Backbone interact. energy: 0.336 local terms energy: -466.405127 where: bonds (distance) C4'-P energy: -101.631 bonds (distance) P-C4' energy: -131.013 flat angles C4'-P-C4' energy: -106.777 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 11.856 (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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1300.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.467152 (E_RNA) where: Base-Base interactions energy: -843.878 where: short stacking energy: -366.070 Base-Backbone interact. energy: 5.668 local terms energy: -475.257238 where: bonds (distance) C4'-P energy: -98.514 bonds (distance) P-C4' energy: -105.773 flat angles C4'-P-C4' energy: -98.766 flat angles P-C4'-P energy: -83.435 tors. eta vs tors. theta energy: -88.770 Dist. restrs. and SS energy: 13.079 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2462.874224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.874224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.831147 (E_RNA) where: Base-Base interactions energy: -1708.754 where: short stacking energy: -673.840 Base-Backbone interact. energy: -6.673 local terms energy: -751.404513 where: bonds (distance) C4'-P energy: -133.532 bonds (distance) P-C4' energy: -143.105 flat angles C4'-P-C4' energy: -149.658 flat angles P-C4'-P energy: -107.171 tors. eta vs tors. theta energy: -217.939 Dist. restrs. and SS energy: 3.957 (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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2339.014549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.014549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.769226 (E_RNA) where: Base-Base interactions energy: -1607.393 where: short stacking energy: -665.341 Base-Backbone interact. energy: -4.161 local terms energy: -731.215055 where: bonds (distance) C4'-P energy: -142.578 bonds (distance) P-C4' energy: -130.744 flat angles C4'-P-C4' energy: -144.196 flat angles P-C4'-P energy: -104.260 tors. eta vs tors. theta energy: -209.437 Dist. restrs. and SS energy: 3.755 (S_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: 433 Temperature: 1.000000 Total energy: -2303.284730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.284730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.666492 (E_RNA) where: Base-Base interactions energy: -1565.313 where: short stacking energy: -683.705 Base-Backbone interact. energy: -2.205 local terms energy: -739.148772 where: bonds (distance) C4'-P energy: -139.263 bonds (distance) P-C4' energy: -126.661 flat angles C4'-P-C4' energy: -153.232 flat angles P-C4'-P energy: -106.911 tors. eta vs tors. theta energy: -213.081 Dist. restrs. and SS energy: 3.382 (S_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: 433 Temperature: 1.050000 Total energy: -2168.863018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.863018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.412813 (E_RNA) where: Base-Base interactions energy: -1470.384 where: short stacking energy: -618.656 Base-Backbone interact. energy: 0.128 local terms energy: -706.157360 where: bonds (distance) C4'-P energy: -132.616 bonds (distance) P-C4' energy: -131.831 flat angles C4'-P-C4' energy: -138.644 flat angles P-C4'-P energy: -112.291 tors. eta vs tors. theta energy: -190.776 Dist. restrs. and SS energy: 7.550 (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: 433 Temperature: 1.100000 Total energy: -1931.774811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.774811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.610436 (E_RNA) where: Base-Base interactions energy: -1297.398 where: short stacking energy: -555.158 Base-Backbone interact. energy: -2.991 local terms energy: -639.221682 where: bonds (distance) C4'-P energy: -119.314 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -129.619 flat angles P-C4'-P energy: -102.550 tors. eta vs tors. theta energy: -159.455 Dist. restrs. and SS energy: 7.836 (S_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: 433 Temperature: 1.150000 Total energy: -1869.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.073862 (E_RNA) where: Base-Base interactions energy: -1293.680 where: short stacking energy: -556.045 Base-Backbone interact. energy: 6.835 local terms energy: -584.228750 where: bonds (distance) C4'-P energy: -102.354 bonds (distance) P-C4' energy: -97.993 flat angles C4'-P-C4' energy: -135.579 flat angles P-C4'-P energy: -98.434 tors. eta vs tors. theta energy: -149.869 Dist. restrs. and SS energy: 1.490 (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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1599.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.496258 (E_RNA) where: Base-Base interactions energy: -1027.206 where: short stacking energy: -469.524 Base-Backbone interact. energy: -1.905 local terms energy: -572.385675 where: bonds (distance) C4'-P energy: -117.556 bonds (distance) P-C4' energy: -123.324 flat angles C4'-P-C4' energy: -120.366 flat angles P-C4'-P energy: -87.853 tors. eta vs tors. theta energy: -123.288 Dist. restrs. and SS energy: 1.764 (S_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: -1494.156384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.156384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.648699 (E_RNA) where: Base-Base interactions energy: -975.836 where: short stacking energy: -425.699 Base-Backbone interact. energy: 1.231 local terms energy: -526.044068 where: bonds (distance) C4'-P energy: -116.044 bonds (distance) P-C4' energy: -115.199 flat angles C4'-P-C4' energy: -131.080 flat angles P-C4'-P energy: -66.443 tors. eta vs tors. theta energy: -97.278 Dist. restrs. and SS energy: 6.492 (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: 433 Temperature: 1.300000 Total energy: -1334.721913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.721913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.811000 (E_RNA) where: Base-Base interactions energy: -860.603 where: short stacking energy: -365.214 Base-Backbone interact. energy: -1.888 local terms energy: -485.319641 where: bonds (distance) C4'-P energy: -97.083 bonds (distance) P-C4' energy: -117.226 flat angles C4'-P-C4' energy: -115.704 flat angles P-C4'-P energy: -75.244 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: 13.089 (S_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: -1283.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.826077 (E_RNA) where: Base-Base interactions energy: -842.189 where: short stacking energy: -351.575 Base-Backbone interact. energy: 1.922 local terms energy: -464.559256 where: bonds (distance) C4'-P energy: -113.014 bonds (distance) P-C4' energy: -101.061 flat angles C4'-P-C4' energy: -117.952 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: 21.607 (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: 434 Temperature: 0.900000 Total energy: -2462.834078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.834078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.362739 (E_RNA) where: Base-Base interactions energy: -1696.211 where: short stacking energy: -691.000 Base-Backbone interact. energy: -12.620 local terms energy: -757.532112 where: bonds (distance) C4'-P energy: -146.114 bonds (distance) P-C4' energy: -126.319 flat angles C4'-P-C4' energy: -166.520 flat angles P-C4'-P energy: -97.187 tors. eta vs tors. theta energy: -221.393 Dist. restrs. and SS energy: 3.529 (S_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: -2321.214897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.214897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.677816 (E_RNA) where: Base-Base interactions energy: -1593.194 where: short stacking energy: -686.624 Base-Backbone interact. energy: -0.500 local terms energy: -733.984282 where: bonds (distance) C4'-P energy: -138.295 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -160.129 flat angles P-C4'-P energy: -100.015 tors. eta vs tors. theta energy: -220.008 Dist. restrs. and SS energy: 6.463 (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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2257.401151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.401151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.305875 (E_RNA) where: Base-Base interactions energy: -1498.478 where: short stacking energy: -665.395 Base-Backbone interact. energy: 0.386 local terms energy: -764.213682 where: bonds (distance) C4'-P energy: -130.134 bonds (distance) P-C4' energy: -152.147 flat angles C4'-P-C4' energy: -157.243 flat angles P-C4'-P energy: -113.779 tors. eta vs tors. theta energy: -210.910 Dist. restrs. and SS energy: 4.905 (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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2156.749275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.749275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.792759 (E_RNA) where: Base-Base interactions energy: -1472.611 where: short stacking energy: -618.534 Base-Backbone interact. energy: 0.100 local terms energy: -690.282038 where: bonds (distance) C4'-P energy: -127.631 bonds (distance) P-C4' energy: -130.409 flat angles C4'-P-C4' energy: -141.606 flat angles P-C4'-P energy: -100.021 tors. eta vs tors. theta energy: -190.615 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1940.445418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.445418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.368385 (E_RNA) where: Base-Base interactions energy: -1326.283 where: short stacking energy: -567.434 Base-Backbone interact. energy: -7.091 local terms energy: -610.994156 where: bonds (distance) C4'-P energy: -122.391 bonds (distance) P-C4' energy: -128.593 flat angles C4'-P-C4' energy: -131.766 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -153.880 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1890.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.119510 (E_RNA) where: Base-Base interactions energy: -1298.951 where: short stacking energy: -548.833 Base-Backbone interact. energy: -2.085 local terms energy: -592.083428 where: bonds (distance) C4'-P energy: -104.345 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -148.998 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -148.357 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1716.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.327567 (E_RNA) where: Base-Base interactions energy: -1115.455 where: short stacking energy: -484.695 Base-Backbone interact. energy: -3.492 local terms energy: -601.380419 where: bonds (distance) C4'-P energy: -121.571 bonds (distance) P-C4' energy: -113.476 flat angles C4'-P-C4' energy: -137.597 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -140.707 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: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1489.200677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.200677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.476856 (E_RNA) where: Base-Base interactions energy: -962.077 where: short stacking energy: -393.306 Base-Backbone interact. energy: -3.049 local terms energy: -532.351459 where: bonds (distance) C4'-P energy: -94.274 bonds (distance) P-C4' energy: -135.521 flat angles C4'-P-C4' energy: -119.179 flat angles P-C4'-P energy: -83.430 tors. eta vs tors. theta energy: -99.947 Dist. restrs. and SS energy: 8.276 (S_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: 434 Temperature: 1.300000 Total energy: -1369.721767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.721767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.232194 (E_RNA) where: Base-Base interactions energy: -900.288 where: short stacking energy: -376.473 Base-Backbone interact. energy: 0.516 local terms energy: -486.460620 where: bonds (distance) C4'-P energy: -113.878 bonds (distance) P-C4' energy: -107.691 flat angles C4'-P-C4' energy: -99.718 flat angles P-C4'-P energy: -78.093 tors. eta vs tors. theta energy: -87.080 Dist. restrs. and SS energy: 16.510 (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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1295.704648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.704648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.363061 (E_RNA) where: Base-Base interactions energy: -816.343 where: short stacking energy: -383.861 Base-Backbone interact. energy: 1.299 local terms energy: -497.319427 where: bonds (distance) C4'-P energy: -114.887 bonds (distance) P-C4' energy: -121.863 flat angles C4'-P-C4' energy: -114.243 flat angles P-C4'-P energy: -74.289 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 16.658 (S_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: 435 Temperature: 0.900000 Total energy: -2464.151460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.151460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.961166 (E_RNA) where: Base-Base interactions energy: -1689.920 where: short stacking energy: -698.783 Base-Backbone interact. energy: -5.437 local terms energy: -773.603450 where: bonds (distance) C4'-P energy: -133.516 bonds (distance) P-C4' energy: -154.816 flat angles C4'-P-C4' energy: -165.421 flat angles P-C4'-P energy: -109.178 tors. eta vs tors. theta energy: -210.672 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: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2320.736319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.736319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.858336 (E_RNA) where: Base-Base interactions energy: -1572.028 where: short stacking energy: -693.052 Base-Backbone interact. energy: -3.562 local terms energy: -750.267518 where: bonds (distance) C4'-P energy: -139.543 bonds (distance) P-C4' energy: -142.211 flat angles C4'-P-C4' energy: -148.565 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -219.091 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2260.162107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.162107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.422098 (E_RNA) where: Base-Base interactions energy: -1562.331 where: short stacking energy: -656.401 Base-Backbone interact. energy: -4.059 local terms energy: -698.031911 where: bonds (distance) C4'-P energy: -137.929 bonds (distance) P-C4' energy: -112.372 flat angles C4'-P-C4' energy: -141.482 flat angles P-C4'-P energy: -101.528 tors. eta vs tors. theta energy: -204.721 Dist. restrs. and SS energy: 4.260 (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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2133.817658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.817658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.506358 (E_RNA) where: Base-Base interactions energy: -1470.278 where: short stacking energy: -619.607 Base-Backbone interact. energy: 1.141 local terms energy: -671.369215 where: bonds (distance) C4'-P energy: -137.356 bonds (distance) P-C4' energy: -112.529 flat angles C4'-P-C4' energy: -133.834 flat angles P-C4'-P energy: -99.169 tors. eta vs tors. theta energy: -188.480 Dist. restrs. and SS energy: 6.689 (S_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: 435 Temperature: 1.100000 Total energy: -1904.468125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.468125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.617997 (E_RNA) where: Base-Base interactions energy: -1289.477 where: short stacking energy: -537.820 Base-Backbone interact. energy: -0.932 local terms energy: -618.209439 where: bonds (distance) C4'-P energy: -106.648 bonds (distance) P-C4' energy: -130.752 flat angles C4'-P-C4' energy: -134.430 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -168.908 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1904.618700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.618700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.888305 (E_RNA) where: Base-Base interactions energy: -1308.834 where: short stacking energy: -536.912 Base-Backbone interact. energy: -3.878 local terms energy: -593.176483 where: bonds (distance) C4'-P energy: -114.528 bonds (distance) P-C4' energy: -122.825 flat angles C4'-P-C4' energy: -131.866 flat angles P-C4'-P energy: -79.929 tors. eta vs tors. theta energy: -144.029 Dist. restrs. and SS energy: 1.270 (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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1658.561652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.561652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.416065 (E_RNA) where: Base-Base interactions energy: -1096.687 where: short stacking energy: -459.536 Base-Backbone interact. energy: 0.845 local terms energy: -565.573403 where: bonds (distance) C4'-P energy: -123.194 bonds (distance) P-C4' energy: -116.491 flat angles C4'-P-C4' energy: -126.532 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -124.337 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1502.105963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.105963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.055052 (E_RNA) where: Base-Base interactions energy: -977.365 where: short stacking energy: -433.314 Base-Backbone interact. energy: -0.213 local terms energy: -530.477144 where: bonds (distance) C4'-P energy: -118.576 bonds (distance) P-C4' energy: -108.373 flat angles C4'-P-C4' energy: -124.873 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -98.100 Dist. restrs. and SS energy: 5.949 (S_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: 435 Temperature: 1.300000 Total energy: -1450.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.950875 (E_RNA) where: Base-Base interactions energy: -983.934 where: short stacking energy: -418.157 Base-Backbone interact. energy: 2.360 local terms energy: -477.376879 where: bonds (distance) C4'-P energy: -97.335 bonds (distance) P-C4' energy: -112.372 flat angles C4'-P-C4' energy: -99.271 flat angles P-C4'-P energy: -63.436 tors. eta vs tors. theta energy: -104.963 Dist. restrs. and SS energy: 8.099 (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: 435 Temperature: 1.350000 Total energy: -1343.583196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.583196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.555670 (E_RNA) where: Base-Base interactions energy: -892.762 where: short stacking energy: -361.876 Base-Backbone interact. energy: 3.089 local terms energy: -460.882641 where: bonds (distance) C4'-P energy: -102.320 bonds (distance) P-C4' energy: -112.029 flat angles C4'-P-C4' energy: -91.097 flat angles P-C4'-P energy: -69.435 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: 6.972 (S_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: 436 Temperature: 0.900000 Total energy: -2426.233631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.233631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.766802 (E_RNA) where: Base-Base interactions energy: -1705.165 where: short stacking energy: -717.123 Base-Backbone interact. energy: -5.969 local terms energy: -718.633437 where: bonds (distance) C4'-P energy: -136.687 bonds (distance) P-C4' energy: -122.348 flat angles C4'-P-C4' energy: -149.646 flat angles P-C4'-P energy: -94.725 tors. eta vs tors. theta energy: -215.228 Dist. restrs. and SS energy: 3.533 (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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2266.802422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.802422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.204291 (E_RNA) where: Base-Base interactions energy: -1533.365 where: short stacking energy: -675.126 Base-Backbone interact. energy: -6.963 local terms energy: -731.876903 where: bonds (distance) C4'-P energy: -136.700 bonds (distance) P-C4' energy: -125.926 flat angles C4'-P-C4' energy: -150.560 flat angles P-C4'-P energy: -101.781 tors. eta vs tors. theta energy: -216.911 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2284.550342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.550342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.723482 (E_RNA) where: Base-Base interactions energy: -1560.749 where: short stacking energy: -676.141 Base-Backbone interact. energy: -5.554 local terms energy: -723.421170 where: bonds (distance) C4'-P energy: -127.064 bonds (distance) P-C4' energy: -145.981 flat angles C4'-P-C4' energy: -157.216 flat angles P-C4'-P energy: -91.650 tors. eta vs tors. theta energy: -201.509 Dist. restrs. and SS energy: 5.173 (S_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: 436 Temperature: 1.050000 Total energy: -2148.586332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.586332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.793404 (E_RNA) where: Base-Base interactions energy: -1495.866 where: short stacking energy: -629.760 Base-Backbone interact. energy: -0.772 local terms energy: -658.155369 where: bonds (distance) C4'-P energy: -101.406 bonds (distance) P-C4' energy: -124.897 flat angles C4'-P-C4' energy: -139.682 flat angles P-C4'-P energy: -103.366 tors. eta vs tors. theta energy: -188.804 Dist. restrs. and SS energy: 6.207 (S_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: 436 Temperature: 1.100000 Total energy: -1903.510288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.510288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.736085 (E_RNA) where: Base-Base interactions energy: -1285.182 where: short stacking energy: -528.942 Base-Backbone interact. energy: 0.867 local terms energy: -622.420888 where: bonds (distance) C4'-P energy: -131.387 bonds (distance) P-C4' energy: -126.033 flat angles C4'-P-C4' energy: -138.870 flat angles P-C4'-P energy: -86.322 tors. eta vs tors. theta energy: -139.810 Dist. restrs. and SS energy: 3.226 (S_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: 436 Temperature: 1.150000 Total energy: -1852.217865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.217865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.522206 (E_RNA) where: Base-Base interactions energy: -1256.089 where: short stacking energy: -520.433 Base-Backbone interact. energy: -2.688 local terms energy: -597.745549 where: bonds (distance) C4'-P energy: -119.364 bonds (distance) P-C4' energy: -116.667 flat angles C4'-P-C4' energy: -135.790 flat angles P-C4'-P energy: -72.930 tors. eta vs tors. theta energy: -152.994 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1662.532863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.532863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.857018 (E_RNA) where: Base-Base interactions energy: -1108.733 where: short stacking energy: -468.390 Base-Backbone interact. energy: 3.753 local terms energy: -560.877082 where: bonds (distance) C4'-P energy: -120.859 bonds (distance) P-C4' energy: -119.838 flat angles C4'-P-C4' energy: -127.382 flat angles P-C4'-P energy: -75.330 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 3.324 (S_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: 436 Temperature: 1.250000 Total energy: -1497.149765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.149765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.582213 (E_RNA) where: Base-Base interactions energy: -993.754 where: short stacking energy: -421.767 Base-Backbone interact. energy: 0.030 local terms energy: -516.857653 where: bonds (distance) C4'-P energy: -97.567 bonds (distance) P-C4' energy: -133.756 flat angles C4'-P-C4' energy: -124.949 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -96.292 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1432.629430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.629430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.520280 (E_RNA) where: Base-Base interactions energy: -965.695 where: short stacking energy: -410.015 Base-Backbone interact. energy: 0.793 local terms energy: -477.618415 where: bonds (distance) C4'-P energy: -118.892 bonds (distance) P-C4' energy: -113.759 flat angles C4'-P-C4' energy: -111.027 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -81.748 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1336.829049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.829049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.016920 (E_RNA) where: Base-Base interactions energy: -877.115 where: short stacking energy: -391.736 Base-Backbone interact. energy: -4.216 local terms energy: -461.686174 where: bonds (distance) C4'-P energy: -113.125 bonds (distance) P-C4' energy: -102.653 flat angles C4'-P-C4' energy: -121.843 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -90.949 Dist. restrs. and SS energy: 6.188 (S_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: 437 Temperature: 0.900000 Total energy: -2474.626243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.626243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.710351 (E_RNA) where: Base-Base interactions energy: -1694.264 where: short stacking energy: -697.388 Base-Backbone interact. energy: -4.082 local terms energy: -780.364625 where: bonds (distance) C4'-P energy: -157.341 bonds (distance) P-C4' energy: -137.818 flat angles C4'-P-C4' energy: -162.031 flat angles P-C4'-P energy: -101.864 tors. eta vs tors. theta energy: -221.311 Dist. restrs. and SS energy: 4.084 (S_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: -2268.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.254987 (E_RNA) where: Base-Base interactions energy: -1516.367 where: short stacking energy: -638.959 Base-Backbone interact. energy: -5.547 local terms energy: -749.340974 where: bonds (distance) C4'-P energy: -151.029 bonds (distance) P-C4' energy: -116.916 flat angles C4'-P-C4' energy: -166.121 flat angles P-C4'-P energy: -107.162 tors. eta vs tors. theta energy: -208.113 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: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2218.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.084551 (E_RNA) where: Base-Base interactions energy: -1514.867 where: short stacking energy: -661.419 Base-Backbone interact. energy: -3.743 local terms energy: -704.474963 where: bonds (distance) C4'-P energy: -135.602 bonds (distance) P-C4' energy: -135.018 flat angles C4'-P-C4' energy: -138.825 flat angles P-C4'-P energy: -94.380 tors. eta vs tors. theta energy: -200.650 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: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2149.037323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.037323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.895339 (E_RNA) where: Base-Base interactions energy: -1464.638 where: short stacking energy: -609.317 Base-Backbone interact. energy: -2.669 local terms energy: -689.588054 where: bonds (distance) C4'-P energy: -131.062 bonds (distance) P-C4' energy: -125.266 flat angles C4'-P-C4' energy: -151.602 flat angles P-C4'-P energy: -94.373 tors. eta vs tors. theta energy: -187.286 Dist. restrs. and SS energy: 7.858 (S_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: 437 Temperature: 1.100000 Total energy: -1974.540742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.540742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.233855 (E_RNA) where: Base-Base interactions energy: -1328.714 where: short stacking energy: -574.763 Base-Backbone interact. energy: -3.089 local terms energy: -648.431629 where: bonds (distance) C4'-P energy: -121.064 bonds (distance) P-C4' energy: -146.083 flat angles C4'-P-C4' energy: -130.229 flat angles P-C4'-P energy: -100.402 tors. eta vs tors. theta energy: -150.653 Dist. restrs. and SS energy: 5.693 (S_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: 437 Temperature: 1.150000 Total energy: -1916.006493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.006493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.784939 (E_RNA) where: Base-Base interactions energy: -1260.352 where: short stacking energy: -540.457 Base-Backbone interact. energy: -1.731 local terms energy: -663.701948 where: bonds (distance) C4'-P energy: -123.980 bonds (distance) P-C4' energy: -135.741 flat angles C4'-P-C4' energy: -134.575 flat angles P-C4'-P energy: -96.168 tors. eta vs tors. theta energy: -173.238 Dist. restrs. and SS energy: 9.778 (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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1683.377710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.377710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.764481 (E_RNA) where: Base-Base interactions energy: -1114.174 where: short stacking energy: -464.930 Base-Backbone interact. energy: -2.690 local terms energy: -568.900614 where: bonds (distance) C4'-P energy: -105.787 bonds (distance) P-C4' energy: -125.809 flat angles C4'-P-C4' energy: -122.345 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -135.616 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1484.083785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.083785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.353875 (E_RNA) where: Base-Base interactions energy: -988.483 where: short stacking energy: -413.810 Base-Backbone interact. energy: 3.199 local terms energy: -517.070017 where: bonds (distance) C4'-P energy: -103.684 bonds (distance) P-C4' energy: -125.182 flat angles C4'-P-C4' energy: -134.369 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -95.124 Dist. restrs. and SS energy: 18.270 (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: 437 Temperature: 1.300000 Total energy: -1441.282098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.282098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.097228 (E_RNA) where: Base-Base interactions energy: -960.835 where: short stacking energy: -399.851 Base-Backbone interact. energy: 1.099 local terms energy: -484.361652 where: bonds (distance) C4'-P energy: -83.299 bonds (distance) P-C4' energy: -121.135 flat angles C4'-P-C4' energy: -117.982 flat angles P-C4'-P energy: -72.702 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: 2.815 (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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1316.158599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.158599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.352978 (E_RNA) where: Base-Base interactions energy: -854.499 where: short stacking energy: -369.268 Base-Backbone interact. energy: 4.634 local terms energy: -476.488458 where: bonds (distance) C4'-P energy: -94.664 bonds (distance) P-C4' energy: -119.544 flat angles C4'-P-C4' energy: -110.242 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: 10.194 (S_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: 438 Temperature: 0.900000 Total energy: -2436.275252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.275252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.078061 (E_RNA) where: Base-Base interactions energy: -1680.300 where: short stacking energy: -671.734 Base-Backbone interact. energy: -8.748 local terms energy: -753.029459 where: bonds (distance) C4'-P energy: -146.982 bonds (distance) P-C4' energy: -138.715 flat angles C4'-P-C4' energy: -158.722 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -213.056 Dist. restrs. and SS energy: 5.803 (S_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: -2317.592397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.592397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.353804 (E_RNA) where: Base-Base interactions energy: -1588.687 where: short stacking energy: -687.013 Base-Backbone interact. energy: -4.270 local terms energy: -730.397185 where: bonds (distance) C4'-P energy: -122.116 bonds (distance) P-C4' energy: -138.413 flat angles C4'-P-C4' energy: -146.783 flat angles P-C4'-P energy: -103.975 tors. eta vs tors. theta energy: -219.110 Dist. restrs. and SS energy: 5.761 (S_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: 438 Temperature: 1.000000 Total energy: -2229.474010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.474010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.399953 (E_RNA) where: Base-Base interactions energy: -1524.854 where: short stacking energy: -653.283 Base-Backbone interact. energy: -2.026 local terms energy: -706.519744 where: bonds (distance) C4'-P energy: -127.421 bonds (distance) P-C4' energy: -134.954 flat angles C4'-P-C4' energy: -146.417 flat angles P-C4'-P energy: -97.138 tors. eta vs tors. theta energy: -200.590 Dist. restrs. and SS energy: 3.926 (S_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: 438 Temperature: 1.050000 Total energy: -2128.271842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.271842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.660502 (E_RNA) where: Base-Base interactions energy: -1469.439 where: short stacking energy: -633.472 Base-Backbone interact. energy: -2.250 local terms energy: -661.970923 where: bonds (distance) C4'-P energy: -118.825 bonds (distance) P-C4' energy: -113.508 flat angles C4'-P-C4' energy: -138.076 flat angles P-C4'-P energy: -105.372 tors. eta vs tors. theta energy: -186.191 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1986.139976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.948173 (E_RNA) where: Base-Base interactions energy: -1355.810 where: short stacking energy: -581.588 Base-Backbone interact. energy: -6.630 local terms energy: -625.508192 where: bonds (distance) C4'-P energy: -120.941 bonds (distance) P-C4' energy: -104.373 flat angles C4'-P-C4' energy: -150.097 flat angles P-C4'-P energy: -85.087 tors. eta vs tors. theta energy: -165.011 Dist. restrs. and SS energy: 1.808 (S_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: 438 Temperature: 1.150000 Total energy: -1910.776903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.776903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.157818 (E_RNA) where: Base-Base interactions energy: -1282.141 where: short stacking energy: -551.229 Base-Backbone interact. energy: -1.892 local terms energy: -632.124770 where: bonds (distance) C4'-P energy: -106.481 bonds (distance) P-C4' energy: -118.289 flat angles C4'-P-C4' energy: -135.499 flat angles P-C4'-P energy: -94.853 tors. eta vs tors. theta energy: -177.004 Dist. restrs. and SS energy: 5.381 (S_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: 438 Temperature: 1.200000 Total energy: -1653.047735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.047735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.141334 (E_RNA) where: Base-Base interactions energy: -1086.481 where: short stacking energy: -442.331 Base-Backbone interact. energy: -1.371 local terms energy: -567.290195 where: bonds (distance) C4'-P energy: -94.521 bonds (distance) P-C4' energy: -143.506 flat angles C4'-P-C4' energy: -136.188 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -109.072 Dist. restrs. and SS energy: 2.094 (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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1503.403735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.403735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.263899 (E_RNA) where: Base-Base interactions energy: -999.642 where: short stacking energy: -436.698 Base-Backbone interact. energy: 1.903 local terms energy: -518.525493 where: bonds (distance) C4'-P energy: -87.185 bonds (distance) P-C4' energy: -121.670 flat angles C4'-P-C4' energy: -121.742 flat angles P-C4'-P energy: -68.086 tors. eta vs tors. theta energy: -119.842 Dist. restrs. and SS energy: 12.860 (S_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: 438 Temperature: 1.300000 Total energy: -1420.256829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.256829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.022839 (E_RNA) where: Base-Base interactions energy: -909.775 where: short stacking energy: -384.514 Base-Backbone interact. energy: 0.276 local terms energy: -515.523791 where: bonds (distance) C4'-P energy: -110.396 bonds (distance) P-C4' energy: -129.516 flat angles C4'-P-C4' energy: -113.325 flat angles P-C4'-P energy: -78.925 tors. eta vs tors. theta energy: -83.361 Dist. restrs. and SS energy: 4.766 (S_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: 438 Temperature: 1.350000 Total energy: -1234.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.817540 (E_RNA) where: Base-Base interactions energy: -781.012 where: short stacking energy: -351.260 Base-Backbone interact. energy: -3.550 local terms energy: -464.254643 where: bonds (distance) C4'-P energy: -93.065 bonds (distance) P-C4' energy: -102.944 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 14.660 (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: 439 Temperature: 0.900000 Total energy: -2409.771081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.771081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.656377 (E_RNA) where: Base-Base interactions energy: -1651.721 where: short stacking energy: -650.392 Base-Backbone interact. energy: -6.432 local terms energy: -756.503637 where: bonds (distance) C4'-P energy: -151.918 bonds (distance) P-C4' energy: -131.476 flat angles C4'-P-C4' energy: -150.690 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -221.815 Dist. restrs. and SS energy: 4.885 (S_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: -2307.269812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.269812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.706097 (E_RNA) where: Base-Base interactions energy: -1549.978 where: short stacking energy: -676.480 Base-Backbone interact. energy: -3.954 local terms energy: -761.773308 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -145.078 flat angles C4'-P-C4' energy: -154.729 flat angles P-C4'-P energy: -117.652 tors. eta vs tors. theta energy: -209.864 Dist. restrs. and SS energy: 8.436 (S_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: 439 Temperature: 1.000000 Total energy: -2223.746797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.746797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.239692 (E_RNA) where: Base-Base interactions energy: -1505.765 where: short stacking energy: -651.751 Base-Backbone interact. energy: -1.471 local terms energy: -721.002943 where: bonds (distance) C4'-P energy: -122.726 bonds (distance) P-C4' energy: -142.201 flat angles C4'-P-C4' energy: -154.117 flat angles P-C4'-P energy: -106.103 tors. eta vs tors. theta energy: -195.856 Dist. restrs. and SS energy: 4.493 (S_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: 439 Temperature: 1.050000 Total energy: -2145.481827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.481827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.138060 (E_RNA) where: Base-Base interactions energy: -1446.651 where: short stacking energy: -636.121 Base-Backbone interact. energy: -1.350 local terms energy: -702.136777 where: bonds (distance) C4'-P energy: -130.395 bonds (distance) P-C4' energy: -138.192 flat angles C4'-P-C4' energy: -140.193 flat angles P-C4'-P energy: -104.452 tors. eta vs tors. theta energy: -188.905 Dist. restrs. and SS energy: 4.656 (S_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: 439 Temperature: 1.100000 Total energy: -1981.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.976192 (E_RNA) where: Base-Base interactions energy: -1335.994 where: short stacking energy: -577.565 Base-Backbone interact. energy: -5.622 local terms energy: -643.359740 where: bonds (distance) C4'-P energy: -113.946 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -132.429 flat angles P-C4'-P energy: -88.954 tors. eta vs tors. theta energy: -172.387 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1883.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.842172 (E_RNA) where: Base-Base interactions energy: -1265.595 where: short stacking energy: -544.556 Base-Backbone interact. energy: -4.968 local terms energy: -618.278831 where: bonds (distance) C4'-P energy: -121.042 bonds (distance) P-C4' energy: -138.053 flat angles C4'-P-C4' energy: -126.025 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -160.791 Dist. restrs. and SS energy: 5.278 (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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1671.591453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.591453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.137766 (E_RNA) where: Base-Base interactions energy: -1113.122 where: short stacking energy: -506.714 Base-Backbone interact. energy: -4.951 local terms energy: -556.064346 where: bonds (distance) C4'-P energy: -92.326 bonds (distance) P-C4' energy: -118.017 flat angles C4'-P-C4' energy: -136.885 flat angles P-C4'-P energy: -71.295 tors. eta vs tors. theta energy: -137.541 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1413.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.885191 (E_RNA) where: Base-Base interactions energy: -946.118 where: short stacking energy: -412.081 Base-Backbone interact. energy: -0.922 local terms energy: -479.844946 where: bonds (distance) C4'-P energy: -89.096 bonds (distance) P-C4' energy: -116.327 flat angles C4'-P-C4' energy: -123.231 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: 13.040 (S_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: 439 Temperature: 1.300000 Total energy: -1473.360289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.360289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.468207 (E_RNA) where: Base-Base interactions energy: -959.672 where: short stacking energy: -412.186 Base-Backbone interact. energy: -0.270 local terms energy: -517.526232 where: bonds (distance) C4'-P energy: -122.112 bonds (distance) P-C4' energy: -120.309 flat angles C4'-P-C4' energy: -117.779 flat angles P-C4'-P energy: -59.386 tors. eta vs tors. theta energy: -97.940 Dist. restrs. and SS energy: 4.108 (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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1309.060101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.060101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.732854 (E_RNA) where: Base-Base interactions energy: -852.428 where: short stacking energy: -342.731 Base-Backbone interact. energy: 1.783 local terms energy: -465.088589 where: bonds (distance) C4'-P energy: -104.390 bonds (distance) P-C4' energy: -128.144 flat angles C4'-P-C4' energy: -106.666 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -77.168 Dist. restrs. and SS energy: 6.673 (S_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: 440 Temperature: 0.900000 Total energy: -2379.135924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.135924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.308655 (E_RNA) where: Base-Base interactions energy: -1633.748 where: short stacking energy: -669.977 Base-Backbone interact. energy: -5.916 local terms energy: -745.643883 where: bonds (distance) C4'-P energy: -129.093 bonds (distance) P-C4' energy: -149.108 flat angles C4'-P-C4' energy: -146.687 flat angles P-C4'-P energy: -112.316 tors. eta vs tors. theta energy: -208.440 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2307.738845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.738845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.253176 (E_RNA) where: Base-Base interactions energy: -1575.458 where: short stacking energy: -637.293 Base-Backbone interact. energy: 0.254 local terms energy: -740.048977 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -133.367 flat angles C4'-P-C4' energy: -157.211 flat angles P-C4'-P energy: -104.058 tors. eta vs tors. theta energy: -209.551 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2229.514377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.514377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.002359 (E_RNA) where: Base-Base interactions energy: -1506.587 where: short stacking energy: -675.406 Base-Backbone interact. energy: 1.419 local terms energy: -729.834284 where: bonds (distance) C4'-P energy: -143.335 bonds (distance) P-C4' energy: -128.131 flat angles C4'-P-C4' energy: -157.691 flat angles P-C4'-P energy: -109.651 tors. eta vs tors. theta energy: -191.026 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2158.495776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.495776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.619566 (E_RNA) where: Base-Base interactions energy: -1466.276 where: short stacking energy: -633.529 Base-Backbone interact. energy: -0.449 local terms energy: -696.895012 where: bonds (distance) C4'-P energy: -128.915 bonds (distance) P-C4' energy: -135.555 flat angles C4'-P-C4' energy: -148.373 flat angles P-C4'-P energy: -91.911 tors. eta vs tors. theta energy: -192.142 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1965.453662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.453662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.778521 (E_RNA) where: Base-Base interactions energy: -1338.844 where: short stacking energy: -582.259 Base-Backbone interact. energy: -0.010 local terms energy: -630.924839 where: bonds (distance) C4'-P energy: -90.608 bonds (distance) P-C4' energy: -127.514 flat angles C4'-P-C4' energy: -143.848 flat angles P-C4'-P energy: -92.515 tors. eta vs tors. theta energy: -176.440 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1869.946180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.946180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.779623 (E_RNA) where: Base-Base interactions energy: -1265.257 where: short stacking energy: -569.052 Base-Backbone interact. energy: -1.703 local terms energy: -608.818698 where: bonds (distance) C4'-P energy: -130.249 bonds (distance) P-C4' energy: -102.780 flat angles C4'-P-C4' energy: -129.072 flat angles P-C4'-P energy: -84.633 tors. eta vs tors. theta energy: -162.085 Dist. restrs. and SS energy: 5.833 (S_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: 440 Temperature: 1.200000 Total energy: -1604.217499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.217499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.301601 (E_RNA) where: Base-Base interactions energy: -1052.140 where: short stacking energy: -425.577 Base-Backbone interact. energy: -5.212 local terms energy: -553.949584 where: bonds (distance) C4'-P energy: -117.899 bonds (distance) P-C4' energy: -135.081 flat angles C4'-P-C4' energy: -118.525 flat angles P-C4'-P energy: -70.311 tors. eta vs tors. theta energy: -112.134 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1467.979271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.979271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.793114 (E_RNA) where: Base-Base interactions energy: -944.160 where: short stacking energy: -400.845 Base-Backbone interact. energy: 2.796 local terms energy: -537.429497 where: bonds (distance) C4'-P energy: -124.819 bonds (distance) P-C4' energy: -118.079 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -88.941 tors. eta vs tors. theta energy: -99.867 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1453.660843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.660843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.372345 (E_RNA) where: Base-Base interactions energy: -960.045 where: short stacking energy: -410.588 Base-Backbone interact. energy: -5.006 local terms energy: -493.321057 where: bonds (distance) C4'-P energy: -96.904 bonds (distance) P-C4' energy: -107.217 flat angles C4'-P-C4' energy: -119.247 flat angles P-C4'-P energy: -67.744 tors. eta vs tors. theta energy: -102.208 Dist. restrs. and SS energy: 4.712 (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: 440 Temperature: 1.350000 Total energy: -1291.711297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.711297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.994618 (E_RNA) where: Base-Base interactions energy: -843.462 where: short stacking energy: -363.645 Base-Backbone interact. energy: -2.073 local terms energy: -451.460026 where: bonds (distance) C4'-P energy: -109.130 bonds (distance) P-C4' energy: -106.196 flat angles C4'-P-C4' energy: -101.073 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -79.264 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2443.681877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.681877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.529546 (E_RNA) where: Base-Base interactions energy: -1689.093 where: short stacking energy: -713.112 Base-Backbone interact. energy: -7.029 local terms energy: -751.407656 where: bonds (distance) C4'-P energy: -125.205 bonds (distance) P-C4' energy: -144.341 flat angles C4'-P-C4' energy: -150.071 flat angles P-C4'-P energy: -113.604 tors. eta vs tors. theta energy: -218.186 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2341.032290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.032290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.357090 (E_RNA) where: Base-Base interactions energy: -1598.123 where: short stacking energy: -680.548 Base-Backbone interact. energy: -5.428 local terms energy: -744.805891 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -137.414 flat angles C4'-P-C4' energy: -154.362 flat angles P-C4'-P energy: -105.348 tors. eta vs tors. theta energy: -219.414 Dist. restrs. and SS energy: 7.325 (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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2191.087743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.087743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.750318 (E_RNA) where: Base-Base interactions energy: -1482.012 where: short stacking energy: -658.508 Base-Backbone interact. energy: -3.080 local terms energy: -711.658918 where: bonds (distance) C4'-P energy: -128.738 bonds (distance) P-C4' energy: -133.796 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -101.620 tors. eta vs tors. theta energy: -188.541 Dist. restrs. and SS energy: 5.663 (S_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: 441 Temperature: 1.050000 Total energy: -2146.799535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.799535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.937881 (E_RNA) where: Base-Base interactions energy: -1454.588 where: short stacking energy: -643.298 Base-Backbone interact. energy: -2.406 local terms energy: -693.944062 where: bonds (distance) C4'-P energy: -114.513 bonds (distance) P-C4' energy: -135.106 flat angles C4'-P-C4' energy: -153.581 flat angles P-C4'-P energy: -86.191 tors. eta vs tors. theta energy: -204.552 Dist. restrs. and SS energy: 4.138 (S_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: 441 Temperature: 1.100000 Total energy: -2042.697147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.697147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.046599 (E_RNA) where: Base-Base interactions energy: -1389.897 where: short stacking energy: -612.358 Base-Backbone interact. energy: -5.509 local terms energy: -650.640588 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -137.241 flat angles C4'-P-C4' energy: -134.981 flat angles P-C4'-P energy: -97.286 tors. eta vs tors. theta energy: -168.660 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1904.649400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.465122 (E_RNA) where: Base-Base interactions energy: -1255.029 where: short stacking energy: -544.528 Base-Backbone interact. energy: -4.412 local terms energy: -655.024777 where: bonds (distance) C4'-P energy: -131.394 bonds (distance) P-C4' energy: -128.206 flat angles C4'-P-C4' energy: -129.862 flat angles P-C4'-P energy: -97.187 tors. eta vs tors. theta energy: -168.375 Dist. restrs. and SS energy: 9.816 (S_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: 441 Temperature: 1.200000 Total energy: -1630.656305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.656305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.766311 (E_RNA) where: Base-Base interactions energy: -1066.453 where: short stacking energy: -473.688 Base-Backbone interact. energy: -0.522 local terms energy: -565.791741 where: bonds (distance) C4'-P energy: -108.015 bonds (distance) P-C4' energy: -107.112 flat angles C4'-P-C4' energy: -150.791 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -125.173 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1495.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.821966 (E_RNA) where: Base-Base interactions energy: -970.899 where: short stacking energy: -425.148 Base-Backbone interact. energy: -0.918 local terms energy: -527.005569 where: bonds (distance) C4'-P energy: -112.576 bonds (distance) P-C4' energy: -109.809 flat angles C4'-P-C4' energy: -116.028 flat angles P-C4'-P energy: -75.847 tors. eta vs tors. theta energy: -112.747 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1417.103848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.103848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.748658 (E_RNA) where: Base-Base interactions energy: -909.687 where: short stacking energy: -375.887 Base-Backbone interact. energy: -0.469 local terms energy: -527.592683 where: bonds (distance) C4'-P energy: -111.507 bonds (distance) P-C4' energy: -127.433 flat angles C4'-P-C4' energy: -112.696 flat angles P-C4'-P energy: -77.881 tors. eta vs tors. theta energy: -98.076 Dist. restrs. and SS energy: 20.645 (S_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: -1404.580400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.580400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.340552 (E_RNA) where: Base-Base interactions energy: -872.824 where: short stacking energy: -367.712 Base-Backbone interact. energy: 3.316 local terms energy: -541.832751 where: bonds (distance) C4'-P energy: -116.987 bonds (distance) P-C4' energy: -127.069 flat angles C4'-P-C4' energy: -134.338 flat angles P-C4'-P energy: -69.790 tors. eta vs tors. theta energy: -93.649 Dist. restrs. and SS energy: 6.760 (S_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: 442 Temperature: 0.900000 Total energy: -2410.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.716080 (E_RNA) where: Base-Base interactions energy: -1663.346 where: short stacking energy: -688.716 Base-Backbone interact. energy: -11.527 local terms energy: -737.843314 where: bonds (distance) C4'-P energy: -158.688 bonds (distance) P-C4' energy: -132.082 flat angles C4'-P-C4' energy: -150.834 flat angles P-C4'-P energy: -90.248 tors. eta vs tors. theta energy: -205.991 Dist. restrs. and SS energy: 2.121 (S_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: -2331.240926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.240926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.683034 (E_RNA) where: Base-Base interactions energy: -1583.294 where: short stacking energy: -674.669 Base-Backbone interact. energy: -4.420 local terms energy: -750.969516 where: bonds (distance) C4'-P energy: -141.441 bonds (distance) P-C4' energy: -146.464 flat angles C4'-P-C4' energy: -161.750 flat angles P-C4'-P energy: -87.113 tors. eta vs tors. theta energy: -214.202 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2231.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.907786 (E_RNA) where: Base-Base interactions energy: -1519.434 where: short stacking energy: -654.449 Base-Backbone interact. energy: -3.394 local terms energy: -712.080352 where: bonds (distance) C4'-P energy: -122.682 bonds (distance) P-C4' energy: -133.499 flat angles C4'-P-C4' energy: -150.945 flat angles P-C4'-P energy: -102.961 tors. eta vs tors. theta energy: -201.993 Dist. restrs. and SS energy: 3.845 (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: 442 Temperature: 1.050000 Total energy: -2176.482935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.482935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.801188 (E_RNA) where: Base-Base interactions energy: -1485.138 where: short stacking energy: -632.734 Base-Backbone interact. energy: -2.332 local terms energy: -695.331390 where: bonds (distance) C4'-P energy: -117.235 bonds (distance) P-C4' energy: -130.943 flat angles C4'-P-C4' energy: -151.154 flat angles P-C4'-P energy: -109.258 tors. eta vs tors. theta energy: -186.742 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1933.581119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.581119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.004077 (E_RNA) where: Base-Base interactions energy: -1282.571 where: short stacking energy: -581.820 Base-Backbone interact. energy: -0.271 local terms energy: -658.162039 where: bonds (distance) C4'-P energy: -120.475 bonds (distance) P-C4' energy: -124.720 flat angles C4'-P-C4' energy: -147.355 flat angles P-C4'-P energy: -91.795 tors. eta vs tors. theta energy: -173.817 Dist. restrs. and SS energy: 7.423 (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: 442 Temperature: 1.150000 Total energy: -1841.389872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.389872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.951494 (E_RNA) where: Base-Base interactions energy: -1229.887 where: short stacking energy: -502.679 Base-Backbone interact. energy: -3.725 local terms energy: -612.339235 where: bonds (distance) C4'-P energy: -108.656 bonds (distance) P-C4' energy: -128.327 flat angles C4'-P-C4' energy: -142.000 flat angles P-C4'-P energy: -89.954 tors. eta vs tors. theta energy: -143.401 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1726.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.292865 (E_RNA) where: Base-Base interactions energy: -1149.233 where: short stacking energy: -498.583 Base-Backbone interact. energy: -3.790 local terms energy: -575.270634 where: bonds (distance) C4'-P energy: -120.528 bonds (distance) P-C4' energy: -115.863 flat angles C4'-P-C4' energy: -134.245 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -134.376 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1487.943692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.943692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.700544 (E_RNA) where: Base-Base interactions energy: -1018.732 where: short stacking energy: -417.276 Base-Backbone interact. energy: 0.661 local terms energy: -472.629946 where: bonds (distance) C4'-P energy: -90.300 bonds (distance) P-C4' energy: -103.225 flat angles C4'-P-C4' energy: -104.968 flat angles P-C4'-P energy: -73.924 tors. eta vs tors. theta energy: -100.214 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1408.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.300896 (E_RNA) where: Base-Base interactions energy: -934.639 where: short stacking energy: -397.667 Base-Backbone interact. energy: -4.034 local terms energy: -483.627823 where: bonds (distance) C4'-P energy: -107.352 bonds (distance) P-C4' energy: -104.756 flat angles C4'-P-C4' energy: -110.159 flat angles P-C4'-P energy: -67.148 tors. eta vs tors. theta energy: -94.213 Dist. restrs. and SS energy: 14.255 (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: 442 Temperature: 1.350000 Total energy: -1372.284954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.284954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.448589 (E_RNA) where: Base-Base interactions energy: -906.606 where: short stacking energy: -381.953 Base-Backbone interact. energy: -3.081 local terms energy: -472.762092 where: bonds (distance) C4'-P energy: -107.705 bonds (distance) P-C4' energy: -94.124 flat angles C4'-P-C4' energy: -95.850 flat angles P-C4'-P energy: -77.034 tors. eta vs tors. theta energy: -98.048 Dist. restrs. and SS energy: 10.164 (S_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: 443 Temperature: 0.900000 Total energy: -2426.941014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.683173 (E_RNA) where: Base-Base interactions energy: -1668.884 where: short stacking energy: -677.418 Base-Backbone interact. energy: -6.902 local terms energy: -752.897378 where: bonds (distance) C4'-P energy: -125.199 bonds (distance) P-C4' energy: -141.776 flat angles C4'-P-C4' energy: -156.319 flat angles P-C4'-P energy: -111.677 tors. eta vs tors. theta energy: -217.927 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: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2332.737348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.737348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.008212 (E_RNA) where: Base-Base interactions energy: -1592.390 where: short stacking energy: -686.144 Base-Backbone interact. energy: -7.128 local terms energy: -741.490872 where: bonds (distance) C4'-P energy: -132.908 bonds (distance) P-C4' energy: -140.653 flat angles C4'-P-C4' energy: -149.671 flat angles P-C4'-P energy: -101.986 tors. eta vs tors. theta energy: -216.273 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: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2202.632741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.632741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.247093 (E_RNA) where: Base-Base interactions energy: -1503.329 where: short stacking energy: -650.656 Base-Backbone interact. energy: -3.829 local terms energy: -700.088951 where: bonds (distance) C4'-P energy: -131.608 bonds (distance) P-C4' energy: -136.982 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -104.443 tors. eta vs tors. theta energy: -186.879 Dist. restrs. and SS energy: 4.614 (S_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: 443 Temperature: 1.050000 Total energy: -2169.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.773640 (E_RNA) where: Base-Base interactions energy: -1507.802 where: short stacking energy: -629.912 Base-Backbone interact. energy: -2.405 local terms energy: -665.566482 where: bonds (distance) C4'-P energy: -137.523 bonds (distance) P-C4' energy: -117.266 flat angles C4'-P-C4' energy: -145.038 flat angles P-C4'-P energy: -71.852 tors. eta vs tors. theta energy: -193.887 Dist. restrs. and SS energy: 5.990 (S_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: 443 Temperature: 1.100000 Total energy: -1982.049714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.049714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.166872 (E_RNA) where: Base-Base interactions energy: -1296.703 where: short stacking energy: -574.608 Base-Backbone interact. energy: -1.989 local terms energy: -686.474487 where: bonds (distance) C4'-P energy: -142.799 bonds (distance) P-C4' energy: -117.532 flat angles C4'-P-C4' energy: -153.337 flat angles P-C4'-P energy: -105.724 tors. eta vs tors. theta energy: -167.082 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1887.632069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.632069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.539908 (E_RNA) where: Base-Base interactions energy: -1295.973 where: short stacking energy: -550.562 Base-Backbone interact. energy: 7.891 local terms energy: -602.457611 where: bonds (distance) C4'-P energy: -125.440 bonds (distance) P-C4' energy: -119.220 flat angles C4'-P-C4' energy: -126.420 flat angles P-C4'-P energy: -85.052 tors. eta vs tors. theta energy: -146.326 Dist. restrs. and SS energy: 2.908 (S_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: 443 Temperature: 1.200000 Total energy: -1724.397682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.397682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.599403 (E_RNA) where: Base-Base interactions energy: -1168.793 where: short stacking energy: -503.303 Base-Backbone interact. energy: -5.348 local terms energy: -553.457603 where: bonds (distance) C4'-P energy: -102.130 bonds (distance) P-C4' energy: -96.925 flat angles C4'-P-C4' energy: -129.360 flat angles P-C4'-P energy: -81.879 tors. eta vs tors. theta energy: -143.164 Dist. restrs. and SS energy: 3.202 (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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1537.472801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.472801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.236656 (E_RNA) where: Base-Base interactions energy: -1006.853 where: short stacking energy: -420.978 Base-Backbone interact. energy: 4.580 local terms energy: -538.963634 where: bonds (distance) C4'-P energy: -109.631 bonds (distance) P-C4' energy: -118.176 flat angles C4'-P-C4' energy: -122.948 flat angles P-C4'-P energy: -85.261 tors. eta vs tors. theta energy: -102.947 Dist. restrs. and SS energy: 3.764 (S_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: 443 Temperature: 1.300000 Total energy: -1382.369474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.369474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.677212 (E_RNA) where: Base-Base interactions energy: -914.234 where: short stacking energy: -365.604 Base-Backbone interact. energy: 3.255 local terms energy: -481.697468 where: bonds (distance) C4'-P energy: -103.343 bonds (distance) P-C4' energy: -120.934 flat angles C4'-P-C4' energy: -109.281 flat angles P-C4'-P energy: -71.486 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 10.308 (S_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: 443 Temperature: 1.350000 Total energy: -1319.216411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.216411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.370742 (E_RNA) where: Base-Base interactions energy: -849.724 where: short stacking energy: -358.855 Base-Backbone interact. energy: 3.295 local terms energy: -478.941242 where: bonds (distance) C4'-P energy: -89.866 bonds (distance) P-C4' energy: -125.969 flat angles C4'-P-C4' energy: -116.335 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -91.143 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: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2414.530135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.530135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.344102 (E_RNA) where: Base-Base interactions energy: -1642.081 where: short stacking energy: -665.592 Base-Backbone interact. energy: -6.108 local terms energy: -769.154566 where: bonds (distance) C4'-P energy: -146.003 bonds (distance) P-C4' energy: -138.528 flat angles C4'-P-C4' energy: -156.228 flat angles P-C4'-P energy: -112.749 tors. eta vs tors. theta energy: -215.647 Dist. restrs. and SS energy: 2.814 (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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2334.193660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.193660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.765981 (E_RNA) where: Base-Base interactions energy: -1601.549 where: short stacking energy: -650.972 Base-Backbone interact. energy: -0.700 local terms energy: -739.517647 where: bonds (distance) C4'-P energy: -146.087 bonds (distance) P-C4' energy: -125.247 flat angles C4'-P-C4' energy: -150.085 flat angles P-C4'-P energy: -105.409 tors. eta vs tors. theta energy: -212.689 Dist. restrs. and SS energy: 7.572 (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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2180.080451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.080451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.955264 (E_RNA) where: Base-Base interactions energy: -1481.195 where: short stacking energy: -593.515 Base-Backbone interact. energy: -7.224 local terms energy: -696.535511 where: bonds (distance) C4'-P energy: -131.567 bonds (distance) P-C4' energy: -129.464 flat angles C4'-P-C4' energy: -159.781 flat angles P-C4'-P energy: -110.399 tors. eta vs tors. theta energy: -165.325 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2166.320455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.320455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.509694 (E_RNA) where: Base-Base interactions energy: -1492.626 where: short stacking energy: -632.874 Base-Backbone interact. energy: -4.900 local terms energy: -673.983507 where: bonds (distance) C4'-P energy: -120.109 bonds (distance) P-C4' energy: -128.981 flat angles C4'-P-C4' energy: -146.691 flat angles P-C4'-P energy: -92.452 tors. eta vs tors. theta energy: -185.751 Dist. restrs. and SS energy: 5.189 (S_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: 444 Temperature: 1.100000 Total energy: -2010.949722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.949722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.619627 (E_RNA) where: Base-Base interactions energy: -1325.437 where: short stacking energy: -566.894 Base-Backbone interact. energy: -1.284 local terms energy: -685.898557 where: bonds (distance) C4'-P energy: -129.848 bonds (distance) P-C4' energy: -129.571 flat angles C4'-P-C4' energy: -144.842 flat angles P-C4'-P energy: -101.368 tors. eta vs tors. theta energy: -180.269 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1897.010371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.010371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.548503 (E_RNA) where: Base-Base interactions energy: -1280.419 where: short stacking energy: -531.312 Base-Backbone interact. energy: -4.261 local terms energy: -614.868353 where: bonds (distance) C4'-P energy: -118.770 bonds (distance) P-C4' energy: -131.496 flat angles C4'-P-C4' energy: -135.999 flat angles P-C4'-P energy: -70.405 tors. eta vs tors. theta energy: -158.198 Dist. restrs. and SS energy: 2.538 (S_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: 444 Temperature: 1.200000 Total energy: -1664.802690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.802690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.714372 (E_RNA) where: Base-Base interactions energy: -1116.858 where: short stacking energy: -513.691 Base-Backbone interact. energy: -1.073 local terms energy: -550.783258 where: bonds (distance) C4'-P energy: -101.565 bonds (distance) P-C4' energy: -98.242 flat angles C4'-P-C4' energy: -131.060 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -136.944 Dist. restrs. and SS energy: 3.912 (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: 444 Temperature: 1.250000 Total energy: -1477.247188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.247188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.125307 (E_RNA) where: Base-Base interactions energy: -965.226 where: short stacking energy: -408.976 Base-Backbone interact. energy: -2.795 local terms energy: -515.104111 where: bonds (distance) C4'-P energy: -106.080 bonds (distance) P-C4' energy: -113.122 flat angles C4'-P-C4' energy: -131.428 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: 5.878 (S_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: 444 Temperature: 1.300000 Total energy: -1427.907586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.907586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.575561 (E_RNA) where: Base-Base interactions energy: -936.870 where: short stacking energy: -417.116 Base-Backbone interact. energy: -4.155 local terms energy: -489.550898 where: bonds (distance) C4'-P energy: -113.812 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -110.919 flat angles P-C4'-P energy: -73.333 tors. eta vs tors. theta energy: -104.392 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1278.995611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.995611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.670532 (E_RNA) where: Base-Base interactions energy: -856.219 where: short stacking energy: -339.205 Base-Backbone interact. energy: -0.247 local terms energy: -436.204106 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -114.424 flat angles C4'-P-C4' energy: -111.938 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: 13.675 (S_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: 445 Temperature: 0.900000 Total energy: -2443.423537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.911966 (E_RNA) where: Base-Base interactions energy: -1680.962 where: short stacking energy: -684.055 Base-Backbone interact. energy: -3.114 local terms energy: -760.835240 where: bonds (distance) C4'-P energy: -141.975 bonds (distance) P-C4' energy: -144.877 flat angles C4'-P-C4' energy: -157.365 flat angles P-C4'-P energy: -102.188 tors. eta vs tors. theta energy: -214.430 Dist. restrs. and SS energy: 1.488 (S_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: -2334.559702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.559702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.442964 (E_RNA) where: Base-Base interactions energy: -1587.392 where: short stacking energy: -672.718 Base-Backbone interact. energy: -5.858 local terms energy: -750.193496 where: bonds (distance) C4'-P energy: -132.112 bonds (distance) P-C4' energy: -138.980 flat angles C4'-P-C4' energy: -147.387 flat angles P-C4'-P energy: -108.280 tors. eta vs tors. theta energy: -223.434 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2172.540696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.540696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.653316 (E_RNA) where: Base-Base interactions energy: -1466.090 where: short stacking energy: -632.945 Base-Backbone interact. energy: -2.381 local terms energy: -709.181383 where: bonds (distance) C4'-P energy: -136.872 bonds (distance) P-C4' energy: -123.280 flat angles C4'-P-C4' energy: -152.915 flat angles P-C4'-P energy: -99.064 tors. eta vs tors. theta energy: -197.051 Dist. restrs. and SS energy: 5.113 (S_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: 445 Temperature: 1.050000 Total energy: -2183.189193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.189193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.602283 (E_RNA) where: Base-Base interactions energy: -1501.221 where: short stacking energy: -632.291 Base-Backbone interact. energy: -1.404 local terms energy: -684.977062 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -123.273 flat angles C4'-P-C4' energy: -146.102 flat angles P-C4'-P energy: -87.699 tors. eta vs tors. theta energy: -195.583 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2010.595108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.595108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.735162 (E_RNA) where: Base-Base interactions energy: -1339.919 where: short stacking energy: -589.631 Base-Backbone interact. energy: -4.926 local terms energy: -668.890662 where: bonds (distance) C4'-P energy: -124.223 bonds (distance) P-C4' energy: -125.873 flat angles C4'-P-C4' energy: -143.086 flat angles P-C4'-P energy: -102.618 tors. eta vs tors. theta energy: -173.091 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: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1839.278832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.278832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.006478 (E_RNA) where: Base-Base interactions energy: -1242.171 where: short stacking energy: -532.938 Base-Backbone interact. energy: -1.482 local terms energy: -597.354269 where: bonds (distance) C4'-P energy: -119.669 bonds (distance) P-C4' energy: -112.335 flat angles C4'-P-C4' energy: -127.493 flat angles P-C4'-P energy: -84.312 tors. eta vs tors. theta energy: -153.545 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1663.282308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.282308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.889791 (E_RNA) where: Base-Base interactions energy: -1124.136 where: short stacking energy: -479.002 Base-Backbone interact. energy: 0.592 local terms energy: -543.346305 where: bonds (distance) C4'-P energy: -112.470 bonds (distance) P-C4' energy: -104.193 flat angles C4'-P-C4' energy: -135.831 flat angles P-C4'-P energy: -71.470 tors. eta vs tors. theta energy: -119.383 Dist. restrs. and SS energy: 3.607 (S_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: -1537.643975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.643975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.563453 (E_RNA) where: Base-Base interactions energy: -996.973 where: short stacking energy: -412.692 Base-Backbone interact. energy: 3.390 local terms energy: -547.980514 where: bonds (distance) C4'-P energy: -117.375 bonds (distance) P-C4' energy: -121.450 flat angles C4'-P-C4' energy: -118.517 flat angles P-C4'-P energy: -79.606 tors. eta vs tors. theta energy: -111.033 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1385.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.470989 (E_RNA) where: Base-Base interactions energy: -910.338 where: short stacking energy: -371.930 Base-Backbone interact. energy: 1.049 local terms energy: -478.181980 where: bonds (distance) C4'-P energy: -89.802 bonds (distance) P-C4' energy: -105.806 flat angles C4'-P-C4' energy: -118.072 flat angles P-C4'-P energy: -78.589 tors. eta vs tors. theta energy: -85.914 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1332.716443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.716443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.958063 (E_RNA) where: Base-Base interactions energy: -879.460 where: short stacking energy: -369.859 Base-Backbone interact. energy: -0.791 local terms energy: -461.707282 where: bonds (distance) C4'-P energy: -111.279 bonds (distance) P-C4' energy: -105.719 flat angles C4'-P-C4' energy: -117.622 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 9.242 (S_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: 446 Temperature: 0.900000 Total energy: -2466.706099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.706099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.107430 (E_RNA) where: Base-Base interactions energy: -1704.051 where: short stacking energy: -717.445 Base-Backbone interact. energy: -5.827 local terms energy: -760.229137 where: bonds (distance) C4'-P energy: -134.863 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -164.520 flat angles P-C4'-P energy: -105.956 tors. eta vs tors. theta energy: -221.091 Dist. restrs. and SS energy: 3.401 (S_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: -2297.937047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.937047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.880130 (E_RNA) where: Base-Base interactions energy: -1578.615 where: short stacking energy: -669.402 Base-Backbone interact. energy: 1.435 local terms energy: -728.700086 where: bonds (distance) C4'-P energy: -127.889 bonds (distance) P-C4' energy: -130.893 flat angles C4'-P-C4' energy: -154.845 flat angles P-C4'-P energy: -101.064 tors. eta vs tors. theta energy: -214.008 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2227.970888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.970888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.061757 (E_RNA) where: Base-Base interactions energy: -1501.356 where: short stacking energy: -639.040 Base-Backbone interact. energy: 0.465 local terms energy: -732.170066 where: bonds (distance) C4'-P energy: -124.306 bonds (distance) P-C4' energy: -142.122 flat angles C4'-P-C4' energy: -149.697 flat angles P-C4'-P energy: -108.178 tors. eta vs tors. theta energy: -207.867 Dist. restrs. and SS energy: 5.091 (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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2136.901467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.901467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.403245 (E_RNA) where: Base-Base interactions energy: -1468.857 where: short stacking energy: -599.652 Base-Backbone interact. energy: -2.642 local terms energy: -669.904444 where: bonds (distance) C4'-P energy: -126.981 bonds (distance) P-C4' energy: -125.355 flat angles C4'-P-C4' energy: -147.308 flat angles P-C4'-P energy: -97.625 tors. eta vs tors. theta energy: -172.634 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2020.218182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.218182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.285100 (E_RNA) where: Base-Base interactions energy: -1323.831 where: short stacking energy: -608.625 Base-Backbone interact. energy: 0.625 local terms energy: -703.079535 where: bonds (distance) C4'-P energy: -115.207 bonds (distance) P-C4' energy: -130.897 flat angles C4'-P-C4' energy: -149.728 flat angles P-C4'-P energy: -106.300 tors. eta vs tors. theta energy: -200.949 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: 446 Temperature: 1.150000 Total energy: -1883.055771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.055771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.548726 (E_RNA) where: Base-Base interactions energy: -1263.835 where: short stacking energy: -544.583 Base-Backbone interact. energy: -4.095 local terms energy: -617.618815 where: bonds (distance) C4'-P energy: -120.751 bonds (distance) P-C4' energy: -142.046 flat angles C4'-P-C4' energy: -109.098 flat angles P-C4'-P energy: -78.936 tors. eta vs tors. theta energy: -166.788 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1652.028358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.028358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.159525 (E_RNA) where: Base-Base interactions energy: -1113.630 where: short stacking energy: -474.685 Base-Backbone interact. energy: -2.238 local terms energy: -540.291684 where: bonds (distance) C4'-P energy: -107.672 bonds (distance) P-C4' energy: -115.219 flat angles C4'-P-C4' energy: -125.516 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -115.878 Dist. restrs. and SS energy: 4.131 (S_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: -1516.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.629204 (E_RNA) where: Base-Base interactions energy: -1015.416 where: short stacking energy: -427.945 Base-Backbone interact. energy: 3.386 local terms energy: -509.599174 where: bonds (distance) C4'-P energy: -114.006 bonds (distance) P-C4' energy: -102.083 flat angles C4'-P-C4' energy: -123.414 flat angles P-C4'-P energy: -68.648 tors. eta vs tors. theta energy: -101.449 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1350.955734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.955734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.861582 (E_RNA) where: Base-Base interactions energy: -883.977 where: short stacking energy: -368.945 Base-Backbone interact. energy: -1.105 local terms energy: -471.779220 where: bonds (distance) C4'-P energy: -101.810 bonds (distance) P-C4' energy: -112.082 flat angles C4'-P-C4' energy: -105.013 flat angles P-C4'-P energy: -71.635 tors. eta vs tors. theta energy: -81.240 Dist. restrs. and SS energy: 5.906 (S_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: 446 Temperature: 1.350000 Total energy: -1283.237900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.237900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.169377 (E_RNA) where: Base-Base interactions energy: -818.015 where: short stacking energy: -335.989 Base-Backbone interact. energy: 4.632 local terms energy: -484.786162 where: bonds (distance) C4'-P energy: -119.344 bonds (distance) P-C4' energy: -117.599 flat angles C4'-P-C4' energy: -110.772 flat angles P-C4'-P energy: -72.212 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 14.931 (S_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: 447 Temperature: 0.900000 Total energy: -2445.829724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.829724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.784804 (E_RNA) where: Base-Base interactions energy: -1697.996 where: short stacking energy: -705.986 Base-Backbone interact. energy: -8.331 local terms energy: -743.458499 where: bonds (distance) C4'-P energy: -127.097 bonds (distance) P-C4' energy: -132.975 flat angles C4'-P-C4' energy: -162.226 flat angles P-C4'-P energy: -98.741 tors. eta vs tors. theta energy: -222.419 Dist. restrs. and SS energy: 3.955 (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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2344.827600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.827600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.741347 (E_RNA) where: Base-Base interactions energy: -1574.924 where: short stacking energy: -674.217 Base-Backbone interact. energy: -2.208 local terms energy: -772.609491 where: bonds (distance) C4'-P energy: -145.078 bonds (distance) P-C4' energy: -148.392 flat angles C4'-P-C4' energy: -160.363 flat angles P-C4'-P energy: -101.615 tors. eta vs tors. theta energy: -217.161 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2151.453648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.453648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.698755 (E_RNA) where: Base-Base interactions energy: -1469.594 where: short stacking energy: -622.407 Base-Backbone interact. energy: -3.436 local terms energy: -682.669710 where: bonds (distance) C4'-P energy: -124.269 bonds (distance) P-C4' energy: -145.903 flat angles C4'-P-C4' energy: -156.510 flat angles P-C4'-P energy: -88.807 tors. eta vs tors. theta energy: -167.181 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2154.048615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.048615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.160267 (E_RNA) where: Base-Base interactions energy: -1461.951 where: short stacking energy: -607.507 Base-Backbone interact. energy: -3.468 local terms energy: -691.741244 where: bonds (distance) C4'-P energy: -138.948 bonds (distance) P-C4' energy: -130.300 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -104.280 tors. eta vs tors. theta energy: -181.017 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1965.251222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.251222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.475639 (E_RNA) where: Base-Base interactions energy: -1317.013 where: short stacking energy: -567.300 Base-Backbone interact. energy: -2.443 local terms energy: -651.019369 where: bonds (distance) C4'-P energy: -126.534 bonds (distance) P-C4' energy: -128.152 flat angles C4'-P-C4' energy: -135.594 flat angles P-C4'-P energy: -94.028 tors. eta vs tors. theta energy: -166.712 Dist. restrs. and SS energy: 5.224 (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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1924.853728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.853728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.163415 (E_RNA) where: Base-Base interactions energy: -1291.524 where: short stacking energy: -527.962 Base-Backbone interact. energy: -7.317 local terms energy: -628.322474 where: bonds (distance) C4'-P energy: -139.582 bonds (distance) P-C4' energy: -125.429 flat angles C4'-P-C4' energy: -140.924 flat angles P-C4'-P energy: -80.706 tors. eta vs tors. theta energy: -141.680 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1624.499220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.499220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.578957 (E_RNA) where: Base-Base interactions energy: -1094.122 where: short stacking energy: -478.561 Base-Backbone interact. energy: 2.336 local terms energy: -541.793393 where: bonds (distance) C4'-P energy: -105.522 bonds (distance) P-C4' energy: -101.939 flat angles C4'-P-C4' energy: -137.073 flat angles P-C4'-P energy: -76.145 tors. eta vs tors. theta energy: -121.115 Dist. restrs. and SS energy: 9.080 (S_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: -1518.055863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.055863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.258344 (E_RNA) where: Base-Base interactions energy: -1023.162 where: short stacking energy: -444.230 Base-Backbone interact. energy: -4.185 local terms energy: -492.910803 where: bonds (distance) C4'-P energy: -116.187 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -110.566 flat angles P-C4'-P energy: -65.054 tors. eta vs tors. theta energy: -98.364 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1365.554998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.554998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.530329 (E_RNA) where: Base-Base interactions energy: -862.750 where: short stacking energy: -378.261 Base-Backbone interact. energy: -3.442 local terms energy: -503.338553 where: bonds (distance) C4'-P energy: -120.793 bonds (distance) P-C4' energy: -115.733 flat angles C4'-P-C4' energy: -97.519 flat angles P-C4'-P energy: -66.806 tors. eta vs tors. theta energy: -102.488 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1267.721518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.721518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.087178 (E_RNA) where: Base-Base interactions energy: -838.465 where: short stacking energy: -355.690 Base-Backbone interact. energy: -0.883 local terms energy: -450.738900 where: bonds (distance) C4'-P energy: -115.329 bonds (distance) P-C4' energy: -98.639 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 22.366 (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: 448 Temperature: 0.900000 Total energy: -2429.106421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.106421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.104786 (E_RNA) where: Base-Base interactions energy: -1658.651 where: short stacking energy: -698.885 Base-Backbone interact. energy: -5.815 local terms energy: -768.639280 where: bonds (distance) C4'-P energy: -149.267 bonds (distance) P-C4' energy: -146.740 flat angles C4'-P-C4' energy: -160.053 flat angles P-C4'-P energy: -92.391 tors. eta vs tors. theta energy: -220.188 Dist. restrs. and SS energy: 3.998 (S_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: -2326.772509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.772509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.108903 (E_RNA) where: Base-Base interactions energy: -1607.360 where: short stacking energy: -693.119 Base-Backbone interact. energy: -3.303 local terms energy: -724.445427 where: bonds (distance) C4'-P energy: -122.861 bonds (distance) P-C4' energy: -128.320 flat angles C4'-P-C4' energy: -151.480 flat angles P-C4'-P energy: -98.775 tors. eta vs tors. theta energy: -223.009 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2195.420043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.420043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.844722 (E_RNA) where: Base-Base interactions energy: -1498.258 where: short stacking energy: -623.326 Base-Backbone interact. energy: 2.181 local terms energy: -702.767142 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -144.657 flat angles C4'-P-C4' energy: -160.101 flat angles P-C4'-P energy: -91.887 tors. eta vs tors. theta energy: -177.278 Dist. restrs. and SS energy: 3.425 (S_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: 448 Temperature: 1.050000 Total energy: -2122.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.654789 (E_RNA) where: Base-Base interactions energy: -1416.403 where: short stacking energy: -589.723 Base-Backbone interact. energy: -4.554 local terms energy: -706.697454 where: bonds (distance) C4'-P energy: -134.604 bonds (distance) P-C4' energy: -126.108 flat angles C4'-P-C4' energy: -143.692 flat angles P-C4'-P energy: -103.354 tors. eta vs tors. theta energy: -198.940 Dist. restrs. and SS energy: 5.581 (S_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: 448 Temperature: 1.100000 Total energy: -1985.323448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.323448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.010100 (E_RNA) where: Base-Base interactions energy: -1367.670 where: short stacking energy: -566.338 Base-Backbone interact. energy: 0.843 local terms energy: -620.183106 where: bonds (distance) C4'-P energy: -114.829 bonds (distance) P-C4' energy: -123.684 flat angles C4'-P-C4' energy: -142.240 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -155.197 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1884.066352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.066352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.203959 (E_RNA) where: Base-Base interactions energy: -1277.638 where: short stacking energy: -506.818 Base-Backbone interact. energy: 5.335 local terms energy: -616.901279 where: bonds (distance) C4'-P energy: -138.690 bonds (distance) P-C4' energy: -93.838 flat angles C4'-P-C4' energy: -140.931 flat angles P-C4'-P energy: -82.389 tors. eta vs tors. theta energy: -161.053 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1660.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.844245 (E_RNA) where: Base-Base interactions energy: -1108.994 where: short stacking energy: -469.902 Base-Backbone interact. energy: -1.884 local terms energy: -556.966825 where: bonds (distance) C4'-P energy: -110.229 bonds (distance) P-C4' energy: -122.067 flat angles C4'-P-C4' energy: -125.983 flat angles P-C4'-P energy: -87.987 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: 7.307 (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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1535.728892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.728892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.100970 (E_RNA) where: Base-Base interactions energy: -985.783 where: short stacking energy: -432.224 Base-Backbone interact. energy: 0.932 local terms energy: -553.250133 where: bonds (distance) C4'-P energy: -124.640 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -115.622 flat angles P-C4'-P energy: -71.381 tors. eta vs tors. theta energy: -114.444 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1377.779703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.779703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.955753 (E_RNA) where: Base-Base interactions energy: -890.062 where: short stacking energy: -383.779 Base-Backbone interact. energy: 1.376 local terms energy: -492.269756 where: bonds (distance) C4'-P energy: -107.833 bonds (distance) P-C4' energy: -125.443 flat angles C4'-P-C4' energy: -117.152 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -73.682 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1291.879011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.879011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.878004 (E_RNA) where: Base-Base interactions energy: -862.000 where: short stacking energy: -354.093 Base-Backbone interact. energy: 4.108 local terms energy: -449.985526 where: bonds (distance) C4'-P energy: -100.567 bonds (distance) P-C4' energy: -100.578 flat angles C4'-P-C4' energy: -103.295 flat angles P-C4'-P energy: -76.159 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 15.999 (S_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: 449 Temperature: 0.900000 Total energy: -2458.892054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.892054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.917641 (E_RNA) where: Base-Base interactions energy: -1694.313 where: short stacking energy: -685.792 Base-Backbone interact. energy: -8.271 local terms energy: -758.333981 where: bonds (distance) C4'-P energy: -129.138 bonds (distance) P-C4' energy: -139.052 flat angles C4'-P-C4' energy: -160.034 flat angles P-C4'-P energy: -107.943 tors. eta vs tors. theta energy: -222.167 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2332.882431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.882431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.929946 (E_RNA) where: Base-Base interactions energy: -1609.877 where: short stacking energy: -680.046 Base-Backbone interact. energy: -2.836 local terms energy: -727.216914 where: bonds (distance) C4'-P energy: -135.173 bonds (distance) P-C4' energy: -140.195 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -100.084 tors. eta vs tors. theta energy: -207.686 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2199.389977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.389977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.850797 (E_RNA) where: Base-Base interactions energy: -1526.695 where: short stacking energy: -653.255 Base-Backbone interact. energy: -5.736 local terms energy: -670.419154 where: bonds (distance) C4'-P energy: -131.245 bonds (distance) P-C4' energy: -113.116 flat angles C4'-P-C4' energy: -142.767 flat angles P-C4'-P energy: -80.742 tors. eta vs tors. theta energy: -202.550 Dist. restrs. and SS energy: 3.461 (S_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: 449 Temperature: 1.050000 Total energy: -2133.915122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.915122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.176076 (E_RNA) where: Base-Base interactions energy: -1461.890 where: short stacking energy: -625.700 Base-Backbone interact. energy: -3.257 local terms energy: -671.028540 where: bonds (distance) C4'-P energy: -117.146 bonds (distance) P-C4' energy: -125.134 flat angles C4'-P-C4' energy: -138.063 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -199.675 Dist. restrs. and SS energy: 2.261 (S_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: 449 Temperature: 1.100000 Total energy: -2015.394178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.394178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.144625 (E_RNA) where: Base-Base interactions energy: -1360.309 where: short stacking energy: -550.401 Base-Backbone interact. energy: -4.128 local terms energy: -652.707626 where: bonds (distance) C4'-P energy: -116.647 bonds (distance) P-C4' energy: -110.071 flat angles C4'-P-C4' energy: -145.795 flat angles P-C4'-P energy: -108.802 tors. eta vs tors. theta energy: -171.392 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1949.701802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.701802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.811400 (E_RNA) where: Base-Base interactions energy: -1331.471 where: short stacking energy: -572.445 Base-Backbone interact. energy: -0.557 local terms energy: -622.782698 where: bonds (distance) C4'-P energy: -115.371 bonds (distance) P-C4' energy: -129.932 flat angles C4'-P-C4' energy: -135.127 flat angles P-C4'-P energy: -74.343 tors. eta vs tors. theta energy: -168.010 Dist. restrs. and SS energy: 5.110 (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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1671.408716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.408716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.288168 (E_RNA) where: Base-Base interactions energy: -1108.945 where: short stacking energy: -477.728 Base-Backbone interact. energy: -4.236 local terms energy: -563.107601 where: bonds (distance) C4'-P energy: -118.776 bonds (distance) P-C4' energy: -123.141 flat angles C4'-P-C4' energy: -112.426 flat angles P-C4'-P energy: -84.753 tors. eta vs tors. theta energy: -124.011 Dist. restrs. and SS energy: 4.879 (S_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: 449 Temperature: 1.250000 Total energy: -1456.384226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.384226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.844418 (E_RNA) where: Base-Base interactions energy: -935.720 where: short stacking energy: -418.865 Base-Backbone interact. energy: -1.291 local terms energy: -523.832714 where: bonds (distance) C4'-P energy: -106.883 bonds (distance) P-C4' energy: -127.491 flat angles C4'-P-C4' energy: -124.784 flat angles P-C4'-P energy: -71.171 tors. eta vs tors. theta energy: -93.505 Dist. restrs. and SS energy: 4.460 (S_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: -1445.825659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.825659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.274669 (E_RNA) where: Base-Base interactions energy: -944.127 where: short stacking energy: -375.870 Base-Backbone interact. energy: 1.014 local terms energy: -507.162315 where: bonds (distance) C4'-P energy: -103.182 bonds (distance) P-C4' energy: -115.252 flat angles C4'-P-C4' energy: -119.292 flat angles P-C4'-P energy: -84.507 tors. eta vs tors. theta energy: -84.930 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1317.650379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.650379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.618690 (E_RNA) where: Base-Base interactions energy: -849.350 where: short stacking energy: -377.557 Base-Backbone interact. energy: -0.800 local terms energy: -476.468203 where: bonds (distance) C4'-P energy: -115.699 bonds (distance) P-C4' energy: -96.813 flat angles C4'-P-C4' energy: -110.579 flat angles P-C4'-P energy: -74.240 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: 8.968 (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: 450 Temperature: 0.900000 Total energy: -2467.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.484982 (E_RNA) where: Base-Base interactions energy: -1702.625 where: short stacking energy: -707.139 Base-Backbone interact. energy: -8.866 local terms energy: -757.994073 where: bonds (distance) C4'-P energy: -139.914 bonds (distance) P-C4' energy: -146.039 flat angles C4'-P-C4' energy: -161.364 flat angles P-C4'-P energy: -92.354 tors. eta vs tors. theta energy: -218.323 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: 450 Temperature: 0.950000 Total energy: -2344.713753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.713753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.279129 (E_RNA) where: Base-Base interactions energy: -1610.826 where: short stacking energy: -689.287 Base-Backbone interact. energy: -4.611 local terms energy: -736.841655 where: bonds (distance) C4'-P energy: -131.625 bonds (distance) P-C4' energy: -130.622 flat angles C4'-P-C4' energy: -157.567 flat angles P-C4'-P energy: -99.724 tors. eta vs tors. theta energy: -217.304 Dist. restrs. and SS energy: 7.565 (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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2211.146670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.146670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.133186 (E_RNA) where: Base-Base interactions energy: -1504.464 where: short stacking energy: -647.766 Base-Backbone interact. energy: -3.485 local terms energy: -708.184091 where: bonds (distance) C4'-P energy: -122.808 bonds (distance) P-C4' energy: -133.869 flat angles C4'-P-C4' energy: -151.640 flat angles P-C4'-P energy: -100.856 tors. eta vs tors. theta energy: -199.011 Dist. restrs. and SS energy: 4.987 (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: 450 Temperature: 1.050000 Total energy: -2146.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.611743 (E_RNA) where: Base-Base interactions energy: -1472.911 where: short stacking energy: -645.341 Base-Backbone interact. energy: 5.329 local terms energy: -683.029783 where: bonds (distance) C4'-P energy: -127.889 bonds (distance) P-C4' energy: -122.153 flat angles C4'-P-C4' energy: -127.438 flat angles P-C4'-P energy: -101.865 tors. eta vs tors. theta energy: -203.685 Dist. restrs. and SS energy: 3.972 (S_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: 450 Temperature: 1.100000 Total energy: -2007.121975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.121975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.419601 (E_RNA) where: Base-Base interactions energy: -1377.413 where: short stacking energy: -594.309 Base-Backbone interact. energy: 0.390 local terms energy: -633.396345 where: bonds (distance) C4'-P energy: -108.362 bonds (distance) P-C4' energy: -124.938 flat angles C4'-P-C4' energy: -134.387 flat angles P-C4'-P energy: -96.691 tors. eta vs tors. theta energy: -169.018 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1900.869478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.869478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.573551 (E_RNA) where: Base-Base interactions energy: -1258.160 where: short stacking energy: -552.821 Base-Backbone interact. energy: -1.259 local terms energy: -645.154223 where: bonds (distance) C4'-P energy: -132.072 bonds (distance) P-C4' energy: -113.397 flat angles C4'-P-C4' energy: -125.517 flat angles P-C4'-P energy: -93.282 tors. eta vs tors. theta energy: -180.886 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1659.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.830222 (E_RNA) where: Base-Base interactions energy: -1100.498 where: short stacking energy: -444.604 Base-Backbone interact. energy: -1.521 local terms energy: -562.811161 where: bonds (distance) C4'-P energy: -108.376 bonds (distance) P-C4' energy: -110.408 flat angles C4'-P-C4' energy: -132.829 flat angles P-C4'-P energy: -94.881 tors. eta vs tors. theta energy: -116.317 Dist. restrs. and SS energy: 5.458 (S_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: 450 Temperature: 1.250000 Total energy: -1441.678630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.678630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.070588 (E_RNA) where: Base-Base interactions energy: -958.983 where: short stacking energy: -414.240 Base-Backbone interact. energy: -2.481 local terms energy: -481.607296 where: bonds (distance) C4'-P energy: -118.065 bonds (distance) P-C4' energy: -92.152 flat angles C4'-P-C4' energy: -123.624 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -82.700 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1484.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.179608 (E_RNA) where: Base-Base interactions energy: -970.105 where: short stacking energy: -417.932 Base-Backbone interact. energy: -3.326 local terms energy: -514.748454 where: bonds (distance) C4'-P energy: -96.954 bonds (distance) P-C4' energy: -122.127 flat angles C4'-P-C4' energy: -133.448 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -99.235 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1376.249033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.249033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.237404 (E_RNA) where: Base-Base interactions energy: -910.345 where: short stacking energy: -403.510 Base-Backbone interact. energy: 2.155 local terms energy: -475.047700 where: bonds (distance) C4'-P energy: -104.752 bonds (distance) P-C4' energy: -99.606 flat angles C4'-P-C4' energy: -98.769 flat angles P-C4'-P energy: -70.108 tors. eta vs tors. theta energy: -101.812 Dist. restrs. and SS energy: 6.988 (S_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: 451 Temperature: 0.900000 Total energy: -2446.138421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.138421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.541114 (E_RNA) where: Base-Base interactions energy: -1683.315 where: short stacking energy: -699.430 Base-Backbone interact. energy: -11.070 local terms energy: -754.156270 where: bonds (distance) C4'-P energy: -142.771 bonds (distance) P-C4' energy: -145.040 flat angles C4'-P-C4' energy: -150.998 flat angles P-C4'-P energy: -96.278 tors. eta vs tors. theta energy: -219.070 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2336.781627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.819752 (E_RNA) where: Base-Base interactions energy: -1595.537 where: short stacking energy: -665.354 Base-Backbone interact. energy: -6.449 local terms energy: -740.833289 where: bonds (distance) C4'-P energy: -134.690 bonds (distance) P-C4' energy: -136.441 flat angles C4'-P-C4' energy: -169.225 flat angles P-C4'-P energy: -91.283 tors. eta vs tors. theta energy: -209.195 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2195.782726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.782726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.814033 (E_RNA) where: Base-Base interactions energy: -1499.732 where: short stacking energy: -633.377 Base-Backbone interact. energy: -3.980 local terms energy: -699.102109 where: bonds (distance) C4'-P energy: -123.950 bonds (distance) P-C4' energy: -131.706 flat angles C4'-P-C4' energy: -147.088 flat angles P-C4'-P energy: -100.323 tors. eta vs tors. theta energy: -196.035 Dist. restrs. and SS energy: 7.031 (S_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: 451 Temperature: 1.050000 Total energy: -2150.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.425682 (E_RNA) where: Base-Base interactions energy: -1463.573 where: short stacking energy: -643.407 Base-Backbone interact. energy: -2.801 local terms energy: -693.052280 where: bonds (distance) C4'-P energy: -133.797 bonds (distance) P-C4' energy: -125.798 flat angles C4'-P-C4' energy: -142.992 flat angles P-C4'-P energy: -94.163 tors. eta vs tors. theta energy: -196.303 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2001.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.659638 (E_RNA) where: Base-Base interactions energy: -1341.491 where: short stacking energy: -554.398 Base-Backbone interact. energy: -3.856 local terms energy: -658.313252 where: bonds (distance) C4'-P energy: -122.567 bonds (distance) P-C4' energy: -122.719 flat angles C4'-P-C4' energy: -160.623 flat angles P-C4'-P energy: -96.198 tors. eta vs tors. theta energy: -156.206 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: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1880.533299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.533299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.067797 (E_RNA) where: Base-Base interactions energy: -1265.262 where: short stacking energy: -534.452 Base-Backbone interact. energy: 0.071 local terms energy: -621.876436 where: bonds (distance) C4'-P energy: -107.175 bonds (distance) P-C4' energy: -134.730 flat angles C4'-P-C4' energy: -141.567 flat angles P-C4'-P energy: -76.291 tors. eta vs tors. theta energy: -162.113 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1636.885050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.885050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.739741 (E_RNA) where: Base-Base interactions energy: -1111.365 where: short stacking energy: -476.589 Base-Backbone interact. energy: 0.672 local terms energy: -531.046617 where: bonds (distance) C4'-P energy: -116.324 bonds (distance) P-C4' energy: -117.787 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -69.600 tors. eta vs tors. theta energy: -129.012 Dist. restrs. and SS energy: 4.855 (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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1533.445597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.445597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.451877 (E_RNA) where: Base-Base interactions energy: -996.480 where: short stacking energy: -420.759 Base-Backbone interact. energy: -2.321 local terms energy: -536.650507 where: bonds (distance) C4'-P energy: -113.404 bonds (distance) P-C4' energy: -121.730 flat angles C4'-P-C4' energy: -123.968 flat angles P-C4'-P energy: -81.331 tors. eta vs tors. theta energy: -96.218 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1438.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.154305 (E_RNA) where: Base-Base interactions energy: -922.320 where: short stacking energy: -401.397 Base-Backbone interact. energy: 0.493 local terms energy: -519.327569 where: bonds (distance) C4'-P energy: -125.322 bonds (distance) P-C4' energy: -93.040 flat angles C4'-P-C4' energy: -129.104 flat angles P-C4'-P energy: -64.332 tors. eta vs tors. theta energy: -107.529 Dist. restrs. and SS energy: 2.937 (S_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: 451 Temperature: 1.350000 Total energy: -1379.437769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.437769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.958947 (E_RNA) where: Base-Base interactions energy: -911.705 where: short stacking energy: -385.329 Base-Backbone interact. energy: -0.944 local terms energy: -472.310167 where: bonds (distance) C4'-P energy: -74.018 bonds (distance) P-C4' energy: -103.054 flat angles C4'-P-C4' energy: -127.785 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -101.754 Dist. restrs. and SS energy: 5.521 (S_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: 452 Temperature: 0.900000 Total energy: -2481.259862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.259862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.979331 (E_RNA) where: Base-Base interactions energy: -1713.266 where: short stacking energy: -716.971 Base-Backbone interact. energy: -4.128 local terms energy: -766.585697 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -146.820 flat angles C4'-P-C4' energy: -168.068 flat angles P-C4'-P energy: -99.738 tors. eta vs tors. theta energy: -223.498 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2328.972287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.972287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.496816 (E_RNA) where: Base-Base interactions energy: -1571.987 where: short stacking energy: -657.702 Base-Backbone interact. energy: -2.360 local terms energy: -762.150410 where: bonds (distance) C4'-P energy: -150.233 bonds (distance) P-C4' energy: -128.697 flat angles C4'-P-C4' energy: -155.007 flat angles P-C4'-P energy: -115.997 tors. eta vs tors. theta energy: -212.217 Dist. restrs. and SS energy: 7.525 (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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2215.071109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.071109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.494030 (E_RNA) where: Base-Base interactions energy: -1496.228 where: short stacking energy: -642.763 Base-Backbone interact. energy: -2.932 local terms energy: -719.334484 where: bonds (distance) C4'-P energy: -124.075 bonds (distance) P-C4' energy: -137.873 flat angles C4'-P-C4' energy: -151.382 flat angles P-C4'-P energy: -108.742 tors. eta vs tors. theta energy: -197.262 Dist. restrs. and SS energy: 3.423 (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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2079.220214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.220214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.873837 (E_RNA) where: Base-Base interactions energy: -1423.258 where: short stacking energy: -619.107 Base-Backbone interact. energy: -3.741 local terms energy: -656.874542 where: bonds (distance) C4'-P energy: -132.531 bonds (distance) P-C4' energy: -117.829 flat angles C4'-P-C4' energy: -130.419 flat angles P-C4'-P energy: -99.540 tors. eta vs tors. theta energy: -176.555 Dist. restrs. and SS energy: 4.654 (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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1997.191984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.191984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.699469 (E_RNA) where: Base-Base interactions energy: -1372.922 where: short stacking energy: -556.699 Base-Backbone interact. energy: -3.662 local terms energy: -622.114917 where: bonds (distance) C4'-P energy: -126.207 bonds (distance) P-C4' energy: -117.873 flat angles C4'-P-C4' energy: -128.146 flat angles P-C4'-P energy: -89.764 tors. eta vs tors. theta energy: -160.124 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: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1859.058060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.058060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.863529 (E_RNA) where: Base-Base interactions energy: -1235.821 where: short stacking energy: -530.742 Base-Backbone interact. energy: -1.996 local terms energy: -626.046554 where: bonds (distance) C4'-P energy: -125.018 bonds (distance) P-C4' energy: -113.583 flat angles C4'-P-C4' energy: -139.174 flat angles P-C4'-P energy: -81.574 tors. eta vs tors. theta energy: -166.698 Dist. restrs. and SS energy: 4.805 (S_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: 452 Temperature: 1.200000 Total energy: -1658.892374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.892374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.092405 (E_RNA) where: Base-Base interactions energy: -1118.215 where: short stacking energy: -474.726 Base-Backbone interact. energy: -0.565 local terms energy: -546.312212 where: bonds (distance) C4'-P energy: -122.645 bonds (distance) P-C4' energy: -115.448 flat angles C4'-P-C4' energy: -123.624 flat angles P-C4'-P energy: -68.711 tors. eta vs tors. theta energy: -115.885 Dist. restrs. and SS energy: 6.200 (S_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: 452 Temperature: 1.250000 Total energy: -1497.757037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.757037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.061542 (E_RNA) where: Base-Base interactions energy: -960.025 where: short stacking energy: -403.822 Base-Backbone interact. energy: -3.414 local terms energy: -536.622926 where: bonds (distance) C4'-P energy: -114.433 bonds (distance) P-C4' energy: -118.122 flat angles C4'-P-C4' energy: -128.696 flat angles P-C4'-P energy: -87.875 tors. eta vs tors. theta energy: -87.497 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1450.277845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.277845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.162649 (E_RNA) where: Base-Base interactions energy: -946.159 where: short stacking energy: -393.947 Base-Backbone interact. energy: 4.078 local terms energy: -512.081724 where: bonds (distance) C4'-P energy: -117.656 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -101.274 flat angles P-C4'-P energy: -86.568 tors. eta vs tors. theta energy: -92.433 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1370.797862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.797862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.661113 (E_RNA) where: Base-Base interactions energy: -897.767 where: short stacking energy: -373.958 Base-Backbone interact. energy: 1.247 local terms energy: -485.140404 where: bonds (distance) C4'-P energy: -92.697 bonds (distance) P-C4' energy: -116.285 flat angles C4'-P-C4' energy: -105.598 flat angles P-C4'-P energy: -81.358 tors. eta vs tors. theta energy: -89.201 Dist. restrs. and SS energy: 10.863 (S_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: 453 Temperature: 0.900000 Total energy: -2485.195950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.195950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.328764 (E_RNA) where: Base-Base interactions energy: -1708.031 where: short stacking energy: -713.143 Base-Backbone interact. energy: -10.735 local terms energy: -768.562348 where: bonds (distance) C4'-P energy: -141.790 bonds (distance) P-C4' energy: -140.221 flat angles C4'-P-C4' energy: -161.381 flat angles P-C4'-P energy: -111.255 tors. eta vs tors. theta energy: -213.916 Dist. restrs. and SS energy: 2.133 (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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2347.751497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.282934 (E_RNA) where: Base-Base interactions energy: -1610.476 where: short stacking energy: -678.728 Base-Backbone interact. energy: -3.174 local terms energy: -744.633573 where: bonds (distance) C4'-P energy: -129.754 bonds (distance) P-C4' energy: -140.360 flat angles C4'-P-C4' energy: -161.660 flat angles P-C4'-P energy: -92.823 tors. eta vs tors. theta energy: -220.037 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2206.205816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.205816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.657656 (E_RNA) where: Base-Base interactions energy: -1505.791 where: short stacking energy: -640.159 Base-Backbone interact. energy: -3.790 local terms energy: -701.076509 where: bonds (distance) C4'-P energy: -131.486 bonds (distance) P-C4' energy: -124.989 flat angles C4'-P-C4' energy: -163.190 flat angles P-C4'-P energy: -98.084 tors. eta vs tors. theta energy: -183.328 Dist. restrs. and SS energy: 4.452 (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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2100.687363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.687363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.181275 (E_RNA) where: Base-Base interactions energy: -1438.108 where: short stacking energy: -606.306 Base-Backbone interact. energy: 0.074 local terms energy: -671.147242 where: bonds (distance) C4'-P energy: -133.633 bonds (distance) P-C4' energy: -134.788 flat angles C4'-P-C4' energy: -137.370 flat angles P-C4'-P energy: -80.798 tors. eta vs tors. theta energy: -184.558 Dist. restrs. and SS energy: 8.494 (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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2002.214926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.214926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.291588 (E_RNA) where: Base-Base interactions energy: -1346.642 where: short stacking energy: -570.902 Base-Backbone interact. energy: -4.066 local terms energy: -653.583360 where: bonds (distance) C4'-P energy: -118.295 bonds (distance) P-C4' energy: -144.722 flat angles C4'-P-C4' energy: -132.523 flat angles P-C4'-P energy: -92.673 tors. eta vs tors. theta energy: -165.370 Dist. restrs. and SS energy: 2.077 (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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1881.475498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.475498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.971612 (E_RNA) where: Base-Base interactions energy: -1261.843 where: short stacking energy: -520.205 Base-Backbone interact. energy: 1.729 local terms energy: -625.857028 where: bonds (distance) C4'-P energy: -125.408 bonds (distance) P-C4' energy: -130.429 flat angles C4'-P-C4' energy: -127.341 flat angles P-C4'-P energy: -90.415 tors. eta vs tors. theta energy: -152.265 Dist. restrs. and SS energy: 4.496 (S_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: 453 Temperature: 1.200000 Total energy: -1678.861620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.861620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.638344 (E_RNA) where: Base-Base interactions energy: -1110.917 where: short stacking energy: -486.832 Base-Backbone interact. energy: -3.044 local terms energy: -572.677545 where: bonds (distance) C4'-P energy: -118.352 bonds (distance) P-C4' energy: -121.809 flat angles C4'-P-C4' energy: -121.257 flat angles P-C4'-P energy: -95.369 tors. eta vs tors. theta energy: -115.892 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1504.770612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.770612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.314502 (E_RNA) where: Base-Base interactions energy: -986.429 where: short stacking energy: -444.491 Base-Backbone interact. energy: -0.591 local terms energy: -520.294596 where: bonds (distance) C4'-P energy: -107.774 bonds (distance) P-C4' energy: -112.999 flat angles C4'-P-C4' energy: -118.667 flat angles P-C4'-P energy: -67.896 tors. eta vs tors. theta energy: -112.959 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1390.098919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.098919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.850908 (E_RNA) where: Base-Base interactions energy: -929.367 where: short stacking energy: -378.892 Base-Backbone interact. energy: -2.334 local terms energy: -465.149875 where: bonds (distance) C4'-P energy: -85.475 bonds (distance) P-C4' energy: -121.357 flat angles C4'-P-C4' energy: -114.018 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 6.752 (S_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: 453 Temperature: 1.350000 Total energy: -1377.567367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.567367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.942646 (E_RNA) where: Base-Base interactions energy: -907.633 where: short stacking energy: -386.096 Base-Backbone interact. energy: -1.725 local terms energy: -477.585349 where: bonds (distance) C4'-P energy: -89.772 bonds (distance) P-C4' energy: -121.698 flat angles C4'-P-C4' energy: -111.095 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -91.966 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2456.290945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.290945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.391256 (E_RNA) where: Base-Base interactions energy: -1688.006 where: short stacking energy: -702.320 Base-Backbone interact. energy: -9.679 local terms energy: -759.706180 where: bonds (distance) C4'-P energy: -124.035 bonds (distance) P-C4' energy: -133.011 flat angles C4'-P-C4' energy: -168.452 flat angles P-C4'-P energy: -105.909 tors. eta vs tors. theta energy: -228.300 Dist. restrs. and SS energy: 1.100 (S_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: -2333.480155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.480155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.396914 (E_RNA) where: Base-Base interactions energy: -1584.967 where: short stacking energy: -681.403 Base-Backbone interact. energy: -0.389 local terms energy: -753.040647 where: bonds (distance) C4'-P energy: -122.439 bonds (distance) P-C4' energy: -135.512 flat angles C4'-P-C4' energy: -165.394 flat angles P-C4'-P energy: -113.757 tors. eta vs tors. theta energy: -215.938 Dist. restrs. and SS energy: 4.917 (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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2248.323997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.323997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.827334 (E_RNA) where: Base-Base interactions energy: -1554.639 where: short stacking energy: -634.426 Base-Backbone interact. energy: -3.523 local terms energy: -695.665711 where: bonds (distance) C4'-P energy: -132.287 bonds (distance) P-C4' energy: -118.951 flat angles C4'-P-C4' energy: -159.597 flat angles P-C4'-P energy: -97.416 tors. eta vs tors. theta energy: -187.415 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2083.175062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.175062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.342192 (E_RNA) where: Base-Base interactions energy: -1410.252 where: short stacking energy: -590.134 Base-Backbone interact. energy: -3.259 local terms energy: -673.830800 where: bonds (distance) C4'-P energy: -136.261 bonds (distance) P-C4' energy: -128.597 flat angles C4'-P-C4' energy: -142.243 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -175.326 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1990.022379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.022379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.545432 (E_RNA) where: Base-Base interactions energy: -1343.000 where: short stacking energy: -543.541 Base-Backbone interact. energy: -0.556 local terms energy: -647.989459 where: bonds (distance) C4'-P energy: -128.263 bonds (distance) P-C4' energy: -123.162 flat angles C4'-P-C4' energy: -146.082 flat angles P-C4'-P energy: -96.366 tors. eta vs tors. theta energy: -154.117 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1827.801969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.801969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.435542 (E_RNA) where: Base-Base interactions energy: -1240.203 where: short stacking energy: -522.867 Base-Backbone interact. energy: -2.821 local terms energy: -586.411880 where: bonds (distance) C4'-P energy: -103.559 bonds (distance) P-C4' energy: -112.990 flat angles C4'-P-C4' energy: -138.837 flat angles P-C4'-P energy: -71.207 tors. eta vs tors. theta energy: -159.818 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1673.146149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.146149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.164716 (E_RNA) where: Base-Base interactions energy: -1118.249 where: short stacking energy: -479.443 Base-Backbone interact. energy: -3.789 local terms energy: -554.126462 where: bonds (distance) C4'-P energy: -124.603 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -125.758 flat angles P-C4'-P energy: -62.251 tors. eta vs tors. theta energy: -117.650 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1483.666424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.666424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.962779 (E_RNA) where: Base-Base interactions energy: -945.023 where: short stacking energy: -406.665 Base-Backbone interact. energy: -3.349 local terms energy: -541.590787 where: bonds (distance) C4'-P energy: -111.271 bonds (distance) P-C4' energy: -115.170 flat angles C4'-P-C4' energy: -134.414 flat angles P-C4'-P energy: -73.332 tors. eta vs tors. theta energy: -107.404 Dist. restrs. and SS energy: 6.296 (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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1364.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.578393 (E_RNA) where: Base-Base interactions energy: -880.668 where: short stacking energy: -370.044 Base-Backbone interact. energy: 5.240 local terms energy: -503.150290 where: bonds (distance) C4'-P energy: -99.867 bonds (distance) P-C4' energy: -118.338 flat angles C4'-P-C4' energy: -128.590 flat angles P-C4'-P energy: -84.599 tors. eta vs tors. theta energy: -71.755 Dist. restrs. and SS energy: 14.087 (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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1330.496723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.496723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.881821 (E_RNA) where: Base-Base interactions energy: -873.541 where: short stacking energy: -385.611 Base-Backbone interact. energy: 5.842 local terms energy: -471.182825 where: bonds (distance) C4'-P energy: -119.892 bonds (distance) P-C4' energy: -91.146 flat angles C4'-P-C4' energy: -105.493 flat angles P-C4'-P energy: -71.842 tors. eta vs tors. theta energy: -82.809 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: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2456.712937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.712937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.156075 (E_RNA) where: Base-Base interactions energy: -1685.117 where: short stacking energy: -685.463 Base-Backbone interact. energy: -6.163 local terms energy: -767.876294 where: bonds (distance) C4'-P energy: -131.087 bonds (distance) P-C4' energy: -133.093 flat angles C4'-P-C4' energy: -154.717 flat angles P-C4'-P energy: -128.563 tors. eta vs tors. theta energy: -220.416 Dist. restrs. and SS energy: 2.443 (S_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: -2348.944236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.944236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.112557 (E_RNA) where: Base-Base interactions energy: -1587.346 where: short stacking energy: -685.150 Base-Backbone interact. energy: -4.533 local terms energy: -762.234267 where: bonds (distance) C4'-P energy: -139.486 bonds (distance) P-C4' energy: -133.128 flat angles C4'-P-C4' energy: -148.406 flat angles P-C4'-P energy: -114.044 tors. eta vs tors. theta energy: -227.170 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2222.401511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.401511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.693501 (E_RNA) where: Base-Base interactions energy: -1527.705 where: short stacking energy: -660.169 Base-Backbone interact. energy: -2.323 local terms energy: -696.665957 where: bonds (distance) C4'-P energy: -110.908 bonds (distance) P-C4' energy: -142.200 flat angles C4'-P-C4' energy: -156.194 flat angles P-C4'-P energy: -90.596 tors. eta vs tors. theta energy: -196.768 Dist. restrs. and SS energy: 4.292 (S_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: 455 Temperature: 1.050000 Total energy: -2088.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.072599 (E_RNA) where: Base-Base interactions energy: -1417.133 where: short stacking energy: -590.585 Base-Backbone interact. energy: -6.345 local terms energy: -668.594622 where: bonds (distance) C4'-P energy: -129.894 bonds (distance) P-C4' energy: -134.948 flat angles C4'-P-C4' energy: -139.755 flat angles P-C4'-P energy: -97.160 tors. eta vs tors. theta energy: -166.838 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1983.510468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.510468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.976264 (E_RNA) where: Base-Base interactions energy: -1345.860 where: short stacking energy: -557.527 Base-Backbone interact. energy: 0.055 local terms energy: -639.171071 where: bonds (distance) C4'-P energy: -110.066 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -139.162 flat angles P-C4'-P energy: -81.644 tors. eta vs tors. theta energy: -172.889 Dist. restrs. and SS energy: 1.466 (S_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: 455 Temperature: 1.150000 Total energy: -1757.850703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.850703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.632400 (E_RNA) where: Base-Base interactions energy: -1139.666 where: short stacking energy: -529.070 Base-Backbone interact. energy: -2.163 local terms energy: -617.803340 where: bonds (distance) C4'-P energy: -135.719 bonds (distance) P-C4' energy: -121.620 flat angles C4'-P-C4' energy: -129.985 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -139.977 Dist. restrs. and SS energy: 1.782 (S_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: 455 Temperature: 1.200000 Total energy: -1701.373640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.373640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.014787 (E_RNA) where: Base-Base interactions energy: -1145.776 where: short stacking energy: -453.846 Base-Backbone interact. energy: -4.519 local terms energy: -553.719732 where: bonds (distance) C4'-P energy: -125.995 bonds (distance) P-C4' energy: -114.659 flat angles C4'-P-C4' energy: -132.302 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -122.446 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1472.890462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.890462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.300370 (E_RNA) where: Base-Base interactions energy: -943.127 where: short stacking energy: -372.216 Base-Backbone interact. energy: -0.028 local terms energy: -533.144891 where: bonds (distance) C4'-P energy: -130.033 bonds (distance) P-C4' energy: -103.234 flat angles C4'-P-C4' energy: -116.122 flat angles P-C4'-P energy: -93.997 tors. eta vs tors. theta energy: -89.760 Dist. restrs. and SS energy: 3.410 (S_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: -1446.252811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.252811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.288771 (E_RNA) where: Base-Base interactions energy: -935.990 where: short stacking energy: -406.536 Base-Backbone interact. energy: -3.274 local terms energy: -511.024165 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -122.435 flat angles C4'-P-C4' energy: -107.596 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -97.167 Dist. restrs. and SS energy: 4.036 (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: 455 Temperature: 1.350000 Total energy: -1249.762618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.762618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.916924 (E_RNA) where: Base-Base interactions energy: -826.654 where: short stacking energy: -341.370 Base-Backbone interact. energy: -2.055 local terms energy: -431.208067 where: bonds (distance) C4'-P energy: -101.115 bonds (distance) P-C4' energy: -98.553 flat angles C4'-P-C4' energy: -100.530 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 10.154 (S_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: 456 Temperature: 0.900000 Total energy: -2469.088774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.088774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.353074 (E_RNA) where: Base-Base interactions energy: -1718.327 where: short stacking energy: -684.361 Base-Backbone interact. energy: -8.969 local terms energy: -744.057054 where: bonds (distance) C4'-P energy: -139.613 bonds (distance) P-C4' energy: -136.419 flat angles C4'-P-C4' energy: -146.339 flat angles P-C4'-P energy: -99.192 tors. eta vs tors. theta energy: -222.494 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: 456 Temperature: 0.950000 Total energy: -2333.041547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.041547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.717891 (E_RNA) where: Base-Base interactions energy: -1584.484 where: short stacking energy: -693.943 Base-Backbone interact. energy: -1.722 local terms energy: -753.512041 where: bonds (distance) C4'-P energy: -128.913 bonds (distance) P-C4' energy: -132.579 flat angles C4'-P-C4' energy: -162.765 flat angles P-C4'-P energy: -109.932 tors. eta vs tors. theta energy: -219.324 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2239.213073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.493513 (E_RNA) where: Base-Base interactions energy: -1547.906 where: short stacking energy: -635.699 Base-Backbone interact. energy: 1.361 local terms energy: -696.948247 where: bonds (distance) C4'-P energy: -132.611 bonds (distance) P-C4' energy: -122.430 flat angles C4'-P-C4' energy: -153.439 flat angles P-C4'-P energy: -106.039 tors. eta vs tors. theta energy: -182.429 Dist. restrs. and SS energy: 4.280 (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: 456 Temperature: 1.050000 Total energy: -2122.273589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.965505 (E_RNA) where: Base-Base interactions energy: -1445.595 where: short stacking energy: -610.252 Base-Backbone interact. energy: -4.602 local terms energy: -675.767902 where: bonds (distance) C4'-P energy: -114.902 bonds (distance) P-C4' energy: -132.887 flat angles C4'-P-C4' energy: -138.739 flat angles P-C4'-P energy: -104.112 tors. eta vs tors. theta energy: -185.128 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1982.235917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.235917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.890019 (E_RNA) where: Base-Base interactions energy: -1335.016 where: short stacking energy: -582.170 Base-Backbone interact. energy: -4.580 local terms energy: -644.293315 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -121.931 flat angles C4'-P-C4' energy: -141.882 flat angles P-C4'-P energy: -93.137 tors. eta vs tors. theta energy: -167.478 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1752.559302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.559302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.721288 (E_RNA) where: Base-Base interactions energy: -1187.224 where: short stacking energy: -504.110 Base-Backbone interact. energy: -1.210 local terms energy: -567.287415 where: bonds (distance) C4'-P energy: -101.037 bonds (distance) P-C4' energy: -110.992 flat angles C4'-P-C4' energy: -134.209 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -145.352 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1660.209080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.209080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.870744 (E_RNA) where: Base-Base interactions energy: -1120.571 where: short stacking energy: -451.758 Base-Backbone interact. energy: 0.071 local terms energy: -541.371391 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -134.980 flat angles C4'-P-C4' energy: -121.952 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -114.054 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1431.259689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.259689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.347304 (E_RNA) where: Base-Base interactions energy: -926.226 where: short stacking energy: -395.855 Base-Backbone interact. energy: -0.828 local terms energy: -514.293752 where: bonds (distance) C4'-P energy: -112.648 bonds (distance) P-C4' energy: -94.864 flat angles C4'-P-C4' energy: -122.272 flat angles P-C4'-P energy: -76.797 tors. eta vs tors. theta energy: -107.713 Dist. restrs. and SS energy: 10.088 (S_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: -1371.758299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.758299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.864808 (E_RNA) where: Base-Base interactions energy: -911.068 where: short stacking energy: -380.789 Base-Backbone interact. energy: 0.193 local terms energy: -473.989856 where: bonds (distance) C4'-P energy: -114.849 bonds (distance) P-C4' energy: -97.310 flat angles C4'-P-C4' energy: -106.794 flat angles P-C4'-P energy: -67.297 tors. eta vs tors. theta energy: -87.740 Dist. restrs. and SS energy: 13.107 (S_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: 456 Temperature: 1.350000 Total energy: -1260.209509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.209509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.388717 (E_RNA) where: Base-Base interactions energy: -802.494 where: short stacking energy: -353.284 Base-Backbone interact. energy: -2.044 local terms energy: -474.851494 where: bonds (distance) C4'-P energy: -110.828 bonds (distance) P-C4' energy: -106.651 flat angles C4'-P-C4' energy: -113.150 flat angles P-C4'-P energy: -78.428 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 19.179 (S_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: 457 Temperature: 0.900000 Total energy: -2474.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.908484 (E_RNA) where: Base-Base interactions energy: -1707.305 where: short stacking energy: -696.385 Base-Backbone interact. energy: -7.035 local terms energy: -761.568588 where: bonds (distance) C4'-P energy: -144.618 bonds (distance) P-C4' energy: -130.060 flat angles C4'-P-C4' energy: -165.454 flat angles P-C4'-P energy: -98.183 tors. eta vs tors. theta energy: -223.254 Dist. restrs. and SS energy: 1.071 (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: 457 Temperature: 0.950000 Total energy: -2329.132709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.132709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.107538 (E_RNA) where: Base-Base interactions energy: -1601.815 where: short stacking energy: -686.048 Base-Backbone interact. energy: -7.615 local terms energy: -725.677320 where: bonds (distance) C4'-P energy: -126.248 bonds (distance) P-C4' energy: -137.017 flat angles C4'-P-C4' energy: -149.265 flat angles P-C4'-P energy: -102.388 tors. eta vs tors. theta energy: -210.760 Dist. restrs. and SS energy: 5.975 (S_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: 457 Temperature: 1.000000 Total energy: -2226.972674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.972674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.693694 (E_RNA) where: Base-Base interactions energy: -1546.599 where: short stacking energy: -662.969 Base-Backbone interact. energy: -2.661 local terms energy: -680.432923 where: bonds (distance) C4'-P energy: -126.741 bonds (distance) P-C4' energy: -131.705 flat angles C4'-P-C4' energy: -151.499 flat angles P-C4'-P energy: -76.914 tors. eta vs tors. theta energy: -193.573 Dist. restrs. and SS energy: 2.721 (S_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: 457 Temperature: 1.050000 Total energy: -2115.837542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.837542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.881295 (E_RNA) where: Base-Base interactions energy: -1426.900 where: short stacking energy: -611.048 Base-Backbone interact. energy: -4.916 local terms energy: -688.065100 where: bonds (distance) C4'-P energy: -129.715 bonds (distance) P-C4' energy: -143.843 flat angles C4'-P-C4' energy: -139.486 flat angles P-C4'-P energy: -97.631 tors. eta vs tors. theta energy: -177.389 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1954.528699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.528699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.379224 (E_RNA) where: Base-Base interactions energy: -1296.431 where: short stacking energy: -552.054 Base-Backbone interact. energy: -3.462 local terms energy: -657.486247 where: bonds (distance) C4'-P energy: -112.604 bonds (distance) P-C4' energy: -139.822 flat angles C4'-P-C4' energy: -154.267 flat angles P-C4'-P energy: -86.818 tors. eta vs tors. theta energy: -163.975 Dist. restrs. and SS energy: 2.851 (S_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: 457 Temperature: 1.150000 Total energy: -1772.379454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.379454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.521631 (E_RNA) where: Base-Base interactions energy: -1161.988 where: short stacking energy: -495.091 Base-Backbone interact. energy: -4.415 local terms energy: -607.118627 where: bonds (distance) C4'-P energy: -116.006 bonds (distance) P-C4' energy: -124.885 flat angles C4'-P-C4' energy: -133.984 flat angles P-C4'-P energy: -91.696 tors. eta vs tors. theta energy: -140.547 Dist. restrs. and SS energy: 1.142 (S_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: 457 Temperature: 1.200000 Total energy: -1649.359713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.359713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.340484 (E_RNA) where: Base-Base interactions energy: -1081.671 where: short stacking energy: -456.186 Base-Backbone interact. energy: -0.943 local terms energy: -570.725648 where: bonds (distance) C4'-P energy: -94.266 bonds (distance) P-C4' energy: -128.732 flat angles C4'-P-C4' energy: -140.383 flat angles P-C4'-P energy: -81.095 tors. eta vs tors. theta energy: -126.249 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1472.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.567307 (E_RNA) where: Base-Base interactions energy: -968.581 where: short stacking energy: -417.022 Base-Backbone interact. energy: -2.194 local terms energy: -509.791959 where: bonds (distance) C4'-P energy: -91.080 bonds (distance) P-C4' energy: -104.622 flat angles C4'-P-C4' energy: -125.504 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 8.333 (S_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: -1363.243773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.243773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.583215 (E_RNA) where: Base-Base interactions energy: -890.823 where: short stacking energy: -367.140 Base-Backbone interact. energy: -2.605 local terms energy: -475.155131 where: bonds (distance) C4'-P energy: -110.956 bonds (distance) P-C4' energy: -104.582 flat angles C4'-P-C4' energy: -126.507 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -69.731 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1271.466206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.466206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.314495 (E_RNA) where: Base-Base interactions energy: -799.309 where: short stacking energy: -335.501 Base-Backbone interact. energy: 1.526 local terms energy: -484.531838 where: bonds (distance) C4'-P energy: -111.203 bonds (distance) P-C4' energy: -115.845 flat angles C4'-P-C4' energy: -110.002 flat angles P-C4'-P energy: -63.546 tors. eta vs tors. theta energy: -83.935 Dist. restrs. and SS energy: 10.848 (S_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: 458 Temperature: 0.900000 Total energy: -2462.945664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.945664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.556135 (E_RNA) where: Base-Base interactions energy: -1699.522 where: short stacking energy: -698.526 Base-Backbone interact. energy: -2.313 local terms energy: -762.721264 where: bonds (distance) C4'-P energy: -138.100 bonds (distance) P-C4' energy: -133.935 flat angles C4'-P-C4' energy: -149.230 flat angles P-C4'-P energy: -111.524 tors. eta vs tors. theta energy: -229.932 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2354.901926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.901926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.903324 (E_RNA) where: Base-Base interactions energy: -1588.828 where: short stacking energy: -688.815 Base-Backbone interact. energy: -3.826 local terms energy: -771.249591 where: bonds (distance) C4'-P energy: -134.036 bonds (distance) P-C4' energy: -138.933 flat angles C4'-P-C4' energy: -161.442 flat angles P-C4'-P energy: -113.094 tors. eta vs tors. theta energy: -223.745 Dist. restrs. and SS energy: 9.001 (S_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: 458 Temperature: 1.000000 Total energy: -2246.742386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.742386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.237629 (E_RNA) where: Base-Base interactions energy: -1536.856 where: short stacking energy: -637.597 Base-Backbone interact. energy: 5.709 local terms energy: -719.091389 where: bonds (distance) C4'-P energy: -133.033 bonds (distance) P-C4' energy: -142.564 flat angles C4'-P-C4' energy: -145.827 flat angles P-C4'-P energy: -98.291 tors. eta vs tors. theta energy: -199.377 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2084.517173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.517173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.481194 (E_RNA) where: Base-Base interactions energy: -1419.314 where: short stacking energy: -581.142 Base-Backbone interact. energy: 1.980 local terms energy: -671.146731 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -139.210 flat angles C4'-P-C4' energy: -136.663 flat angles P-C4'-P energy: -94.925 tors. eta vs tors. theta energy: -169.553 Dist. restrs. and SS energy: 3.964 (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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1992.121582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.121582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.653435 (E_RNA) where: Base-Base interactions energy: -1368.066 where: short stacking energy: -593.299 Base-Backbone interact. energy: -0.153 local terms energy: -626.435073 where: bonds (distance) C4'-P energy: -117.907 bonds (distance) P-C4' energy: -105.692 flat angles C4'-P-C4' energy: -141.544 flat angles P-C4'-P energy: -96.090 tors. eta vs tors. theta energy: -165.202 Dist. restrs. and SS energy: 2.532 (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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1826.850175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.850175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.730442 (E_RNA) where: Base-Base interactions energy: -1220.665 where: short stacking energy: -524.255 Base-Backbone interact. energy: 1.455 local terms energy: -609.520541 where: bonds (distance) C4'-P energy: -116.563 bonds (distance) P-C4' energy: -133.274 flat angles C4'-P-C4' energy: -118.655 flat angles P-C4'-P energy: -88.770 tors. eta vs tors. theta energy: -152.259 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: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1647.986396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.986396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.879308 (E_RNA) where: Base-Base interactions energy: -1080.205 where: short stacking energy: -442.407 Base-Backbone interact. energy: -0.230 local terms energy: -571.443975 where: bonds (distance) C4'-P energy: -108.977 bonds (distance) P-C4' energy: -128.821 flat angles C4'-P-C4' energy: -146.380 flat angles P-C4'-P energy: -79.996 tors. eta vs tors. theta energy: -107.270 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1475.037806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.037806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.259005 (E_RNA) where: Base-Base interactions energy: -970.417 where: short stacking energy: -399.632 Base-Backbone interact. energy: -4.773 local terms energy: -512.068760 where: bonds (distance) C4'-P energy: -116.465 bonds (distance) P-C4' energy: -116.340 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -87.053 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: 12.221 (S_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: 458 Temperature: 1.300000 Total energy: -1341.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.614319 (E_RNA) where: Base-Base interactions energy: -873.350 where: short stacking energy: -335.354 Base-Backbone interact. energy: 3.565 local terms energy: -481.829353 where: bonds (distance) C4'-P energy: -122.635 bonds (distance) P-C4' energy: -107.626 flat angles C4'-P-C4' energy: -113.445 flat angles P-C4'-P energy: -66.227 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 9.739 (S_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: 458 Temperature: 1.350000 Total energy: -1300.839322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.839322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.113778 (E_RNA) where: Base-Base interactions energy: -825.249 where: short stacking energy: -330.247 Base-Backbone interact. energy: -0.906 local terms energy: -480.959240 where: bonds (distance) C4'-P energy: -112.912 bonds (distance) P-C4' energy: -119.435 flat angles C4'-P-C4' energy: -113.080 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 6.274 (S_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: 459 Temperature: 0.900000 Total energy: -2491.894583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.894583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.395558 (E_RNA) where: Base-Base interactions energy: -1717.541 where: short stacking energy: -684.521 Base-Backbone interact. energy: -7.845 local terms energy: -768.009515 where: bonds (distance) C4'-P energy: -141.295 bonds (distance) P-C4' energy: -137.899 flat angles C4'-P-C4' energy: -152.594 flat angles P-C4'-P energy: -113.195 tors. eta vs tors. theta energy: -223.027 Dist. restrs. and SS energy: 1.501 (S_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: 459 Temperature: 0.950000 Total energy: -2339.150614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.150614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.580014 (E_RNA) where: Base-Base interactions energy: -1602.615 where: short stacking energy: -660.327 Base-Backbone interact. energy: -6.353 local terms energy: -735.612133 where: bonds (distance) C4'-P energy: -136.287 bonds (distance) P-C4' energy: -145.251 flat angles C4'-P-C4' energy: -156.913 flat angles P-C4'-P energy: -98.584 tors. eta vs tors. theta energy: -198.576 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2284.556060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.556060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.561203 (E_RNA) where: Base-Base interactions energy: -1570.362 where: short stacking energy: -669.818 Base-Backbone interact. energy: -3.812 local terms energy: -717.387324 where: bonds (distance) C4'-P energy: -121.865 bonds (distance) P-C4' energy: -143.580 flat angles C4'-P-C4' energy: -147.302 flat angles P-C4'-P energy: -98.481 tors. eta vs tors. theta energy: -206.159 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2053.341162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.341162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.381680 (E_RNA) where: Base-Base interactions energy: -1400.943 where: short stacking energy: -612.292 Base-Backbone interact. energy: 1.050 local terms energy: -655.488784 where: bonds (distance) C4'-P energy: -112.359 bonds (distance) P-C4' energy: -132.572 flat angles C4'-P-C4' energy: -142.726 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -170.510 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2033.472613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.472613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.043138 (E_RNA) where: Base-Base interactions energy: -1393.872 where: short stacking energy: -578.907 Base-Backbone interact. energy: -0.360 local terms energy: -645.811493 where: bonds (distance) C4'-P energy: -116.082 bonds (distance) P-C4' energy: -130.335 flat angles C4'-P-C4' energy: -139.139 flat angles P-C4'-P energy: -86.271 tors. eta vs tors. theta energy: -173.984 Dist. restrs. and SS energy: 6.571 (S_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: 459 Temperature: 1.150000 Total energy: -1778.461549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.461549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.566525 (E_RNA) where: Base-Base interactions energy: -1195.451 where: short stacking energy: -501.534 Base-Backbone interact. energy: -3.030 local terms energy: -582.085339 where: bonds (distance) C4'-P energy: -118.816 bonds (distance) P-C4' energy: -111.101 flat angles C4'-P-C4' energy: -144.877 flat angles P-C4'-P energy: -77.943 tors. eta vs tors. theta energy: -129.348 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1631.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.363016 (E_RNA) where: Base-Base interactions energy: -1071.127 where: short stacking energy: -468.335 Base-Backbone interact. energy: 1.125 local terms energy: -565.360868 where: bonds (distance) C4'-P energy: -117.840 bonds (distance) P-C4' energy: -122.222 flat angles C4'-P-C4' energy: -120.732 flat angles P-C4'-P energy: -91.305 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: 3.576 (S_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: 459 Temperature: 1.250000 Total energy: -1421.865835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.865835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.201964 (E_RNA) where: Base-Base interactions energy: -916.966 where: short stacking energy: -385.404 Base-Backbone interact. energy: 3.045 local terms energy: -512.281802 where: bonds (distance) C4'-P energy: -128.450 bonds (distance) P-C4' energy: -110.126 flat angles C4'-P-C4' energy: -115.482 flat angles P-C4'-P energy: -63.157 tors. eta vs tors. theta energy: -95.067 Dist. restrs. and SS energy: 4.336 (S_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: 459 Temperature: 1.300000 Total energy: -1389.991640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.991640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.680542 (E_RNA) where: Base-Base interactions energy: -887.019 where: short stacking energy: -369.241 Base-Backbone interact. energy: -0.684 local terms energy: -507.977898 where: bonds (distance) C4'-P energy: -108.092 bonds (distance) P-C4' energy: -125.081 flat angles C4'-P-C4' energy: -130.205 flat angles P-C4'-P energy: -62.214 tors. eta vs tors. theta energy: -82.386 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1292.704658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.704658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.183604 (E_RNA) where: Base-Base interactions energy: -861.862 where: short stacking energy: -343.424 Base-Backbone interact. energy: 2.767 local terms energy: -440.088690 where: bonds (distance) C4'-P energy: -107.847 bonds (distance) P-C4' energy: -102.536 flat angles C4'-P-C4' energy: -87.809 flat angles P-C4'-P energy: -74.979 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 6.479 (S_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: 460 Temperature: 0.900000 Total energy: -2447.498141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.498141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.730377 (E_RNA) where: Base-Base interactions energy: -1682.860 where: short stacking energy: -710.842 Base-Backbone interact. energy: -10.968 local terms energy: -755.901516 where: bonds (distance) C4'-P energy: -133.760 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -156.625 flat angles P-C4'-P energy: -102.765 tors. eta vs tors. theta energy: -221.308 Dist. restrs. and SS energy: 2.232 (S_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: 460 Temperature: 0.950000 Total energy: -2369.523046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.523046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.999971 (E_RNA) where: Base-Base interactions energy: -1642.532 where: short stacking energy: -694.408 Base-Backbone interact. energy: -3.079 local terms energy: -728.388359 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -128.158 flat angles C4'-P-C4' energy: -151.194 flat angles P-C4'-P energy: -110.066 tors. eta vs tors. theta energy: -213.683 Dist. restrs. and SS energy: 4.477 (S_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: 460 Temperature: 1.000000 Total energy: -2314.376757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.376757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.025267 (E_RNA) where: Base-Base interactions energy: -1574.316 where: short stacking energy: -689.570 Base-Backbone interact. energy: -1.043 local terms energy: -745.665784 where: bonds (distance) C4'-P energy: -132.767 bonds (distance) P-C4' energy: -134.647 flat angles C4'-P-C4' energy: -149.820 flat angles P-C4'-P energy: -111.135 tors. eta vs tors. theta energy: -217.296 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2003.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.599769 (E_RNA) where: Base-Base interactions energy: -1364.646 where: short stacking energy: -577.269 Base-Backbone interact. energy: 3.068 local terms energy: -644.021796 where: bonds (distance) C4'-P energy: -134.847 bonds (distance) P-C4' energy: -133.103 flat angles C4'-P-C4' energy: -128.385 flat angles P-C4'-P energy: -94.387 tors. eta vs tors. theta energy: -153.300 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2052.942013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.942013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.174162 (E_RNA) where: Base-Base interactions energy: -1393.715 where: short stacking energy: -598.690 Base-Backbone interact. energy: 1.092 local terms energy: -666.551895 where: bonds (distance) C4'-P energy: -112.818 bonds (distance) P-C4' energy: -131.092 flat angles C4'-P-C4' energy: -152.091 flat angles P-C4'-P energy: -85.343 tors. eta vs tors. theta energy: -185.208 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1780.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.840165 (E_RNA) where: Base-Base interactions energy: -1168.194 where: short stacking energy: -493.506 Base-Backbone interact. energy: -2.204 local terms energy: -612.441531 where: bonds (distance) C4'-P energy: -132.219 bonds (distance) P-C4' energy: -126.540 flat angles C4'-P-C4' energy: -119.730 flat angles P-C4'-P energy: -102.018 tors. eta vs tors. theta energy: -131.934 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1634.807890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.807890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.944280 (E_RNA) where: Base-Base interactions energy: -1068.125 where: short stacking energy: -484.338 Base-Backbone interact. energy: -1.652 local terms energy: -568.167198 where: bonds (distance) C4'-P energy: -106.631 bonds (distance) P-C4' energy: -126.530 flat angles C4'-P-C4' energy: -126.611 flat angles P-C4'-P energy: -78.042 tors. eta vs tors. theta energy: -130.353 Dist. restrs. and SS energy: 3.136 (S_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: 460 Temperature: 1.250000 Total energy: -1459.468655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.468655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.559338 (E_RNA) where: Base-Base interactions energy: -945.432 where: short stacking energy: -398.206 Base-Backbone interact. energy: 0.443 local terms energy: -518.570769 where: bonds (distance) C4'-P energy: -103.551 bonds (distance) P-C4' energy: -106.017 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -82.636 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 4.091 (S_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: 460 Temperature: 1.300000 Total energy: -1422.043111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.043111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.102855 (E_RNA) where: Base-Base interactions energy: -916.329 where: short stacking energy: -395.858 Base-Backbone interact. energy: 5.751 local terms energy: -514.525516 where: bonds (distance) C4'-P energy: -102.204 bonds (distance) P-C4' energy: -126.802 flat angles C4'-P-C4' energy: -119.295 flat angles P-C4'-P energy: -64.172 tors. eta vs tors. theta energy: -102.053 Dist. restrs. and SS energy: 3.060 (S_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: 460 Temperature: 1.350000 Total energy: -1365.322271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.322271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.324858 (E_RNA) where: Base-Base interactions energy: -892.951 where: short stacking energy: -368.843 Base-Backbone interact. energy: -0.974 local terms energy: -482.399307 where: bonds (distance) C4'-P energy: -124.087 bonds (distance) P-C4' energy: -103.742 flat angles C4'-P-C4' energy: -102.231 flat angles P-C4'-P energy: -63.300 tors. eta vs tors. theta energy: -89.040 Dist. restrs. and SS energy: 11.003 (S_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: 461 Temperature: 0.900000 Total energy: -2485.552468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.552468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.222025 (E_RNA) where: Base-Base interactions energy: -1716.931 where: short stacking energy: -696.551 Base-Backbone interact. energy: -7.354 local terms energy: -765.936214 where: bonds (distance) C4'-P energy: -142.644 bonds (distance) P-C4' energy: -142.356 flat angles C4'-P-C4' energy: -152.089 flat angles P-C4'-P energy: -101.532 tors. eta vs tors. theta energy: -227.315 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: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2329.983610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.983610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.745595 (E_RNA) where: Base-Base interactions energy: -1598.021 where: short stacking energy: -683.450 Base-Backbone interact. energy: -4.174 local terms energy: -732.551455 where: bonds (distance) C4'-P energy: -149.327 bonds (distance) P-C4' energy: -128.586 flat angles C4'-P-C4' energy: -144.079 flat angles P-C4'-P energy: -98.519 tors. eta vs tors. theta energy: -212.041 Dist. restrs. and SS energy: 4.762 (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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2276.583636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.583636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.979999 (E_RNA) where: Base-Base interactions energy: -1562.508 where: short stacking energy: -658.148 Base-Backbone interact. energy: -2.267 local terms energy: -718.204730 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -142.983 flat angles C4'-P-C4' energy: -161.747 flat angles P-C4'-P energy: -99.008 tors. eta vs tors. theta energy: -203.170 Dist. restrs. and SS energy: 6.396 (S_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: 461 Temperature: 1.050000 Total energy: -2116.630037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.476505 (E_RNA) where: Base-Base interactions energy: -1429.744 where: short stacking energy: -630.009 Base-Backbone interact. energy: -1.675 local terms energy: -691.057228 where: bonds (distance) C4'-P energy: -123.547 bonds (distance) P-C4' energy: -132.666 flat angles C4'-P-C4' energy: -147.687 flat angles P-C4'-P energy: -97.839 tors. eta vs tors. theta energy: -189.317 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1956.403174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.403174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.909137 (E_RNA) where: Base-Base interactions energy: -1327.024 where: short stacking energy: -559.058 Base-Backbone interact. energy: -1.725 local terms energy: -629.160119 where: bonds (distance) C4'-P energy: -116.659 bonds (distance) P-C4' energy: -121.171 flat angles C4'-P-C4' energy: -138.907 flat angles P-C4'-P energy: -98.205 tors. eta vs tors. theta energy: -154.218 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1831.051393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.051393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.222253 (E_RNA) where: Base-Base interactions energy: -1248.663 where: short stacking energy: -521.342 Base-Backbone interact. energy: -4.353 local terms energy: -580.206249 where: bonds (distance) C4'-P energy: -109.680 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -117.403 flat angles P-C4'-P energy: -85.550 tors. eta vs tors. theta energy: -150.816 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1599.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.297413 (E_RNA) where: Base-Base interactions energy: -1043.716 where: short stacking energy: -438.699 Base-Backbone interact. energy: -2.165 local terms energy: -556.416504 where: bonds (distance) C4'-P energy: -118.370 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -135.414 flat angles P-C4'-P energy: -80.600 tors. eta vs tors. theta energy: -102.181 Dist. restrs. and SS energy: 3.047 (S_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: 461 Temperature: 1.250000 Total energy: -1485.176441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.176441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.497441 (E_RNA) where: Base-Base interactions energy: -964.881 where: short stacking energy: -422.810 Base-Backbone interact. energy: -1.338 local terms energy: -524.278151 where: bonds (distance) C4'-P energy: -98.558 bonds (distance) P-C4' energy: -131.962 flat angles C4'-P-C4' energy: -111.451 flat angles P-C4'-P energy: -74.921 tors. eta vs tors. theta energy: -107.386 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1404.076377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.076377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.731682 (E_RNA) where: Base-Base interactions energy: -913.093 where: short stacking energy: -402.735 Base-Backbone interact. energy: 0.732 local terms energy: -496.370660 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -121.893 flat angles C4'-P-C4' energy: -120.319 flat angles P-C4'-P energy: -66.486 tors. eta vs tors. theta energy: -93.632 Dist. restrs. and SS energy: 4.655 (S_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: 461 Temperature: 1.350000 Total energy: -1338.486989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.486989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.778878 (E_RNA) where: Base-Base interactions energy: -867.370 where: short stacking energy: -355.146 Base-Backbone interact. energy: -1.700 local terms energy: -476.708442 where: bonds (distance) C4'-P energy: -108.030 bonds (distance) P-C4' energy: -101.922 flat angles C4'-P-C4' energy: -110.441 flat angles P-C4'-P energy: -68.191 tors. eta vs tors. theta energy: -88.124 Dist. restrs. and SS energy: 7.292 (S_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: 462 Temperature: 0.900000 Total energy: -2487.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.231176 (E_RNA) where: Base-Base interactions energy: -1709.963 where: short stacking energy: -701.703 Base-Backbone interact. energy: -5.138 local terms energy: -775.130175 where: bonds (distance) C4'-P energy: -135.703 bonds (distance) P-C4' energy: -149.073 flat angles C4'-P-C4' energy: -152.367 flat angles P-C4'-P energy: -109.129 tors. eta vs tors. theta energy: -228.858 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2351.852165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.852165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.758789 (E_RNA) where: Base-Base interactions energy: -1601.085 where: short stacking energy: -689.084 Base-Backbone interact. energy: -4.099 local terms energy: -749.574726 where: bonds (distance) C4'-P energy: -142.282 bonds (distance) P-C4' energy: -143.512 flat angles C4'-P-C4' energy: -158.014 flat angles P-C4'-P energy: -98.583 tors. eta vs tors. theta energy: -207.184 Dist. restrs. and SS energy: 2.907 (S_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: 462 Temperature: 1.000000 Total energy: -2277.188888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.188888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.941492 (E_RNA) where: Base-Base interactions energy: -1547.039 where: short stacking energy: -634.392 Base-Backbone interact. energy: -5.294 local terms energy: -732.608355 where: bonds (distance) C4'-P energy: -136.566 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -149.519 flat angles P-C4'-P energy: -107.109 tors. eta vs tors. theta energy: -218.695 Dist. restrs. and SS energy: 7.753 (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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2108.086380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.086380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.844377 (E_RNA) where: Base-Base interactions energy: -1429.362 where: short stacking energy: -634.368 Base-Backbone interact. energy: -2.548 local terms energy: -679.934526 where: bonds (distance) C4'-P energy: -128.416 bonds (distance) P-C4' energy: -125.168 flat angles C4'-P-C4' energy: -151.722 flat angles P-C4'-P energy: -89.329 tors. eta vs tors. theta energy: -185.300 Dist. restrs. and SS energy: 3.758 (S_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: 462 Temperature: 1.100000 Total energy: -1951.290785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.290785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.332243 (E_RNA) where: Base-Base interactions energy: -1328.433 where: short stacking energy: -568.908 Base-Backbone interact. energy: 0.138 local terms energy: -625.037130 where: bonds (distance) C4'-P energy: -131.499 bonds (distance) P-C4' energy: -116.021 flat angles C4'-P-C4' energy: -133.538 flat angles P-C4'-P energy: -89.899 tors. eta vs tors. theta energy: -154.080 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1834.884577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.884577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.287528 (E_RNA) where: Base-Base interactions energy: -1218.848 where: short stacking energy: -480.027 Base-Backbone interact. energy: 2.193 local terms energy: -621.632275 where: bonds (distance) C4'-P energy: -122.981 bonds (distance) P-C4' energy: -121.187 flat angles C4'-P-C4' energy: -150.925 flat angles P-C4'-P energy: -84.201 tors. eta vs tors. theta energy: -142.339 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1511.037996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.037996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.304121 (E_RNA) where: Base-Base interactions energy: -943.452 where: short stacking energy: -412.901 Base-Backbone interact. energy: -0.277 local terms energy: -576.575855 where: bonds (distance) C4'-P energy: -126.999 bonds (distance) P-C4' energy: -122.551 flat angles C4'-P-C4' energy: -129.750 flat angles P-C4'-P energy: -86.762 tors. eta vs tors. theta energy: -110.513 Dist. restrs. and SS energy: 9.266 (S_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: 462 Temperature: 1.250000 Total energy: -1487.324822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.324822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.789382 (E_RNA) where: Base-Base interactions energy: -968.274 where: short stacking energy: -424.019 Base-Backbone interact. energy: 0.935 local terms energy: -529.450233 where: bonds (distance) C4'-P energy: -111.923 bonds (distance) P-C4' energy: -131.892 flat angles C4'-P-C4' energy: -107.542 flat angles P-C4'-P energy: -83.184 tors. eta vs tors. theta energy: -94.909 Dist. restrs. and SS energy: 9.465 (S_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: -1441.620909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.620909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.946957 (E_RNA) where: Base-Base interactions energy: -924.917 where: short stacking energy: -377.330 Base-Backbone interact. energy: -4.165 local terms energy: -516.864445 where: bonds (distance) C4'-P energy: -109.935 bonds (distance) P-C4' energy: -122.942 flat angles C4'-P-C4' energy: -103.702 flat angles P-C4'-P energy: -78.240 tors. eta vs tors. theta energy: -102.046 Dist. restrs. and SS energy: 4.326 (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: 462 Temperature: 1.350000 Total energy: -1359.321818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.321818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.309154 (E_RNA) where: Base-Base interactions energy: -918.252 where: short stacking energy: -376.492 Base-Backbone interact. energy: -0.906 local terms energy: -448.151493 where: bonds (distance) C4'-P energy: -101.467 bonds (distance) P-C4' energy: -100.511 flat angles C4'-P-C4' energy: -94.777 flat angles P-C4'-P energy: -73.735 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 7.987 (S_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: 463 Temperature: 0.900000 Total energy: -2462.436126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.436126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.796722 (E_RNA) where: Base-Base interactions energy: -1688.050 where: short stacking energy: -697.788 Base-Backbone interact. energy: -8.748 local terms energy: -768.998493 where: bonds (distance) C4'-P energy: -141.958 bonds (distance) P-C4' energy: -133.610 flat angles C4'-P-C4' energy: -160.097 flat angles P-C4'-P energy: -107.107 tors. eta vs tors. theta energy: -226.226 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2369.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.315938 (E_RNA) where: Base-Base interactions energy: -1626.176 where: short stacking energy: -682.547 Base-Backbone interact. energy: -2.441 local terms energy: -744.698540 where: bonds (distance) C4'-P energy: -136.176 bonds (distance) P-C4' energy: -142.793 flat angles C4'-P-C4' energy: -146.082 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -214.198 Dist. restrs. and SS energy: 3.583 (S_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: 463 Temperature: 1.000000 Total energy: -2283.815143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.815143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.469723 (E_RNA) where: Base-Base interactions energy: -1582.901 where: short stacking energy: -637.793 Base-Backbone interact. energy: -1.896 local terms energy: -709.673133 where: bonds (distance) C4'-P energy: -126.237 bonds (distance) P-C4' energy: -113.436 flat angles C4'-P-C4' energy: -155.237 flat angles P-C4'-P energy: -104.085 tors. eta vs tors. theta energy: -210.678 Dist. restrs. and SS energy: 10.655 (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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2084.186875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.186875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.787759 (E_RNA) where: Base-Base interactions energy: -1415.169 where: short stacking energy: -614.415 Base-Backbone interact. energy: -1.536 local terms energy: -672.082995 where: bonds (distance) C4'-P energy: -110.379 bonds (distance) P-C4' energy: -126.902 flat angles C4'-P-C4' energy: -149.884 flat angles P-C4'-P energy: -100.656 tors. eta vs tors. theta energy: -184.262 Dist. restrs. and SS energy: 4.601 (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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1934.750890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.750890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.807532 (E_RNA) where: Base-Base interactions energy: -1322.199 where: short stacking energy: -563.327 Base-Backbone interact. energy: -2.494 local terms energy: -612.114291 where: bonds (distance) C4'-P energy: -120.612 bonds (distance) P-C4' energy: -115.254 flat angles C4'-P-C4' energy: -142.170 flat angles P-C4'-P energy: -82.354 tors. eta vs tors. theta energy: -151.723 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1853.131574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.131574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.725518 (E_RNA) where: Base-Base interactions energy: -1243.833 where: short stacking energy: -495.195 Base-Backbone interact. energy: 0.738 local terms energy: -614.631082 where: bonds (distance) C4'-P energy: -107.649 bonds (distance) P-C4' energy: -128.175 flat angles C4'-P-C4' energy: -146.888 flat angles P-C4'-P energy: -88.716 tors. eta vs tors. theta energy: -143.202 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1617.561991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.561991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.322141 (E_RNA) where: Base-Base interactions energy: -1061.435 where: short stacking energy: -460.120 Base-Backbone interact. energy: -2.264 local terms energy: -558.623560 where: bonds (distance) C4'-P energy: -101.791 bonds (distance) P-C4' energy: -125.493 flat angles C4'-P-C4' energy: -133.610 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -124.995 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1491.254314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.254314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.219521 (E_RNA) where: Base-Base interactions energy: -1013.938 where: short stacking energy: -420.439 Base-Backbone interact. energy: -1.919 local terms energy: -485.362479 where: bonds (distance) C4'-P energy: -95.067 bonds (distance) P-C4' energy: -107.666 flat angles C4'-P-C4' energy: -114.736 flat angles P-C4'-P energy: -57.994 tors. eta vs tors. theta energy: -109.899 Dist. restrs. and SS energy: 9.965 (S_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: -1439.996631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.996631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.886544 (E_RNA) where: Base-Base interactions energy: -943.352 where: short stacking energy: -404.462 Base-Backbone interact. energy: -1.868 local terms energy: -499.666945 where: bonds (distance) C4'-P energy: -115.330 bonds (distance) P-C4' energy: -114.521 flat angles C4'-P-C4' energy: -121.575 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 4.890 (S_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: 463 Temperature: 1.350000 Total energy: -1349.792123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.792123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.326647 (E_RNA) where: Base-Base interactions energy: -884.508 where: short stacking energy: -371.851 Base-Backbone interact. energy: -1.968 local terms energy: -469.850777 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -94.275 flat angles C4'-P-C4' energy: -109.946 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -81.789 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: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2419.172318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.172318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.588729 (E_RNA) where: Base-Base interactions energy: -1671.721 where: short stacking energy: -730.385 Base-Backbone interact. energy: -3.366 local terms energy: -747.501905 where: bonds (distance) C4'-P energy: -123.435 bonds (distance) P-C4' energy: -141.843 flat angles C4'-P-C4' energy: -163.543 flat angles P-C4'-P energy: -99.900 tors. eta vs tors. theta energy: -218.782 Dist. restrs. and SS energy: 3.416 (S_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: 464 Temperature: 0.950000 Total energy: -2401.223084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.223084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.744860 (E_RNA) where: Base-Base interactions energy: -1656.516 where: short stacking energy: -676.619 Base-Backbone interact. energy: -4.627 local terms energy: -741.601751 where: bonds (distance) C4'-P energy: -126.877 bonds (distance) P-C4' energy: -131.854 flat angles C4'-P-C4' energy: -147.643 flat angles P-C4'-P energy: -116.176 tors. eta vs tors. theta energy: -219.052 Dist. restrs. and SS energy: 1.522 (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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2280.246514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.246514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.370922 (E_RNA) where: Base-Base interactions energy: -1553.898 where: short stacking energy: -655.922 Base-Backbone interact. energy: -0.922 local terms energy: -731.550901 where: bonds (distance) C4'-P energy: -122.255 bonds (distance) P-C4' energy: -128.195 flat angles C4'-P-C4' energy: -160.841 flat angles P-C4'-P energy: -105.728 tors. eta vs tors. theta energy: -214.531 Dist. restrs. and SS energy: 6.124 (S_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: 464 Temperature: 1.050000 Total energy: -2118.094226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.094226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.334175 (E_RNA) where: Base-Base interactions energy: -1418.703 where: short stacking energy: -605.666 Base-Backbone interact. energy: 1.184 local terms energy: -705.815627 where: bonds (distance) C4'-P energy: -131.847 bonds (distance) P-C4' energy: -132.915 flat angles C4'-P-C4' energy: -148.175 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -196.281 Dist. restrs. and SS energy: 5.240 (S_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: 464 Temperature: 1.100000 Total energy: -1922.407244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.407244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.855750 (E_RNA) where: Base-Base interactions energy: -1303.080 where: short stacking energy: -550.518 Base-Backbone interact. energy: -3.794 local terms energy: -616.981721 where: bonds (distance) C4'-P energy: -103.080 bonds (distance) P-C4' energy: -120.211 flat angles C4'-P-C4' energy: -152.891 flat angles P-C4'-P energy: -88.307 tors. eta vs tors. theta energy: -152.493 Dist. restrs. and SS energy: 1.449 (S_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: 464 Temperature: 1.150000 Total energy: -1851.744813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.744813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.020115 (E_RNA) where: Base-Base interactions energy: -1248.254 where: short stacking energy: -497.891 Base-Backbone interact. energy: -1.751 local terms energy: -604.014866 where: bonds (distance) C4'-P energy: -123.100 bonds (distance) P-C4' energy: -130.044 flat angles C4'-P-C4' energy: -136.845 flat angles P-C4'-P energy: -75.491 tors. eta vs tors. theta energy: -138.535 Dist. restrs. and SS energy: 2.275 (S_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: 464 Temperature: 1.200000 Total energy: -1581.093241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.093241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.347936 (E_RNA) where: Base-Base interactions energy: -1040.123 where: short stacking energy: -437.436 Base-Backbone interact. energy: -1.229 local terms energy: -541.995898 where: bonds (distance) C4'-P energy: -101.755 bonds (distance) P-C4' energy: -129.183 flat angles C4'-P-C4' energy: -118.664 flat angles P-C4'-P energy: -88.845 tors. eta vs tors. theta energy: -103.549 Dist. restrs. and SS energy: 2.255 (S_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: 464 Temperature: 1.250000 Total energy: -1477.234256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.234256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.541999 (E_RNA) where: Base-Base interactions energy: -976.304 where: short stacking energy: -410.062 Base-Backbone interact. energy: -2.557 local terms energy: -503.680872 where: bonds (distance) C4'-P energy: -114.940 bonds (distance) P-C4' energy: -109.179 flat angles C4'-P-C4' energy: -118.813 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -84.825 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1453.887063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.887063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.800163 (E_RNA) where: Base-Base interactions energy: -953.651 where: short stacking energy: -422.378 Base-Backbone interact. energy: 3.243 local terms energy: -511.392802 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -110.755 flat angles C4'-P-C4' energy: -133.611 flat angles P-C4'-P energy: -75.339 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 7.913 (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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1356.991007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.991007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.927700 (E_RNA) where: Base-Base interactions energy: -898.370 where: short stacking energy: -369.952 Base-Backbone interact. energy: -1.166 local terms energy: -464.391677 where: bonds (distance) C4'-P energy: -106.520 bonds (distance) P-C4' energy: -112.485 flat angles C4'-P-C4' energy: -109.622 flat angles P-C4'-P energy: -57.238 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: 6.937 (S_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: -2434.775725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.775725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.742886 (E_RNA) where: Base-Base interactions energy: -1674.244 where: short stacking energy: -713.725 Base-Backbone interact. energy: -3.211 local terms energy: -761.288332 where: bonds (distance) C4'-P energy: -133.399 bonds (distance) P-C4' energy: -140.704 flat angles C4'-P-C4' energy: -158.101 flat angles P-C4'-P energy: -107.183 tors. eta vs tors. theta energy: -221.901 Dist. restrs. and SS energy: 3.967 (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: 465 Temperature: 0.950000 Total energy: -2412.355689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.355689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.625730 (E_RNA) where: Base-Base interactions energy: -1654.913 where: short stacking energy: -690.517 Base-Backbone interact. energy: -8.776 local terms energy: -749.937179 where: bonds (distance) C4'-P energy: -147.292 bonds (distance) P-C4' energy: -129.620 flat angles C4'-P-C4' energy: -154.514 flat angles P-C4'-P energy: -100.812 tors. eta vs tors. theta energy: -217.700 Dist. restrs. and SS energy: 1.270 (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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2278.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.834352 (E_RNA) where: Base-Base interactions energy: -1567.800 where: short stacking energy: -662.103 Base-Backbone interact. energy: -5.673 local terms energy: -712.361454 where: bonds (distance) C4'-P energy: -133.840 bonds (distance) P-C4' energy: -119.560 flat angles C4'-P-C4' energy: -145.875 flat angles P-C4'-P energy: -104.830 tors. eta vs tors. theta energy: -208.256 Dist. restrs. and SS energy: 7.638 (S_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: 465 Temperature: 1.050000 Total energy: -2094.553365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.553365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.222829 (E_RNA) where: Base-Base interactions energy: -1424.655 where: short stacking energy: -588.518 Base-Backbone interact. energy: -1.567 local terms energy: -674.000451 where: bonds (distance) C4'-P energy: -105.925 bonds (distance) P-C4' energy: -136.528 flat angles C4'-P-C4' energy: -152.697 flat angles P-C4'-P energy: -113.916 tors. eta vs tors. theta energy: -164.934 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1911.295074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.295074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.851438 (E_RNA) where: Base-Base interactions energy: -1307.095 where: short stacking energy: -560.901 Base-Backbone interact. energy: 0.711 local terms energy: -606.467561 where: bonds (distance) C4'-P energy: -109.022 bonds (distance) P-C4' energy: -109.163 flat angles C4'-P-C4' energy: -149.663 flat angles P-C4'-P energy: -87.265 tors. eta vs tors. theta energy: -151.355 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1846.210864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.860186 (E_RNA) where: Base-Base interactions energy: -1251.720 where: short stacking energy: -500.186 Base-Backbone interact. energy: -2.255 local terms energy: -593.885656 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -120.736 flat angles C4'-P-C4' energy: -125.941 flat angles P-C4'-P energy: -93.023 tors. eta vs tors. theta energy: -137.207 Dist. restrs. and SS energy: 1.649 (S_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: 465 Temperature: 1.200000 Total energy: -1525.180508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.180508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.304846 (E_RNA) where: Base-Base interactions energy: -1003.868 where: short stacking energy: -444.240 Base-Backbone interact. energy: 3.954 local terms energy: -529.390808 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -125.030 flat angles C4'-P-C4' energy: -103.058 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -112.682 Dist. restrs. and SS energy: 4.124 (S_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: 465 Temperature: 1.250000 Total energy: -1538.854707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.854707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.199021 (E_RNA) where: Base-Base interactions energy: -1001.483 where: short stacking energy: -436.144 Base-Backbone interact. energy: -1.323 local terms energy: -538.393049 where: bonds (distance) C4'-P energy: -117.929 bonds (distance) P-C4' energy: -123.447 flat angles C4'-P-C4' energy: -113.745 flat angles P-C4'-P energy: -85.219 tors. eta vs tors. theta energy: -98.053 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1391.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.312155 (E_RNA) where: Base-Base interactions energy: -922.293 where: short stacking energy: -375.311 Base-Backbone interact. energy: 12.444 local terms energy: -485.463268 where: bonds (distance) C4'-P energy: -109.380 bonds (distance) P-C4' energy: -123.759 flat angles C4'-P-C4' energy: -110.986 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -80.788 Dist. restrs. and SS energy: 3.655 (S_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: 465 Temperature: 1.350000 Total energy: -1323.724782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.724782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.549307 (E_RNA) where: Base-Base interactions energy: -850.885 where: short stacking energy: -355.383 Base-Backbone interact. energy: -2.122 local terms energy: -477.541919 where: bonds (distance) C4'-P energy: -100.855 bonds (distance) P-C4' energy: -119.241 flat angles C4'-P-C4' energy: -104.143 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: 6.825 (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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2420.160252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.160252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.667640 (E_RNA) where: Base-Base interactions energy: -1644.226 where: short stacking energy: -708.014 Base-Backbone interact. energy: -6.517 local terms energy: -772.924694 where: bonds (distance) C4'-P energy: -132.525 bonds (distance) P-C4' energy: -141.495 flat angles C4'-P-C4' energy: -152.560 flat angles P-C4'-P energy: -121.476 tors. eta vs tors. theta energy: -224.869 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2384.692842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.692842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.575861 (E_RNA) where: Base-Base interactions energy: -1632.578 where: short stacking energy: -693.374 Base-Backbone interact. energy: -9.082 local terms energy: -744.916158 where: bonds (distance) C4'-P energy: -126.070 bonds (distance) P-C4' energy: -133.951 flat angles C4'-P-C4' energy: -157.172 flat angles P-C4'-P energy: -103.022 tors. eta vs tors. theta energy: -224.701 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2254.072389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.072389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.883784 (E_RNA) where: Base-Base interactions energy: -1542.342 where: short stacking energy: -655.446 Base-Backbone interact. energy: -6.717 local terms energy: -712.825369 where: bonds (distance) C4'-P energy: -123.157 bonds (distance) P-C4' energy: -135.647 flat angles C4'-P-C4' energy: -151.698 flat angles P-C4'-P energy: -93.138 tors. eta vs tors. theta energy: -209.185 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2105.928733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.928733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.670580 (E_RNA) where: Base-Base interactions energy: -1447.961 where: short stacking energy: -618.948 Base-Backbone interact. energy: -1.491 local terms energy: -661.218572 where: bonds (distance) C4'-P energy: -124.240 bonds (distance) P-C4' energy: -118.331 flat angles C4'-P-C4' energy: -141.879 flat angles P-C4'-P energy: -103.959 tors. eta vs tors. theta energy: -172.810 Dist. restrs. and SS energy: 4.742 (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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1873.153783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.153783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.831140 (E_RNA) where: Base-Base interactions energy: -1249.399 where: short stacking energy: -499.167 Base-Backbone interact. energy: -0.790 local terms energy: -625.642485 where: bonds (distance) C4'-P energy: -119.383 bonds (distance) P-C4' energy: -128.278 flat angles C4'-P-C4' energy: -138.630 flat angles P-C4'-P energy: -92.908 tors. eta vs tors. theta energy: -146.444 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1870.687523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.687523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.680603 (E_RNA) where: Base-Base interactions energy: -1253.929 where: short stacking energy: -523.787 Base-Backbone interact. energy: -2.602 local terms energy: -616.149397 where: bonds (distance) C4'-P energy: -128.232 bonds (distance) P-C4' energy: -125.463 flat angles C4'-P-C4' energy: -129.412 flat angles P-C4'-P energy: -75.669 tors. eta vs tors. theta energy: -157.373 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1527.545297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.545297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.209141 (E_RNA) where: Base-Base interactions energy: -979.779 where: short stacking energy: -423.711 Base-Backbone interact. energy: 0.560 local terms energy: -550.990071 where: bonds (distance) C4'-P energy: -119.315 bonds (distance) P-C4' energy: -124.357 flat angles C4'-P-C4' energy: -123.393 flat angles P-C4'-P energy: -88.894 tors. eta vs tors. theta energy: -95.030 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1520.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.825849 (E_RNA) where: Base-Base interactions energy: -994.005 where: short stacking energy: -438.606 Base-Backbone interact. energy: 1.025 local terms energy: -534.845259 where: bonds (distance) C4'-P energy: -109.537 bonds (distance) P-C4' energy: -113.101 flat angles C4'-P-C4' energy: -125.915 flat angles P-C4'-P energy: -73.447 tors. eta vs tors. theta energy: -112.844 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1383.575785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.575785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.823531 (E_RNA) where: Base-Base interactions energy: -884.792 where: short stacking energy: -395.090 Base-Backbone interact. energy: -1.454 local terms energy: -504.577651 where: bonds (distance) C4'-P energy: -122.615 bonds (distance) P-C4' energy: -107.229 flat angles C4'-P-C4' energy: -109.184 flat angles P-C4'-P energy: -69.693 tors. eta vs tors. theta energy: -95.857 Dist. restrs. and SS energy: 7.248 (S_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: 466 Temperature: 1.350000 Total energy: -1294.854146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.854146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.311163 (E_RNA) where: Base-Base interactions energy: -876.970 where: short stacking energy: -350.050 Base-Backbone interact. energy: 5.488 local terms energy: -428.829317 where: bonds (distance) C4'-P energy: -100.198 bonds (distance) P-C4' energy: -102.164 flat angles C4'-P-C4' energy: -107.062 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: 5.457 (S_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: -2419.197045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.197045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.345717 (E_RNA) where: Base-Base interactions energy: -1640.941 where: short stacking energy: -698.835 Base-Backbone interact. energy: -2.531 local terms energy: -779.873425 where: bonds (distance) C4'-P energy: -140.530 bonds (distance) P-C4' energy: -140.021 flat angles C4'-P-C4' energy: -162.715 flat angles P-C4'-P energy: -116.377 tors. eta vs tors. theta energy: -220.230 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: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2301.481452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.481452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.787007 (E_RNA) where: Base-Base interactions energy: -1570.425 where: short stacking energy: -672.751 Base-Backbone interact. energy: -4.107 local terms energy: -734.255049 where: bonds (distance) C4'-P energy: -119.334 bonds (distance) P-C4' energy: -150.641 flat angles C4'-P-C4' energy: -155.142 flat angles P-C4'-P energy: -104.999 tors. eta vs tors. theta energy: -204.139 Dist. restrs. and SS energy: 7.306 (S_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: 467 Temperature: 1.000000 Total energy: -2326.062611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.062611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.287726 (E_RNA) where: Base-Base interactions energy: -1576.170 where: short stacking energy: -654.084 Base-Backbone interact. energy: -5.898 local terms energy: -745.220416 where: bonds (distance) C4'-P energy: -128.873 bonds (distance) P-C4' energy: -145.451 flat angles C4'-P-C4' energy: -161.314 flat angles P-C4'-P energy: -98.420 tors. eta vs tors. theta energy: -211.163 Dist. restrs. and SS energy: 1.225 (S_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: 467 Temperature: 1.050000 Total energy: -2099.644660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.644660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.924346 (E_RNA) where: Base-Base interactions energy: -1422.112 where: short stacking energy: -579.328 Base-Backbone interact. energy: -2.728 local terms energy: -682.084291 where: bonds (distance) C4'-P energy: -127.153 bonds (distance) P-C4' energy: -137.744 flat angles C4'-P-C4' energy: -147.829 flat angles P-C4'-P energy: -90.084 tors. eta vs tors. theta energy: -179.275 Dist. restrs. and SS energy: 7.280 (S_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: 467 Temperature: 1.100000 Total energy: -1904.682600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.682600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.105818 (E_RNA) where: Base-Base interactions energy: -1268.593 where: short stacking energy: -524.174 Base-Backbone interact. energy: -3.011 local terms energy: -634.501575 where: bonds (distance) C4'-P energy: -130.369 bonds (distance) P-C4' energy: -119.924 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -98.875 tors. eta vs tors. theta energy: -152.658 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1835.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.486598 (E_RNA) where: Base-Base interactions energy: -1254.881 where: short stacking energy: -527.297 Base-Backbone interact. energy: -0.042 local terms energy: -582.562965 where: bonds (distance) C4'-P energy: -96.635 bonds (distance) P-C4' energy: -109.796 flat angles C4'-P-C4' energy: -138.963 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -156.274 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1585.519470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.519470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.334206 (E_RNA) where: Base-Base interactions energy: -1022.651 where: short stacking energy: -450.987 Base-Backbone interact. energy: 0.088 local terms energy: -564.770378 where: bonds (distance) C4'-P energy: -124.974 bonds (distance) P-C4' energy: -118.094 flat angles C4'-P-C4' energy: -122.841 flat angles P-C4'-P energy: -89.451 tors. eta vs tors. theta energy: -109.410 Dist. restrs. and SS energy: 1.815 (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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1461.116734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.802876 (E_RNA) where: Base-Base interactions energy: -934.148 where: short stacking energy: -429.854 Base-Backbone interact. energy: -2.205 local terms energy: -531.449594 where: bonds (distance) C4'-P energy: -96.144 bonds (distance) P-C4' energy: -116.126 flat angles C4'-P-C4' energy: -126.224 flat angles P-C4'-P energy: -86.297 tors. eta vs tors. theta energy: -106.659 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1408.873542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.873542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.639804 (E_RNA) where: Base-Base interactions energy: -917.812 where: short stacking energy: -399.370 Base-Backbone interact. energy: -4.232 local terms energy: -491.594916 where: bonds (distance) C4'-P energy: -96.436 bonds (distance) P-C4' energy: -113.653 flat angles C4'-P-C4' energy: -104.264 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -95.638 Dist. restrs. and SS energy: 4.766 (S_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: 467 Temperature: 1.350000 Total energy: -1301.046163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.046163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.113954 (E_RNA) where: Base-Base interactions energy: -867.290 where: short stacking energy: -353.465 Base-Backbone interact. energy: 3.474 local terms energy: -448.297230 where: bonds (distance) C4'-P energy: -111.799 bonds (distance) P-C4' energy: -100.772 flat angles C4'-P-C4' energy: -115.510 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 11.068 (S_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: -2429.032906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.032906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.731012 (E_RNA) where: Base-Base interactions energy: -1665.332 where: short stacking energy: -723.437 Base-Backbone interact. energy: -6.519 local terms energy: -760.879827 where: bonds (distance) C4'-P energy: -142.832 bonds (distance) P-C4' energy: -141.812 flat angles C4'-P-C4' energy: -147.397 flat angles P-C4'-P energy: -107.955 tors. eta vs tors. theta energy: -220.884 Dist. restrs. and SS energy: 3.698 (S_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: -2315.446997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.446997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.673404 (E_RNA) where: Base-Base interactions energy: -1550.048 where: short stacking energy: -668.265 Base-Backbone interact. energy: -3.013 local terms energy: -769.612096 where: bonds (distance) C4'-P energy: -124.811 bonds (distance) P-C4' energy: -142.568 flat angles C4'-P-C4' energy: -150.156 flat angles P-C4'-P energy: -126.822 tors. eta vs tors. theta energy: -225.256 Dist. restrs. and SS energy: 7.226 (S_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: 468 Temperature: 1.000000 Total energy: -2278.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.786579 (E_RNA) where: Base-Base interactions energy: -1566.167 where: short stacking energy: -637.078 Base-Backbone interact. energy: -10.205 local terms energy: -704.414014 where: bonds (distance) C4'-P energy: -141.459 bonds (distance) P-C4' energy: -117.081 flat angles C4'-P-C4' energy: -147.116 flat angles P-C4'-P energy: -88.896 tors. eta vs tors. theta energy: -209.862 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2125.989215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.989215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.720794 (E_RNA) where: Base-Base interactions energy: -1452.038 where: short stacking energy: -623.065 Base-Backbone interact. energy: 1.690 local terms energy: -682.373483 where: bonds (distance) C4'-P energy: -115.704 bonds (distance) P-C4' energy: -129.643 flat angles C4'-P-C4' energy: -144.275 flat angles P-C4'-P energy: -95.455 tors. eta vs tors. theta energy: -197.298 Dist. restrs. and SS energy: 6.732 (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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1989.933622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.933622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.777561 (E_RNA) where: Base-Base interactions energy: -1374.337 where: short stacking energy: -585.490 Base-Backbone interact. energy: -0.140 local terms energy: -617.300558 where: bonds (distance) C4'-P energy: -127.979 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -128.853 flat angles P-C4'-P energy: -80.714 tors. eta vs tors. theta energy: -164.716 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1832.311948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.311948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.382576 (E_RNA) where: Base-Base interactions energy: -1210.191 where: short stacking energy: -534.863 Base-Backbone interact. energy: -3.188 local terms energy: -626.003545 where: bonds (distance) C4'-P energy: -122.278 bonds (distance) P-C4' energy: -136.921 flat angles C4'-P-C4' energy: -119.123 flat angles P-C4'-P energy: -86.222 tors. eta vs tors. theta energy: -161.460 Dist. restrs. and SS energy: 7.071 (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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1564.160105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.160105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.336012 (E_RNA) where: Base-Base interactions energy: -1033.097 where: short stacking energy: -443.779 Base-Backbone interact. energy: 1.408 local terms energy: -534.647079 where: bonds (distance) C4'-P energy: -111.517 bonds (distance) P-C4' energy: -105.241 flat angles C4'-P-C4' energy: -144.858 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -112.453 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1470.899068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.899068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.552166 (E_RNA) where: Base-Base interactions energy: -946.739 where: short stacking energy: -396.406 Base-Backbone interact. energy: -0.798 local terms energy: -528.015191 where: bonds (distance) C4'-P energy: -130.922 bonds (distance) P-C4' energy: -107.236 flat angles C4'-P-C4' energy: -125.501 flat angles P-C4'-P energy: -63.529 tors. eta vs tors. theta energy: -100.827 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: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1456.212720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.212720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.576490 (E_RNA) where: Base-Base interactions energy: -927.588 where: short stacking energy: -395.535 Base-Backbone interact. energy: -3.849 local terms energy: -530.139312 where: bonds (distance) C4'-P energy: -110.642 bonds (distance) P-C4' energy: -118.633 flat angles C4'-P-C4' energy: -125.539 flat angles P-C4'-P energy: -76.533 tors. eta vs tors. theta energy: -98.792 Dist. restrs. and SS energy: 5.364 (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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1351.705914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.705914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.335153 (E_RNA) where: Base-Base interactions energy: -905.869 where: short stacking energy: -372.567 Base-Backbone interact. energy: 5.610 local terms energy: -459.075812 where: bonds (distance) C4'-P energy: -106.487 bonds (distance) P-C4' energy: -104.306 flat angles C4'-P-C4' energy: -101.408 flat angles P-C4'-P energy: -70.517 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: 7.629 (S_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: -2422.995414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.995414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.446858 (E_RNA) where: Base-Base interactions energy: -1642.014 where: short stacking energy: -694.945 Base-Backbone interact. energy: -4.361 local terms energy: -781.072071 where: bonds (distance) C4'-P energy: -142.039 bonds (distance) P-C4' energy: -150.999 flat angles C4'-P-C4' energy: -164.573 flat angles P-C4'-P energy: -101.580 tors. eta vs tors. theta energy: -221.880 Dist. restrs. and SS energy: 4.451 (S_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: -2327.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.024881 (E_RNA) where: Base-Base interactions energy: -1573.644 where: short stacking energy: -681.534 Base-Backbone interact. energy: -4.303 local terms energy: -757.077627 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -137.182 flat angles C4'-P-C4' energy: -148.617 flat angles P-C4'-P energy: -109.089 tors. eta vs tors. theta energy: -218.396 Dist. restrs. and SS energy: 7.295 (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: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2283.354000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.354000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.453842 (E_RNA) where: Base-Base interactions energy: -1556.348 where: short stacking energy: -647.252 Base-Backbone interact. energy: -4.629 local terms energy: -723.477468 where: bonds (distance) C4'-P energy: -130.262 bonds (distance) P-C4' energy: -148.387 flat angles C4'-P-C4' energy: -144.894 flat angles P-C4'-P energy: -93.891 tors. eta vs tors. theta energy: -206.043 Dist. restrs. and SS energy: 1.100 (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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2132.323465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.323465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.460419 (E_RNA) where: Base-Base interactions energy: -1466.141 where: short stacking energy: -616.844 Base-Backbone interact. energy: -0.277 local terms energy: -672.042520 where: bonds (distance) C4'-P energy: -123.312 bonds (distance) P-C4' energy: -126.957 flat angles C4'-P-C4' energy: -135.618 flat angles P-C4'-P energy: -96.219 tors. eta vs tors. theta energy: -189.936 Dist. restrs. and SS energy: 6.137 (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: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1977.464543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.464543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.954745 (E_RNA) where: Base-Base interactions energy: -1334.921 where: short stacking energy: -564.302 Base-Backbone interact. energy: -3.202 local terms energy: -641.830862 where: bonds (distance) C4'-P energy: -119.002 bonds (distance) P-C4' energy: -133.603 flat angles C4'-P-C4' energy: -147.431 flat angles P-C4'-P energy: -80.371 tors. eta vs tors. theta energy: -161.425 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1813.836369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.836369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.936371 (E_RNA) where: Base-Base interactions energy: -1209.993 where: short stacking energy: -490.588 Base-Backbone interact. energy: -2.736 local terms energy: -603.206957 where: bonds (distance) C4'-P energy: -128.564 bonds (distance) P-C4' energy: -134.484 flat angles C4'-P-C4' energy: -126.606 flat angles P-C4'-P energy: -87.534 tors. eta vs tors. theta energy: -126.018 Dist. restrs. and SS energy: 2.100 (S_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: 469 Temperature: 1.200000 Total energy: -1567.773051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.773051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.760639 (E_RNA) where: Base-Base interactions energy: -1012.198 where: short stacking energy: -411.701 Base-Backbone interact. energy: -1.044 local terms energy: -557.518421 where: bonds (distance) C4'-P energy: -126.956 bonds (distance) P-C4' energy: -121.185 flat angles C4'-P-C4' energy: -134.008 flat angles P-C4'-P energy: -78.656 tors. eta vs tors. theta energy: -96.714 Dist. restrs. and SS energy: 2.988 (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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1470.404974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.404974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.758672 (E_RNA) where: Base-Base interactions energy: -953.764 where: short stacking energy: -396.048 Base-Backbone interact. energy: -3.752 local terms energy: -516.242231 where: bonds (distance) C4'-P energy: -126.935 bonds (distance) P-C4' energy: -108.307 flat angles C4'-P-C4' energy: -104.551 flat angles P-C4'-P energy: -81.861 tors. eta vs tors. theta energy: -94.588 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1348.165584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.165584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.894098 (E_RNA) where: Base-Base interactions energy: -893.037 where: short stacking energy: -375.262 Base-Backbone interact. energy: 0.274 local terms energy: -463.130851 where: bonds (distance) C4'-P energy: -108.978 bonds (distance) P-C4' energy: -93.881 flat angles C4'-P-C4' energy: -110.459 flat angles P-C4'-P energy: -69.824 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 7.729 (S_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: 469 Temperature: 1.350000 Total energy: -1325.574772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.574772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.996230 (E_RNA) where: Base-Base interactions energy: -856.809 where: short stacking energy: -371.875 Base-Backbone interact. energy: -1.677 local terms energy: -474.510846 where: bonds (distance) C4'-P energy: -91.683 bonds (distance) P-C4' energy: -106.575 flat angles C4'-P-C4' energy: -116.021 flat angles P-C4'-P energy: -76.743 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: 7.421 (S_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: -2419.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.827364 (E_RNA) where: Base-Base interactions energy: -1650.777 where: short stacking energy: -693.409 Base-Backbone interact. energy: -4.997 local terms energy: -767.053645 where: bonds (distance) C4'-P energy: -129.020 bonds (distance) P-C4' energy: -131.750 flat angles C4'-P-C4' energy: -165.059 flat angles P-C4'-P energy: -116.348 tors. eta vs tors. theta energy: -224.877 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2304.183920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.183920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.129161 (E_RNA) where: Base-Base interactions energy: -1568.692 where: short stacking energy: -666.230 Base-Backbone interact. energy: -4.514 local terms energy: -736.923062 where: bonds (distance) C4'-P energy: -126.980 bonds (distance) P-C4' energy: -129.999 flat angles C4'-P-C4' energy: -156.944 flat angles P-C4'-P energy: -106.913 tors. eta vs tors. theta energy: -216.088 Dist. restrs. and SS energy: 5.945 (S_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: 470 Temperature: 1.000000 Total energy: -2231.941010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.941010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.913341 (E_RNA) where: Base-Base interactions energy: -1546.777 where: short stacking energy: -632.298 Base-Backbone interact. energy: -5.427 local terms energy: -683.708946 where: bonds (distance) C4'-P energy: -123.211 bonds (distance) P-C4' energy: -120.352 flat angles C4'-P-C4' energy: -149.208 flat angles P-C4'-P energy: -79.224 tors. eta vs tors. theta energy: -211.715 Dist. restrs. and SS energy: 3.972 (S_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: 470 Temperature: 1.050000 Total energy: -2129.162804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.162804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.101024 (E_RNA) where: Base-Base interactions energy: -1443.518 where: short stacking energy: -627.016 Base-Backbone interact. energy: -2.071 local terms energy: -691.511797 where: bonds (distance) C4'-P energy: -124.606 bonds (distance) P-C4' energy: -131.092 flat angles C4'-P-C4' energy: -156.604 flat angles P-C4'-P energy: -92.060 tors. eta vs tors. theta energy: -187.150 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1957.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.377127 (E_RNA) where: Base-Base interactions energy: -1316.468 where: short stacking energy: -562.310 Base-Backbone interact. energy: -4.472 local terms energy: -638.437413 where: bonds (distance) C4'-P energy: -121.020 bonds (distance) P-C4' energy: -128.332 flat angles C4'-P-C4' energy: -133.871 flat angles P-C4'-P energy: -91.750 tors. eta vs tors. theta energy: -163.464 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1820.434701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.434701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.585406 (E_RNA) where: Base-Base interactions energy: -1219.111 where: short stacking energy: -524.476 Base-Backbone interact. energy: -2.311 local terms energy: -601.163672 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -125.958 flat angles C4'-P-C4' energy: -141.850 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -141.466 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1574.440722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.440722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.519955 (E_RNA) where: Base-Base interactions energy: -1036.970 where: short stacking energy: -423.916 Base-Backbone interact. energy: -0.977 local terms energy: -540.572986 where: bonds (distance) C4'-P energy: -125.092 bonds (distance) P-C4' energy: -123.062 flat angles C4'-P-C4' energy: -121.912 flat angles P-C4'-P energy: -70.915 tors. eta vs tors. theta energy: -99.592 Dist. restrs. and SS energy: 4.079 (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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1496.713078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.713078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.921818 (E_RNA) where: Base-Base interactions energy: -1004.872 where: short stacking energy: -430.813 Base-Backbone interact. energy: -0.995 local terms energy: -497.054364 where: bonds (distance) C4'-P energy: -105.500 bonds (distance) P-C4' energy: -100.916 flat angles C4'-P-C4' energy: -116.251 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -114.802 Dist. restrs. and SS energy: 6.209 (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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1403.859119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.859119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.875484 (E_RNA) where: Base-Base interactions energy: -934.374 where: short stacking energy: -388.229 Base-Backbone interact. energy: -2.727 local terms energy: -471.774245 where: bonds (distance) C4'-P energy: -101.192 bonds (distance) P-C4' energy: -108.749 flat angles C4'-P-C4' energy: -107.470 flat angles P-C4'-P energy: -66.620 tors. eta vs tors. theta energy: -87.743 Dist. restrs. and SS energy: 5.016 (S_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: 470 Temperature: 1.350000 Total energy: -1354.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.876809 (E_RNA) where: Base-Base interactions energy: -867.987 where: short stacking energy: -357.805 Base-Backbone interact. energy: -1.900 local terms energy: -494.990131 where: bonds (distance) C4'-P energy: -103.786 bonds (distance) P-C4' energy: -117.402 flat angles C4'-P-C4' energy: -107.735 flat angles P-C4'-P energy: -79.134 tors. eta vs tors. theta energy: -86.934 Dist. restrs. and SS energy: 10.409 (S_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: -2401.658072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.658072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.179189 (E_RNA) where: Base-Base interactions energy: -1646.653 where: short stacking energy: -706.399 Base-Backbone interact. energy: 0.372 local terms energy: -758.899053 where: bonds (distance) C4'-P energy: -132.056 bonds (distance) P-C4' energy: -131.898 flat angles C4'-P-C4' energy: -159.593 flat angles P-C4'-P energy: -118.858 tors. eta vs tors. theta energy: -216.494 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2307.403273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.403273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.824145 (E_RNA) where: Base-Base interactions energy: -1558.615 where: short stacking energy: -658.007 Base-Backbone interact. energy: 0.858 local terms energy: -757.066401 where: bonds (distance) C4'-P energy: -135.936 bonds (distance) P-C4' energy: -143.572 flat angles C4'-P-C4' energy: -157.120 flat angles P-C4'-P energy: -102.252 tors. eta vs tors. theta energy: -218.186 Dist. restrs. and SS energy: 7.421 (S_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: 471 Temperature: 1.000000 Total energy: -2282.290955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.290955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.807867 (E_RNA) where: Base-Base interactions energy: -1561.637 where: short stacking energy: -622.303 Base-Backbone interact. energy: -3.402 local terms energy: -722.768472 where: bonds (distance) C4'-P energy: -144.436 bonds (distance) P-C4' energy: -133.940 flat angles C4'-P-C4' energy: -143.388 flat angles P-C4'-P energy: -100.791 tors. eta vs tors. theta energy: -200.214 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2124.230629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.230629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.408189 (E_RNA) where: Base-Base interactions energy: -1448.010 where: short stacking energy: -629.745 Base-Backbone interact. energy: -2.911 local terms energy: -679.486882 where: bonds (distance) C4'-P energy: -128.694 bonds (distance) P-C4' energy: -125.673 flat angles C4'-P-C4' energy: -151.363 flat angles P-C4'-P energy: -83.076 tors. eta vs tors. theta energy: -190.681 Dist. restrs. and SS energy: 6.178 (S_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: 471 Temperature: 1.100000 Total energy: -2002.464169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.464169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.072916 (E_RNA) where: Base-Base interactions energy: -1364.016 where: short stacking energy: -614.728 Base-Backbone interact. energy: -3.571 local terms energy: -637.486474 where: bonds (distance) C4'-P energy: -126.423 bonds (distance) P-C4' energy: -142.095 flat angles C4'-P-C4' energy: -132.140 flat angles P-C4'-P energy: -75.509 tors. eta vs tors. theta energy: -161.319 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1732.535534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.535534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.432051 (E_RNA) where: Base-Base interactions energy: -1130.769 where: short stacking energy: -465.399 Base-Backbone interact. energy: -0.353 local terms energy: -605.309883 where: bonds (distance) C4'-P energy: -116.467 bonds (distance) P-C4' energy: -134.712 flat angles C4'-P-C4' energy: -124.540 flat angles P-C4'-P energy: -100.081 tors. eta vs tors. theta energy: -129.510 Dist. restrs. and SS energy: 3.897 (S_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: 471 Temperature: 1.200000 Total energy: -1582.023770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.023770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.043809 (E_RNA) where: Base-Base interactions energy: -1047.354 where: short stacking energy: -427.390 Base-Backbone interact. energy: 3.355 local terms energy: -540.045171 where: bonds (distance) C4'-P energy: -113.386 bonds (distance) P-C4' energy: -128.830 flat angles C4'-P-C4' energy: -120.873 flat angles P-C4'-P energy: -78.851 tors. eta vs tors. theta energy: -98.105 Dist. restrs. and SS energy: 2.020 (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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1489.203401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.203401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.174779 (E_RNA) where: Base-Base interactions energy: -952.157 where: short stacking energy: -407.749 Base-Backbone interact. energy: -2.279 local terms energy: -537.738792 where: bonds (distance) C4'-P energy: -110.874 bonds (distance) P-C4' energy: -112.801 flat angles C4'-P-C4' energy: -120.840 flat angles P-C4'-P energy: -93.700 tors. eta vs tors. theta energy: -99.523 Dist. restrs. and SS energy: 2.971 (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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1418.461103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.461103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.406635 (E_RNA) where: Base-Base interactions energy: -929.941 where: short stacking energy: -391.973 Base-Backbone interact. energy: -0.044 local terms energy: -497.421173 where: bonds (distance) C4'-P energy: -118.445 bonds (distance) P-C4' energy: -115.576 flat angles C4'-P-C4' energy: -115.269 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -92.393 Dist. restrs. and SS energy: 8.946 (S_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: 471 Temperature: 1.350000 Total energy: -1284.303608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.303608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.722542 (E_RNA) where: Base-Base interactions energy: -843.427 where: short stacking energy: -349.807 Base-Backbone interact. energy: -2.572 local terms energy: -444.723493 where: bonds (distance) C4'-P energy: -124.868 bonds (distance) P-C4' energy: -103.434 flat angles C4'-P-C4' energy: -93.646 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: 6.419 (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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2422.100328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.100328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.617166 (E_RNA) where: Base-Base interactions energy: -1663.154 where: short stacking energy: -712.600 Base-Backbone interact. energy: -6.413 local terms energy: -756.049754 where: bonds (distance) C4'-P energy: -121.527 bonds (distance) P-C4' energy: -143.015 flat angles C4'-P-C4' energy: -162.359 flat angles P-C4'-P energy: -112.461 tors. eta vs tors. theta energy: -216.688 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: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2342.699761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.814931 (E_RNA) where: Base-Base interactions energy: -1605.286 where: short stacking energy: -681.920 Base-Backbone interact. energy: -3.122 local terms energy: -742.406921 where: bonds (distance) C4'-P energy: -126.290 bonds (distance) P-C4' energy: -136.475 flat angles C4'-P-C4' energy: -161.975 flat angles P-C4'-P energy: -102.048 tors. eta vs tors. theta energy: -215.618 Dist. restrs. and SS energy: 8.115 (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: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2292.062635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.062635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.064546 (E_RNA) where: Base-Base interactions energy: -1574.891 where: short stacking energy: -641.620 Base-Backbone interact. energy: -7.178 local terms energy: -712.995074 where: bonds (distance) C4'-P energy: -136.292 bonds (distance) P-C4' energy: -122.490 flat angles C4'-P-C4' energy: -139.619 flat angles P-C4'-P energy: -104.552 tors. eta vs tors. theta energy: -210.042 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2130.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.189287 (E_RNA) where: Base-Base interactions energy: -1460.344 where: short stacking energy: -611.400 Base-Backbone interact. energy: 1.876 local terms energy: -676.721470 where: bonds (distance) C4'-P energy: -115.618 bonds (distance) P-C4' energy: -123.959 flat angles C4'-P-C4' energy: -153.861 flat angles P-C4'-P energy: -93.192 tors. eta vs tors. theta energy: -190.092 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1963.936003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.936003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.832519 (E_RNA) where: Base-Base interactions energy: -1340.048 where: short stacking energy: -604.852 Base-Backbone interact. energy: -2.032 local terms energy: -623.752531 where: bonds (distance) C4'-P energy: -112.678 bonds (distance) P-C4' energy: -128.039 flat angles C4'-P-C4' energy: -144.580 flat angles P-C4'-P energy: -76.399 tors. eta vs tors. theta energy: -162.057 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1755.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.797955 (E_RNA) where: Base-Base interactions energy: -1190.093 where: short stacking energy: -493.934 Base-Backbone interact. energy: -0.049 local terms energy: -569.655593 where: bonds (distance) C4'-P energy: -95.986 bonds (distance) P-C4' energy: -129.338 flat angles C4'-P-C4' energy: -122.515 flat angles P-C4'-P energy: -78.676 tors. eta vs tors. theta energy: -143.141 Dist. restrs. and SS energy: 3.812 (S_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: 472 Temperature: 1.200000 Total energy: -1596.102176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.264159 (E_RNA) where: Base-Base interactions energy: -1055.366 where: short stacking energy: -404.005 Base-Backbone interact. energy: 4.721 local terms energy: -547.618791 where: bonds (distance) C4'-P energy: -117.101 bonds (distance) P-C4' energy: -134.771 flat angles C4'-P-C4' energy: -105.885 flat angles P-C4'-P energy: -91.476 tors. eta vs tors. theta energy: -98.386 Dist. restrs. and SS energy: 2.162 (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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1465.486101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.486101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.673459 (E_RNA) where: Base-Base interactions energy: -943.467 where: short stacking energy: -394.577 Base-Backbone interact. energy: -0.193 local terms energy: -531.013722 where: bonds (distance) C4'-P energy: -128.601 bonds (distance) P-C4' energy: -111.849 flat angles C4'-P-C4' energy: -127.849 flat angles P-C4'-P energy: -71.854 tors. eta vs tors. theta energy: -90.860 Dist. restrs. and SS energy: 9.187 (S_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: -1403.500256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.500256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.804193 (E_RNA) where: Base-Base interactions energy: -925.358 where: short stacking energy: -398.416 Base-Backbone interact. energy: 0.347 local terms energy: -484.793138 where: bonds (distance) C4'-P energy: -104.790 bonds (distance) P-C4' energy: -110.040 flat angles C4'-P-C4' energy: -103.631 flat angles P-C4'-P energy: -79.138 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: 6.304 (S_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: -1277.806433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.806433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.559030 (E_RNA) where: Base-Base interactions energy: -842.688 where: short stacking energy: -352.002 Base-Backbone interact. energy: 4.294 local terms energy: -449.165439 where: bonds (distance) C4'-P energy: -94.262 bonds (distance) P-C4' energy: -108.404 flat angles C4'-P-C4' energy: -122.755 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 9.753 (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: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2403.890391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.890391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.669564 (E_RNA) where: Base-Base interactions energy: -1645.848 where: short stacking energy: -718.157 Base-Backbone interact. energy: -4.263 local terms energy: -758.558499 where: bonds (distance) C4'-P energy: -139.549 bonds (distance) P-C4' energy: -142.786 flat angles C4'-P-C4' energy: -157.714 flat angles P-C4'-P energy: -95.776 tors. eta vs tors. theta energy: -222.734 Dist. restrs. and SS energy: 4.779 (S_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: 473 Temperature: 0.950000 Total energy: -2325.104753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.104753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.923148 (E_RNA) where: Base-Base interactions energy: -1600.289 where: short stacking energy: -641.490 Base-Backbone interact. energy: -3.349 local terms energy: -724.285587 where: bonds (distance) C4'-P energy: -126.191 bonds (distance) P-C4' energy: -130.828 flat angles C4'-P-C4' energy: -154.956 flat angles P-C4'-P energy: -101.308 tors. eta vs tors. theta energy: -211.002 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: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2264.349249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.349249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.378631 (E_RNA) where: Base-Base interactions energy: -1543.749 where: short stacking energy: -632.922 Base-Backbone interact. energy: -0.846 local terms energy: -725.783762 where: bonds (distance) C4'-P energy: -124.245 bonds (distance) P-C4' energy: -131.482 flat angles C4'-P-C4' energy: -154.626 flat angles P-C4'-P energy: -101.309 tors. eta vs tors. theta energy: -214.122 Dist. restrs. and SS energy: 6.029 (S_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: 473 Temperature: 1.050000 Total energy: -2106.901042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.319006 (E_RNA) where: Base-Base interactions energy: -1432.281 where: short stacking energy: -617.622 Base-Backbone interact. energy: -4.124 local terms energy: -677.913616 where: bonds (distance) C4'-P energy: -109.784 bonds (distance) P-C4' energy: -133.393 flat angles C4'-P-C4' energy: -136.473 flat angles P-C4'-P energy: -100.899 tors. eta vs tors. theta energy: -197.365 Dist. restrs. and SS energy: 7.418 (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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2049.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.326351 (E_RNA) where: Base-Base interactions energy: -1401.077 where: short stacking energy: -575.215 Base-Backbone interact. energy: 0.556 local terms energy: -650.805340 where: bonds (distance) C4'-P energy: -110.513 bonds (distance) P-C4' energy: -124.595 flat angles C4'-P-C4' energy: -132.431 flat angles P-C4'-P energy: -114.578 tors. eta vs tors. theta energy: -168.688 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1736.756905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.756905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.924768 (E_RNA) where: Base-Base interactions energy: -1156.211 where: short stacking energy: -496.495 Base-Backbone interact. energy: -4.551 local terms energy: -580.162953 where: bonds (distance) C4'-P energy: -107.250 bonds (distance) P-C4' energy: -118.293 flat angles C4'-P-C4' energy: -131.527 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -144.130 Dist. restrs. and SS energy: 4.168 (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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1544.193019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.061523 (E_RNA) where: Base-Base interactions energy: -993.786 where: short stacking energy: -418.320 Base-Backbone interact. energy: -1.629 local terms energy: -553.646461 where: bonds (distance) C4'-P energy: -121.995 bonds (distance) P-C4' energy: -124.446 flat angles C4'-P-C4' energy: -132.574 flat angles P-C4'-P energy: -74.361 tors. eta vs tors. theta energy: -100.271 Dist. restrs. and SS energy: 4.869 (S_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: 473 Temperature: 1.250000 Total energy: -1512.660984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.660984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.423077 (E_RNA) where: Base-Base interactions energy: -987.815 where: short stacking energy: -428.579 Base-Backbone interact. energy: 3.635 local terms energy: -538.243705 where: bonds (distance) C4'-P energy: -92.170 bonds (distance) P-C4' energy: -119.455 flat angles C4'-P-C4' energy: -108.448 flat angles P-C4'-P energy: -88.056 tors. eta vs tors. theta energy: -130.114 Dist. restrs. and SS energy: 9.762 (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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1435.241477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.241477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.404052 (E_RNA) where: Base-Base interactions energy: -943.158 where: short stacking energy: -389.792 Base-Backbone interact. energy: 3.917 local terms energy: -499.162789 where: bonds (distance) C4'-P energy: -107.150 bonds (distance) P-C4' energy: -111.947 flat angles C4'-P-C4' energy: -119.352 flat angles P-C4'-P energy: -68.698 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: 3.163 (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: 473 Temperature: 1.350000 Total energy: -1247.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.162589 (E_RNA) where: Base-Base interactions energy: -801.458 where: short stacking energy: -337.733 Base-Backbone interact. energy: 0.850 local terms energy: -462.554907 where: bonds (distance) C4'-P energy: -116.044 bonds (distance) P-C4' energy: -114.136 flat angles C4'-P-C4' energy: -116.005 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 15.994 (S_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: -2416.727237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.727237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.403546 (E_RNA) where: Base-Base interactions energy: -1642.420 where: short stacking energy: -723.413 Base-Backbone interact. energy: -5.084 local terms energy: -774.900270 where: bonds (distance) C4'-P energy: -132.423 bonds (distance) P-C4' energy: -145.829 flat angles C4'-P-C4' energy: -162.005 flat angles P-C4'-P energy: -107.477 tors. eta vs tors. theta energy: -227.166 Dist. restrs. and SS energy: 5.676 (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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2374.272549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.272549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.751545 (E_RNA) where: Base-Base interactions energy: -1641.986 where: short stacking energy: -673.208 Base-Backbone interact. energy: -5.337 local terms energy: -731.428650 where: bonds (distance) C4'-P energy: -122.097 bonds (distance) P-C4' energy: -131.948 flat angles C4'-P-C4' energy: -163.866 flat angles P-C4'-P energy: -99.659 tors. eta vs tors. theta energy: -213.859 Dist. restrs. and SS energy: 4.479 (S_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: 474 Temperature: 1.000000 Total energy: -2269.113865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.113865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.683238 (E_RNA) where: Base-Base interactions energy: -1542.146 where: short stacking energy: -635.032 Base-Backbone interact. energy: -3.353 local terms energy: -730.183888 where: bonds (distance) C4'-P energy: -136.081 bonds (distance) P-C4' energy: -138.346 flat angles C4'-P-C4' energy: -148.026 flat angles P-C4'-P energy: -98.017 tors. eta vs tors. theta energy: -209.713 Dist. restrs. and SS energy: 6.569 (S_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: 474 Temperature: 1.050000 Total energy: -2082.769247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.769247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.610353 (E_RNA) where: Base-Base interactions energy: -1413.968 where: short stacking energy: -613.864 Base-Backbone interact. energy: -5.528 local terms energy: -673.114325 where: bonds (distance) C4'-P energy: -122.282 bonds (distance) P-C4' energy: -120.536 flat angles C4'-P-C4' energy: -140.852 flat angles P-C4'-P energy: -98.757 tors. eta vs tors. theta energy: -190.688 Dist. restrs. and SS energy: 9.841 (S_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: 474 Temperature: 1.100000 Total energy: -1977.825603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.825603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.779406 (E_RNA) where: Base-Base interactions energy: -1347.830 where: short stacking energy: -570.587 Base-Backbone interact. energy: 4.974 local terms energy: -636.922574 where: bonds (distance) C4'-P energy: -123.148 bonds (distance) P-C4' energy: -125.821 flat angles C4'-P-C4' energy: -143.925 flat angles P-C4'-P energy: -84.303 tors. eta vs tors. theta energy: -159.725 Dist. restrs. and SS energy: 1.954 (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: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1749.440077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.440077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.265829 (E_RNA) where: Base-Base interactions energy: -1170.710 where: short stacking energy: -517.750 Base-Backbone interact. energy: 2.611 local terms energy: -583.167242 where: bonds (distance) C4'-P energy: -118.062 bonds (distance) P-C4' energy: -112.307 flat angles C4'-P-C4' energy: -135.288 flat angles P-C4'-P energy: -82.131 tors. eta vs tors. theta energy: -135.379 Dist. restrs. and SS energy: 1.826 (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: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1571.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.185218 (E_RNA) where: Base-Base interactions energy: -1037.170 where: short stacking energy: -442.472 Base-Backbone interact. energy: -1.718 local terms energy: -541.297773 where: bonds (distance) C4'-P energy: -119.085 bonds (distance) P-C4' energy: -117.177 flat angles C4'-P-C4' energy: -115.951 flat angles P-C4'-P energy: -70.954 tors. eta vs tors. theta energy: -118.130 Dist. restrs. and SS energy: 8.759 (S_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: 474 Temperature: 1.250000 Total energy: -1515.809675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.809675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.975201 (E_RNA) where: Base-Base interactions energy: -996.865 where: short stacking energy: -407.060 Base-Backbone interact. energy: 1.983 local terms energy: -523.093174 where: bonds (distance) C4'-P energy: -98.784 bonds (distance) P-C4' energy: -122.875 flat angles C4'-P-C4' energy: -137.499 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -95.202 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: 474 Temperature: 1.300000 Total energy: -1433.476904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.476904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.455647 (E_RNA) where: Base-Base interactions energy: -949.028 where: short stacking energy: -375.710 Base-Backbone interact. energy: -1.570 local terms energy: -486.858110 where: bonds (distance) C4'-P energy: -97.735 bonds (distance) P-C4' energy: -120.971 flat angles C4'-P-C4' energy: -119.459 flat angles P-C4'-P energy: -69.843 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 3.979 (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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1280.657897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.657897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.304698 (E_RNA) where: Base-Base interactions energy: -833.197 where: short stacking energy: -322.157 Base-Backbone interact. energy: 3.102 local terms energy: -463.209013 where: bonds (distance) C4'-P energy: -109.596 bonds (distance) P-C4' energy: -108.894 flat angles C4'-P-C4' energy: -117.056 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 12.647 (S_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: -2430.909106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.909106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.227167 (E_RNA) where: Base-Base interactions energy: -1647.731 where: short stacking energy: -704.922 Base-Backbone interact. energy: -4.035 local terms energy: -783.461686 where: bonds (distance) C4'-P energy: -137.553 bonds (distance) P-C4' energy: -140.208 flat angles C4'-P-C4' energy: -160.021 flat angles P-C4'-P energy: -113.091 tors. eta vs tors. theta energy: -232.588 Dist. restrs. and SS energy: 4.318 (S_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: 475 Temperature: 0.950000 Total energy: -2342.963487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.963487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.979168 (E_RNA) where: Base-Base interactions energy: -1598.499 where: short stacking energy: -647.494 Base-Backbone interact. energy: -7.694 local terms energy: -739.786104 where: bonds (distance) C4'-P energy: -142.042 bonds (distance) P-C4' energy: -135.791 flat angles C4'-P-C4' energy: -154.800 flat angles P-C4'-P energy: -97.441 tors. eta vs tors. theta energy: -209.713 Dist. restrs. and SS energy: 3.016 (S_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: 475 Temperature: 1.000000 Total energy: -2259.075503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.075503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.491612 (E_RNA) where: Base-Base interactions energy: -1531.730 where: short stacking energy: -660.195 Base-Backbone interact. energy: -3.109 local terms energy: -730.652669 where: bonds (distance) C4'-P energy: -142.061 bonds (distance) P-C4' energy: -131.464 flat angles C4'-P-C4' energy: -146.160 flat angles P-C4'-P energy: -92.702 tors. eta vs tors. theta energy: -218.266 Dist. restrs. and SS energy: 6.416 (S_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: 475 Temperature: 1.050000 Total energy: -2119.068983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.068983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.073506 (E_RNA) where: Base-Base interactions energy: -1438.040 where: short stacking energy: -630.760 Base-Backbone interact. energy: -3.009 local terms energy: -684.024543 where: bonds (distance) C4'-P energy: -112.461 bonds (distance) P-C4' energy: -129.790 flat angles C4'-P-C4' energy: -151.943 flat angles P-C4'-P energy: -101.530 tors. eta vs tors. theta energy: -188.301 Dist. restrs. and SS energy: 6.005 (S_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: 475 Temperature: 1.100000 Total energy: -1990.435880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.435880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.982045 (E_RNA) where: Base-Base interactions energy: -1318.836 where: short stacking energy: -543.776 Base-Backbone interact. energy: -0.221 local terms energy: -673.925037 where: bonds (distance) C4'-P energy: -124.540 bonds (distance) P-C4' energy: -140.098 flat angles C4'-P-C4' energy: -149.621 flat angles P-C4'-P energy: -101.511 tors. eta vs tors. theta energy: -158.156 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1779.135061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.135061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.122514 (E_RNA) where: Base-Base interactions energy: -1181.174 where: short stacking energy: -480.413 Base-Backbone interact. energy: 4.084 local terms energy: -608.032235 where: bonds (distance) C4'-P energy: -116.132 bonds (distance) P-C4' energy: -136.026 flat angles C4'-P-C4' energy: -127.257 flat angles P-C4'-P energy: -96.556 tors. eta vs tors. theta energy: -132.061 Dist. restrs. and SS energy: 5.987 (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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1542.510875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.510875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.298425 (E_RNA) where: Base-Base interactions energy: -997.676 where: short stacking energy: -420.968 Base-Backbone interact. energy: -1.754 local terms energy: -544.868691 where: bonds (distance) C4'-P energy: -126.411 bonds (distance) P-C4' energy: -124.378 flat angles C4'-P-C4' energy: -137.790 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -90.346 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1553.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.172778 (E_RNA) where: Base-Base interactions energy: -1019.885 where: short stacking energy: -433.887 Base-Backbone interact. energy: -0.161 local terms energy: -538.126444 where: bonds (distance) C4'-P energy: -109.370 bonds (distance) P-C4' energy: -127.624 flat angles C4'-P-C4' energy: -126.053 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -102.424 Dist. restrs. and SS energy: 4.289 (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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1454.845651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.845651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.775300 (E_RNA) where: Base-Base interactions energy: -932.980 where: short stacking energy: -404.740 Base-Backbone interact. energy: -0.089 local terms energy: -530.705955 where: bonds (distance) C4'-P energy: -117.605 bonds (distance) P-C4' energy: -111.885 flat angles C4'-P-C4' energy: -125.165 flat angles P-C4'-P energy: -82.190 tors. eta vs tors. theta energy: -93.861 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1267.902693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.902693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.868852 (E_RNA) where: Base-Base interactions energy: -815.052 where: short stacking energy: -328.806 Base-Backbone interact. energy: -3.719 local terms energy: -470.098432 where: bonds (distance) C4'-P energy: -111.530 bonds (distance) P-C4' energy: -116.793 flat angles C4'-P-C4' energy: -113.042 flat angles P-C4'-P energy: -55.919 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 20.966 (S_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: -2446.530060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.530060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.375536 (E_RNA) where: Base-Base interactions energy: -1684.333 where: short stacking energy: -728.024 Base-Backbone interact. energy: -5.042 local terms energy: -761.000683 where: bonds (distance) C4'-P energy: -134.070 bonds (distance) P-C4' energy: -132.536 flat angles C4'-P-C4' energy: -165.938 flat angles P-C4'-P energy: -99.556 tors. eta vs tors. theta energy: -228.901 Dist. restrs. and SS energy: 3.845 (S_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: 476 Temperature: 0.950000 Total energy: -2373.703546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.703546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.681237 (E_RNA) where: Base-Base interactions energy: -1631.798 where: short stacking energy: -643.803 Base-Backbone interact. energy: -6.684 local terms energy: -739.199556 where: bonds (distance) C4'-P energy: -135.940 bonds (distance) P-C4' energy: -133.201 flat angles C4'-P-C4' energy: -152.749 flat angles P-C4'-P energy: -102.998 tors. eta vs tors. theta energy: -214.312 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2270.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.601665 (E_RNA) where: Base-Base interactions energy: -1559.078 where: short stacking energy: -686.853 Base-Backbone interact. energy: 0.303 local terms energy: -722.827445 where: bonds (distance) C4'-P energy: -128.816 bonds (distance) P-C4' energy: -123.196 flat angles C4'-P-C4' energy: -153.000 flat angles P-C4'-P energy: -97.517 tors. eta vs tors. theta energy: -220.298 Dist. restrs. and SS energy: 11.113 (S_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: 476 Temperature: 1.050000 Total energy: -2104.615105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.615105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.382106 (E_RNA) where: Base-Base interactions energy: -1426.957 where: short stacking energy: -621.412 Base-Backbone interact. energy: -5.855 local terms energy: -677.570442 where: bonds (distance) C4'-P energy: -120.534 bonds (distance) P-C4' energy: -123.735 flat angles C4'-P-C4' energy: -148.556 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -181.408 Dist. restrs. and SS energy: 5.767 (S_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: 476 Temperature: 1.100000 Total energy: -2001.990567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.990567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.204024 (E_RNA) where: Base-Base interactions energy: -1354.435 where: short stacking energy: -572.318 Base-Backbone interact. energy: -0.414 local terms energy: -649.355945 where: bonds (distance) C4'-P energy: -132.966 bonds (distance) P-C4' energy: -111.409 flat angles C4'-P-C4' energy: -131.108 flat angles P-C4'-P energy: -109.146 tors. eta vs tors. theta energy: -164.727 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1762.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.506005 (E_RNA) where: Base-Base interactions energy: -1162.466 where: short stacking energy: -506.980 Base-Backbone interact. energy: -1.236 local terms energy: -601.803509 where: bonds (distance) C4'-P energy: -123.583 bonds (distance) P-C4' energy: -130.453 flat angles C4'-P-C4' energy: -132.740 flat angles P-C4'-P energy: -85.524 tors. eta vs tors. theta energy: -129.504 Dist. restrs. and SS energy: 3.385 (S_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: -1559.188263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.416965 (E_RNA) where: Base-Base interactions energy: -1000.766 where: short stacking energy: -426.478 Base-Backbone interact. energy: -3.937 local terms energy: -559.714623 where: bonds (distance) C4'-P energy: -107.076 bonds (distance) P-C4' energy: -136.722 flat angles C4'-P-C4' energy: -122.376 flat angles P-C4'-P energy: -79.619 tors. eta vs tors. theta energy: -113.922 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1517.394346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.394346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.628358 (E_RNA) where: Base-Base interactions energy: -989.885 where: short stacking energy: -417.547 Base-Backbone interact. energy: 0.561 local terms energy: -530.304500 where: bonds (distance) C4'-P energy: -115.724 bonds (distance) P-C4' energy: -119.537 flat angles C4'-P-C4' energy: -118.784 flat angles P-C4'-P energy: -71.373 tors. eta vs tors. theta energy: -104.887 Dist. restrs. and SS energy: 2.234 (S_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: 476 Temperature: 1.300000 Total energy: -1412.965003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.965003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.511470 (E_RNA) where: Base-Base interactions energy: -922.824 where: short stacking energy: -372.218 Base-Backbone interact. energy: -4.157 local terms energy: -491.530851 where: bonds (distance) C4'-P energy: -100.424 bonds (distance) P-C4' energy: -126.365 flat angles C4'-P-C4' energy: -100.063 flat angles P-C4'-P energy: -77.910 tors. eta vs tors. theta energy: -86.769 Dist. restrs. and SS energy: 5.546 (S_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: 476 Temperature: 1.350000 Total energy: -1226.365754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.365754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.031409 (E_RNA) where: Base-Base interactions energy: -754.578 where: short stacking energy: -313.558 Base-Backbone interact. energy: 2.939 local terms energy: -489.392191 where: bonds (distance) C4'-P energy: -126.856 bonds (distance) P-C4' energy: -115.888 flat angles C4'-P-C4' energy: -107.479 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 14.666 (S_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: -2448.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.621789 (E_RNA) where: Base-Base interactions energy: -1677.877 where: short stacking energy: -727.790 Base-Backbone interact. energy: -4.669 local terms energy: -770.076179 where: bonds (distance) C4'-P energy: -128.536 bonds (distance) P-C4' energy: -132.767 flat angles C4'-P-C4' energy: -163.788 flat angles P-C4'-P energy: -111.065 tors. eta vs tors. theta energy: -233.921 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2364.737031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.084666 (E_RNA) where: Base-Base interactions energy: -1646.411 where: short stacking energy: -665.081 Base-Backbone interact. energy: -5.380 local terms energy: -715.293875 where: bonds (distance) C4'-P energy: -132.430 bonds (distance) P-C4' energy: -130.471 flat angles C4'-P-C4' energy: -160.159 flat angles P-C4'-P energy: -82.906 tors. eta vs tors. theta energy: -209.328 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2237.431320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.431320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.319412 (E_RNA) where: Base-Base interactions energy: -1529.022 where: short stacking energy: -640.522 Base-Backbone interact. energy: -4.911 local terms energy: -712.386715 where: bonds (distance) C4'-P energy: -114.335 bonds (distance) P-C4' energy: -150.359 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -98.149 tors. eta vs tors. theta energy: -201.774 Dist. restrs. and SS energy: 8.888 (S_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: 477 Temperature: 1.050000 Total energy: -2117.999792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.999792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.874342 (E_RNA) where: Base-Base interactions energy: -1464.426 where: short stacking energy: -588.615 Base-Backbone interact. energy: -3.129 local terms energy: -658.319274 where: bonds (distance) C4'-P energy: -125.788 bonds (distance) P-C4' energy: -122.123 flat angles C4'-P-C4' energy: -130.315 flat angles P-C4'-P energy: -99.567 tors. eta vs tors. theta energy: -180.526 Dist. restrs. and SS energy: 7.875 (S_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: 477 Temperature: 1.100000 Total energy: -1982.352066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.352066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.881604 (E_RNA) where: Base-Base interactions energy: -1320.589 where: short stacking energy: -553.525 Base-Backbone interact. energy: -3.131 local terms energy: -663.160749 where: bonds (distance) C4'-P energy: -119.191 bonds (distance) P-C4' energy: -127.146 flat angles C4'-P-C4' energy: -151.308 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.906 Dist. restrs. and SS energy: 4.530 (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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1766.562342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.562342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.226068 (E_RNA) where: Base-Base interactions energy: -1178.158 where: short stacking energy: -487.791 Base-Backbone interact. energy: -3.083 local terms energy: -592.985921 where: bonds (distance) C4'-P energy: -115.587 bonds (distance) P-C4' energy: -118.918 flat angles C4'-P-C4' energy: -136.573 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -136.939 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1580.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.664223 (E_RNA) where: Base-Base interactions energy: -978.229 where: short stacking energy: -460.042 Base-Backbone interact. energy: 2.068 local terms energy: -610.503023 where: bonds (distance) C4'-P energy: -123.994 bonds (distance) P-C4' energy: -125.303 flat angles C4'-P-C4' energy: -138.733 flat angles P-C4'-P energy: -93.365 tors. eta vs tors. theta energy: -129.108 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1558.004183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.004183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.427773 (E_RNA) where: Base-Base interactions energy: -1047.837 where: short stacking energy: -434.425 Base-Backbone interact. energy: -3.358 local terms energy: -509.232576 where: bonds (distance) C4'-P energy: -105.195 bonds (distance) P-C4' energy: -116.880 flat angles C4'-P-C4' energy: -95.571 flat angles P-C4'-P energy: -75.716 tors. eta vs tors. theta energy: -115.870 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1423.879477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.188534 (E_RNA) where: Base-Base interactions energy: -927.360 where: short stacking energy: -393.013 Base-Backbone interact. energy: 0.594 local terms energy: -512.422544 where: bonds (distance) C4'-P energy: -103.417 bonds (distance) P-C4' energy: -115.797 flat angles C4'-P-C4' energy: -128.447 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: 15.309 (S_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: 477 Temperature: 1.350000 Total energy: -1249.152637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.152637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.576296 (E_RNA) where: Base-Base interactions energy: -836.605 where: short stacking energy: -347.252 Base-Backbone interact. energy: 1.706 local terms energy: -433.677564 where: bonds (distance) C4'-P energy: -90.577 bonds (distance) P-C4' energy: -95.465 flat angles C4'-P-C4' energy: -123.324 flat angles P-C4'-P energy: -70.020 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 19.424 (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: 478 Temperature: 0.900000 Total energy: -2417.448395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.448395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.681358 (E_RNA) where: Base-Base interactions energy: -1696.981 where: short stacking energy: -674.446 Base-Backbone interact. energy: -9.835 local terms energy: -713.864391 where: bonds (distance) C4'-P energy: -127.968 bonds (distance) P-C4' energy: -127.170 flat angles C4'-P-C4' energy: -149.414 flat angles P-C4'-P energy: -97.882 tors. eta vs tors. theta energy: -211.430 Dist. restrs. and SS energy: 3.233 (S_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: 478 Temperature: 0.950000 Total energy: -2391.325581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.325581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.537022 (E_RNA) where: Base-Base interactions energy: -1661.478 where: short stacking energy: -723.721 Base-Backbone interact. energy: -1.601 local terms energy: -732.457704 where: bonds (distance) C4'-P energy: -134.919 bonds (distance) P-C4' energy: -138.626 flat angles C4'-P-C4' energy: -150.644 flat angles P-C4'-P energy: -96.358 tors. eta vs tors. theta energy: -211.911 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2244.862578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.862578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.254899 (E_RNA) where: Base-Base interactions energy: -1510.419 where: short stacking energy: -637.896 Base-Backbone interact. energy: -0.303 local terms energy: -743.532755 where: bonds (distance) C4'-P energy: -127.421 bonds (distance) P-C4' energy: -145.866 flat angles C4'-P-C4' energy: -148.133 flat angles P-C4'-P energy: -112.536 tors. eta vs tors. theta energy: -209.576 Dist. restrs. and SS energy: 9.392 (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: 478 Temperature: 1.050000 Total energy: -2112.794902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.794902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.786656 (E_RNA) where: Base-Base interactions energy: -1385.166 where: short stacking energy: -577.617 Base-Backbone interact. energy: 1.488 local terms energy: -737.108923 where: bonds (distance) C4'-P energy: -136.401 bonds (distance) P-C4' energy: -140.405 flat angles C4'-P-C4' energy: -163.087 flat angles P-C4'-P energy: -109.329 tors. eta vs tors. theta energy: -187.888 Dist. restrs. and SS energy: 7.992 (S_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: 478 Temperature: 1.100000 Total energy: -1966.138773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.138773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.328076 (E_RNA) where: Base-Base interactions energy: -1332.828 where: short stacking energy: -558.443 Base-Backbone interact. energy: -5.663 local terms energy: -629.837143 where: bonds (distance) C4'-P energy: -130.293 bonds (distance) P-C4' energy: -133.574 flat angles C4'-P-C4' energy: -122.564 flat angles P-C4'-P energy: -96.392 tors. eta vs tors. theta energy: -147.015 Dist. restrs. and SS energy: 2.189 (S_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: 478 Temperature: 1.150000 Total energy: -1763.978334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.978334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.863331 (E_RNA) where: Base-Base interactions energy: -1183.056 where: short stacking energy: -500.795 Base-Backbone interact. energy: 0.039 local terms energy: -586.846270 where: bonds (distance) C4'-P energy: -126.668 bonds (distance) P-C4' energy: -123.144 flat angles C4'-P-C4' energy: -135.965 flat angles P-C4'-P energy: -73.800 tors. eta vs tors. theta energy: -127.269 Dist. restrs. and SS energy: 5.885 (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: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1627.368630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.368630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.301387 (E_RNA) where: Base-Base interactions energy: -1105.438 where: short stacking energy: -469.412 Base-Backbone interact. energy: 0.176 local terms energy: -524.039251 where: bonds (distance) C4'-P energy: -100.956 bonds (distance) P-C4' energy: -112.549 flat angles C4'-P-C4' energy: -105.614 flat angles P-C4'-P energy: -82.566 tors. eta vs tors. theta energy: -122.354 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1537.228251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.228251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.217107 (E_RNA) where: Base-Base interactions energy: -1011.586 where: short stacking energy: -458.093 Base-Backbone interact. energy: 0.849 local terms energy: -534.479989 where: bonds (distance) C4'-P energy: -115.424 bonds (distance) P-C4' energy: -118.180 flat angles C4'-P-C4' energy: -113.364 flat angles P-C4'-P energy: -61.658 tors. eta vs tors. theta energy: -125.853 Dist. restrs. and SS energy: 7.989 (S_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: 478 Temperature: 1.300000 Total energy: -1383.562922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.562922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.832431 (E_RNA) where: Base-Base interactions energy: -868.228 where: short stacking energy: -386.858 Base-Backbone interact. energy: -2.815 local terms energy: -526.788778 where: bonds (distance) C4'-P energy: -93.510 bonds (distance) P-C4' energy: -109.121 flat angles C4'-P-C4' energy: -133.785 flat angles P-C4'-P energy: -79.318 tors. eta vs tors. theta energy: -111.054 Dist. restrs. and SS energy: 14.270 (S_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: 478 Temperature: 1.350000 Total energy: -1226.523905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.523905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.993913 (E_RNA) where: Base-Base interactions energy: -825.568 where: short stacking energy: -343.307 Base-Backbone interact. energy: -1.708 local terms energy: -409.717574 where: bonds (distance) C4'-P energy: -108.534 bonds (distance) P-C4' energy: -95.710 flat angles C4'-P-C4' energy: -89.926 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 10.470 (S_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: 479 Temperature: 0.900000 Total energy: -2415.028288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.028288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.442198 (E_RNA) where: Base-Base interactions energy: -1664.834 where: short stacking energy: -659.545 Base-Backbone interact. energy: -3.959 local terms energy: -748.649333 where: bonds (distance) C4'-P energy: -132.497 bonds (distance) P-C4' energy: -139.704 flat angles C4'-P-C4' energy: -150.965 flat angles P-C4'-P energy: -109.259 tors. eta vs tors. theta energy: -216.223 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: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2398.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.473278 (E_RNA) where: Base-Base interactions energy: -1654.006 where: short stacking energy: -683.141 Base-Backbone interact. energy: -4.904 local terms energy: -742.562724 where: bonds (distance) C4'-P energy: -131.206 bonds (distance) P-C4' energy: -136.276 flat angles C4'-P-C4' energy: -158.099 flat angles P-C4'-P energy: -110.874 tors. eta vs tors. theta energy: -206.108 Dist. restrs. and SS energy: 3.100 (S_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: -2250.178392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.178392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.197706 (E_RNA) where: Base-Base interactions energy: -1501.409 where: short stacking energy: -658.699 Base-Backbone interact. energy: -1.295 local terms energy: -752.493422 where: bonds (distance) C4'-P energy: -132.682 bonds (distance) P-C4' energy: -154.108 flat angles C4'-P-C4' energy: -152.733 flat angles P-C4'-P energy: -98.295 tors. eta vs tors. theta energy: -214.675 Dist. restrs. and SS energy: 5.019 (S_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: 479 Temperature: 1.050000 Total energy: -2138.019380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.019380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.744615 (E_RNA) where: Base-Base interactions energy: -1440.373 where: short stacking energy: -617.075 Base-Backbone interact. energy: -5.153 local terms energy: -698.219494 where: bonds (distance) C4'-P energy: -132.421 bonds (distance) P-C4' energy: -133.327 flat angles C4'-P-C4' energy: -147.021 flat angles P-C4'-P energy: -103.584 tors. eta vs tors. theta energy: -181.866 Dist. restrs. and SS energy: 5.725 (S_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: 479 Temperature: 1.100000 Total energy: -1953.342996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.342996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.617067 (E_RNA) where: Base-Base interactions energy: -1333.482 where: short stacking energy: -537.338 Base-Backbone interact. energy: -6.354 local terms energy: -615.780872 where: bonds (distance) C4'-P energy: -113.430 bonds (distance) P-C4' energy: -138.270 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -88.374 tors. eta vs tors. theta energy: -142.725 Dist. restrs. and SS energy: 2.274 (S_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: 479 Temperature: 1.150000 Total energy: -1793.003434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.003434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.007356 (E_RNA) where: Base-Base interactions energy: -1188.127 where: short stacking energy: -499.820 Base-Backbone interact. energy: -2.736 local terms energy: -605.144360 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -127.642 flat angles C4'-P-C4' energy: -128.213 flat angles P-C4'-P energy: -78.174 tors. eta vs tors. theta energy: -141.370 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1593.425317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.425317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.055603 (E_RNA) where: Base-Base interactions energy: -1028.143 where: short stacking energy: -437.373 Base-Backbone interact. energy: -3.684 local terms energy: -563.228217 where: bonds (distance) C4'-P energy: -115.044 bonds (distance) P-C4' energy: -121.072 flat angles C4'-P-C4' energy: -110.551 flat angles P-C4'-P energy: -80.812 tors. eta vs tors. theta energy: -135.750 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: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1462.073788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.073788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.786856 (E_RNA) where: Base-Base interactions energy: -910.625 where: short stacking energy: -391.987 Base-Backbone interact. energy: 1.137 local terms energy: -560.298706 where: bonds (distance) C4'-P energy: -115.861 bonds (distance) P-C4' energy: -127.084 flat angles C4'-P-C4' energy: -130.195 flat angles P-C4'-P energy: -91.939 tors. eta vs tors. theta energy: -95.220 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1404.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.043458 (E_RNA) where: Base-Base interactions energy: -935.498 where: short stacking energy: -398.076 Base-Backbone interact. energy: 6.047 local terms energy: -483.592604 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -113.809 flat angles C4'-P-C4' energy: -108.741 flat angles P-C4'-P energy: -69.753 tors. eta vs tors. theta energy: -97.793 Dist. restrs. and SS energy: 8.232 (S_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: 479 Temperature: 1.350000 Total energy: -1290.006946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.006946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.244414 (E_RNA) where: Base-Base interactions energy: -828.772 where: short stacking energy: -355.844 Base-Backbone interact. energy: -1.986 local terms energy: -471.485957 where: bonds (distance) C4'-P energy: -116.129 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: 12.237 (S_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: 480 Temperature: 0.900000 Total energy: -2413.161056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.161056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.076044 (E_RNA) where: Base-Base interactions energy: -1663.416 where: short stacking energy: -680.388 Base-Backbone interact. energy: -6.943 local terms energy: -745.717087 where: bonds (distance) C4'-P energy: -136.913 bonds (distance) P-C4' energy: -132.203 flat angles C4'-P-C4' energy: -161.611 flat angles P-C4'-P energy: -97.028 tors. eta vs tors. theta energy: -217.963 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2358.987282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.987282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.536505 (E_RNA) where: Base-Base interactions energy: -1616.086 where: short stacking energy: -680.175 Base-Backbone interact. energy: -2.619 local terms energy: -743.831832 where: bonds (distance) C4'-P energy: -126.290 bonds (distance) P-C4' energy: -140.219 flat angles C4'-P-C4' energy: -157.424 flat angles P-C4'-P energy: -108.970 tors. eta vs tors. theta energy: -210.929 Dist. restrs. and SS energy: 3.549 (S_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: -2254.579266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.579266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.080190 (E_RNA) where: Base-Base interactions energy: -1528.455 where: short stacking energy: -642.622 Base-Backbone interact. energy: -2.873 local terms energy: -730.751982 where: bonds (distance) C4'-P energy: -113.862 bonds (distance) P-C4' energy: -145.174 flat angles C4'-P-C4' energy: -155.231 flat angles P-C4'-P energy: -107.552 tors. eta vs tors. theta energy: -208.933 Dist. restrs. and SS energy: 7.501 (S_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: 480 Temperature: 1.050000 Total energy: -2128.510030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.510030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.713631 (E_RNA) where: Base-Base interactions energy: -1449.932 where: short stacking energy: -609.388 Base-Backbone interact. energy: -3.176 local terms energy: -683.606310 where: bonds (distance) C4'-P energy: -130.657 bonds (distance) P-C4' energy: -133.938 flat angles C4'-P-C4' energy: -148.055 flat angles P-C4'-P energy: -90.497 tors. eta vs tors. theta energy: -180.459 Dist. restrs. and SS energy: 8.204 (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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1978.060811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.060811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.537646 (E_RNA) where: Base-Base interactions energy: -1358.314 where: short stacking energy: -569.969 Base-Backbone interact. energy: -2.080 local terms energy: -619.144380 where: bonds (distance) C4'-P energy: -123.945 bonds (distance) P-C4' energy: -117.309 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -94.115 tors. eta vs tors. theta energy: -157.961 Dist. restrs. and SS energy: 1.477 (S_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: 480 Temperature: 1.150000 Total energy: -1775.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.139988 (E_RNA) where: Base-Base interactions energy: -1173.700 where: short stacking energy: -509.057 Base-Backbone interact. energy: -3.821 local terms energy: -600.619081 where: bonds (distance) C4'-P energy: -109.972 bonds (distance) P-C4' energy: -127.778 flat angles C4'-P-C4' energy: -144.917 flat angles P-C4'-P energy: -76.519 tors. eta vs tors. theta energy: -141.434 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1631.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.552606 (E_RNA) where: Base-Base interactions energy: -1077.976 where: short stacking energy: -462.140 Base-Backbone interact. energy: -2.236 local terms energy: -553.340921 where: bonds (distance) C4'-P energy: -112.916 bonds (distance) P-C4' energy: -104.900 flat angles C4'-P-C4' energy: -126.295 flat angles P-C4'-P energy: -73.795 tors. eta vs tors. theta energy: -135.436 Dist. restrs. and SS energy: 1.553 (S_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: 480 Temperature: 1.250000 Total energy: -1476.322743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.322743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.133068 (E_RNA) where: Base-Base interactions energy: -981.579 where: short stacking energy: -397.379 Base-Backbone interact. energy: 2.379 local terms energy: -500.932675 where: bonds (distance) C4'-P energy: -102.199 bonds (distance) P-C4' energy: -112.367 flat angles C4'-P-C4' energy: -99.759 flat angles P-C4'-P energy: -86.496 tors. eta vs tors. theta energy: -100.112 Dist. restrs. and SS energy: 3.810 (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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1394.030964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.030964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.192359 (E_RNA) where: Base-Base interactions energy: -896.702 where: short stacking energy: -354.437 Base-Backbone interact. energy: 3.429 local terms energy: -512.919111 where: bonds (distance) C4'-P energy: -129.947 bonds (distance) P-C4' energy: -102.700 flat angles C4'-P-C4' energy: -119.242 flat angles P-C4'-P energy: -84.186 tors. eta vs tors. theta energy: -76.844 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: 480 Temperature: 1.350000 Total energy: -1272.320672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.320672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.560206 (E_RNA) where: Base-Base interactions energy: -821.363 where: short stacking energy: -344.755 Base-Backbone interact. energy: -0.400 local terms energy: -456.796636 where: bonds (distance) C4'-P energy: -95.228 bonds (distance) P-C4' energy: -104.444 flat angles C4'-P-C4' energy: -108.396 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -91.447 Dist. restrs. and SS energy: 6.240 (S_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: 481 Temperature: 0.900000 Total energy: -2475.787402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.577547 (E_RNA) where: Base-Base interactions energy: -1729.843 where: short stacking energy: -702.843 Base-Backbone interact. energy: -9.819 local terms energy: -738.915399 where: bonds (distance) C4'-P energy: -131.034 bonds (distance) P-C4' energy: -118.979 flat angles C4'-P-C4' energy: -160.757 flat angles P-C4'-P energy: -100.246 tors. eta vs tors. theta energy: -227.899 Dist. restrs. and SS energy: 2.790 (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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2390.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.123369 (E_RNA) where: Base-Base interactions energy: -1626.545 where: short stacking energy: -706.324 Base-Backbone interact. energy: -3.682 local terms energy: -763.895995 where: bonds (distance) C4'-P energy: -133.541 bonds (distance) P-C4' energy: -153.987 flat angles C4'-P-C4' energy: -154.450 flat angles P-C4'-P energy: -105.785 tors. eta vs tors. theta energy: -216.132 Dist. restrs. and SS energy: 3.916 (S_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: -2261.690073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.690073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.963620 (E_RNA) where: Base-Base interactions energy: -1547.827 where: short stacking energy: -646.874 Base-Backbone interact. energy: -2.036 local terms energy: -722.100903 where: bonds (distance) C4'-P energy: -137.814 bonds (distance) P-C4' energy: -135.952 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -92.589 tors. eta vs tors. theta energy: -202.860 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2017.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.513779 (E_RNA) where: Base-Base interactions energy: -1398.906 where: short stacking energy: -588.374 Base-Backbone interact. energy: -4.628 local terms energy: -615.979899 where: bonds (distance) C4'-P energy: -126.097 bonds (distance) P-C4' energy: -108.945 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -86.057 tors. eta vs tors. theta energy: -163.716 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2055.425852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.425852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.853008 (E_RNA) where: Base-Base interactions energy: -1390.223 where: short stacking energy: -599.388 Base-Backbone interact. energy: -2.232 local terms energy: -670.398271 where: bonds (distance) C4'-P energy: -112.388 bonds (distance) P-C4' energy: -147.569 flat angles C4'-P-C4' energy: -148.654 flat angles P-C4'-P energy: -88.879 tors. eta vs tors. theta energy: -172.909 Dist. restrs. and SS energy: 7.427 (S_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: -1747.459768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.459768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.571431 (E_RNA) where: Base-Base interactions energy: -1163.048 where: short stacking energy: -517.979 Base-Backbone interact. energy: -2.504 local terms energy: -586.018796 where: bonds (distance) C4'-P energy: -126.269 bonds (distance) P-C4' energy: -118.712 flat angles C4'-P-C4' energy: -136.445 flat angles P-C4'-P energy: -62.574 tors. eta vs tors. theta energy: -142.020 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1691.948970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.948970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.552521 (E_RNA) where: Base-Base interactions energy: -1129.872 where: short stacking energy: -477.228 Base-Backbone interact. energy: -2.586 local terms energy: -565.094075 where: bonds (distance) C4'-P energy: -103.601 bonds (distance) P-C4' energy: -130.403 flat angles C4'-P-C4' energy: -127.073 flat angles P-C4'-P energy: -75.174 tors. eta vs tors. theta energy: -128.844 Dist. restrs. and SS energy: 5.604 (S_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: -1439.527653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.527653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.443630 (E_RNA) where: Base-Base interactions energy: -929.278 where: short stacking energy: -403.379 Base-Backbone interact. energy: -1.935 local terms energy: -525.231014 where: bonds (distance) C4'-P energy: -125.082 bonds (distance) P-C4' energy: -122.742 flat angles C4'-P-C4' energy: -100.496 flat angles P-C4'-P energy: -72.986 tors. eta vs tors. theta energy: -103.924 Dist. restrs. and SS energy: 16.916 (S_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: 481 Temperature: 1.300000 Total energy: -1477.051837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.051837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.547087 (E_RNA) where: Base-Base interactions energy: -951.962 where: short stacking energy: -423.269 Base-Backbone interact. energy: -1.578 local terms energy: -533.007127 where: bonds (distance) C4'-P energy: -128.228 bonds (distance) P-C4' energy: -108.099 flat angles C4'-P-C4' energy: -117.388 flat angles P-C4'-P energy: -65.897 tors. eta vs tors. theta energy: -113.396 Dist. restrs. and SS energy: 9.495 (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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1221.713697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.266129 (E_RNA) where: Base-Base interactions energy: -758.407 where: short stacking energy: -332.357 Base-Backbone interact. energy: 4.151 local terms energy: -482.010783 where: bonds (distance) C4'-P energy: -108.742 bonds (distance) P-C4' energy: -104.583 flat angles C4'-P-C4' energy: -111.488 flat angles P-C4'-P energy: -86.416 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 14.552 (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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2450.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.585649 (E_RNA) where: Base-Base interactions energy: -1695.784 where: short stacking energy: -692.854 Base-Backbone interact. energy: -7.118 local terms energy: -750.683680 where: bonds (distance) C4'-P energy: -121.699 bonds (distance) P-C4' energy: -137.127 flat angles C4'-P-C4' energy: -155.525 flat angles P-C4'-P energy: -105.645 tors. eta vs tors. theta energy: -230.688 Dist. restrs. and SS energy: 3.055 (S_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: 482 Temperature: 0.950000 Total energy: -2370.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.737460 (E_RNA) where: Base-Base interactions energy: -1616.080 where: short stacking energy: -689.596 Base-Backbone interact. energy: -5.988 local terms energy: -752.668937 where: bonds (distance) C4'-P energy: -124.013 bonds (distance) P-C4' energy: -151.741 flat angles C4'-P-C4' energy: -153.549 flat angles P-C4'-P energy: -111.120 tors. eta vs tors. theta energy: -212.246 Dist. restrs. and SS energy: 4.370 (S_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: -2227.187301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.187301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.966705 (E_RNA) where: Base-Base interactions energy: -1517.108 where: short stacking energy: -641.808 Base-Backbone interact. energy: -2.464 local terms energy: -715.394603 where: bonds (distance) C4'-P energy: -118.288 bonds (distance) P-C4' energy: -145.274 flat angles C4'-P-C4' energy: -150.290 flat angles P-C4'-P energy: -101.973 tors. eta vs tors. theta energy: -199.570 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2013.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.772568 (E_RNA) where: Base-Base interactions energy: -1340.679 where: short stacking energy: -596.293 Base-Backbone interact. energy: -4.613 local terms energy: -670.480316 where: bonds (distance) C4'-P energy: -130.364 bonds (distance) P-C4' energy: -127.265 flat angles C4'-P-C4' energy: -139.612 flat angles P-C4'-P energy: -90.661 tors. eta vs tors. theta energy: -182.579 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: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2042.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.574968 (E_RNA) where: Base-Base interactions energy: -1406.561 where: short stacking energy: -594.264 Base-Backbone interact. energy: -2.720 local terms energy: -641.293193 where: bonds (distance) C4'-P energy: -107.131 bonds (distance) P-C4' energy: -117.209 flat angles C4'-P-C4' energy: -140.813 flat angles P-C4'-P energy: -95.761 tors. eta vs tors. theta energy: -180.379 Dist. restrs. and SS energy: 8.209 (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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1714.034373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.034373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.407295 (E_RNA) where: Base-Base interactions energy: -1127.593 where: short stacking energy: -490.574 Base-Backbone interact. energy: -3.559 local terms energy: -587.255399 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -115.779 flat angles C4'-P-C4' energy: -138.643 flat angles P-C4'-P energy: -89.226 tors. eta vs tors. theta energy: -129.893 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1685.159388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.159388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.731290 (E_RNA) where: Base-Base interactions energy: -1112.267 where: short stacking energy: -462.248 Base-Backbone interact. energy: -1.654 local terms energy: -579.809756 where: bonds (distance) C4'-P energy: -120.380 bonds (distance) P-C4' energy: -119.770 flat angles C4'-P-C4' energy: -120.729 flat angles P-C4'-P energy: -95.519 tors. eta vs tors. theta energy: -123.412 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1447.482964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.173758 (E_RNA) where: Base-Base interactions energy: -922.418 where: short stacking energy: -405.526 Base-Backbone interact. energy: -3.902 local terms energy: -531.853697 where: bonds (distance) C4'-P energy: -122.094 bonds (distance) P-C4' energy: -102.251 flat angles C4'-P-C4' energy: -123.981 flat angles P-C4'-P energy: -81.681 tors. eta vs tors. theta energy: -101.845 Dist. restrs. and SS energy: 10.691 (S_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: 482 Temperature: 1.300000 Total energy: -1424.678743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.678743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.139493 (E_RNA) where: Base-Base interactions energy: -913.054 where: short stacking energy: -399.258 Base-Backbone interact. energy: 1.916 local terms energy: -518.001561 where: bonds (distance) C4'-P energy: -106.848 bonds (distance) P-C4' energy: -122.749 flat angles C4'-P-C4' energy: -121.998 flat angles P-C4'-P energy: -77.428 tors. eta vs tors. theta energy: -88.979 Dist. restrs. and SS energy: 4.461 (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: 482 Temperature: 1.350000 Total energy: -1281.666104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.505635 (E_RNA) where: Base-Base interactions energy: -819.254 where: short stacking energy: -378.832 Base-Backbone interact. energy: -2.286 local terms energy: -473.965669 where: bonds (distance) C4'-P energy: -96.794 bonds (distance) P-C4' energy: -94.410 flat angles C4'-P-C4' energy: -121.568 flat angles P-C4'-P energy: -71.939 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: 13.840 (S_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: 483 Temperature: 0.900000 Total energy: -2429.378027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.378027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.640780 (E_RNA) where: Base-Base interactions energy: -1671.705 where: short stacking energy: -692.211 Base-Backbone interact. energy: -7.880 local terms energy: -752.055333 where: bonds (distance) C4'-P energy: -138.392 bonds (distance) P-C4' energy: -143.788 flat angles C4'-P-C4' energy: -161.320 flat angles P-C4'-P energy: -97.060 tors. eta vs tors. theta energy: -211.496 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2362.740337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.740337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.359240 (E_RNA) where: Base-Base interactions energy: -1613.329 where: short stacking energy: -707.235 Base-Backbone interact. energy: -5.195 local terms energy: -748.834544 where: bonds (distance) C4'-P energy: -123.536 bonds (distance) P-C4' energy: -133.091 flat angles C4'-P-C4' energy: -156.879 flat angles P-C4'-P energy: -111.265 tors. eta vs tors. theta energy: -224.064 Dist. restrs. and SS energy: 4.619 (S_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: -2231.684665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.684665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.834977 (E_RNA) where: Base-Base interactions energy: -1510.274 where: short stacking energy: -638.066 Base-Backbone interact. energy: -2.937 local terms energy: -724.624561 where: bonds (distance) C4'-P energy: -125.562 bonds (distance) P-C4' energy: -131.947 flat angles C4'-P-C4' energy: -155.604 flat angles P-C4'-P energy: -103.430 tors. eta vs tors. theta energy: -208.081 Dist. restrs. and SS energy: 6.150 (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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2051.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.730889 (E_RNA) where: Base-Base interactions energy: -1363.444 where: short stacking energy: -601.467 Base-Backbone interact. energy: -2.587 local terms energy: -687.700536 where: bonds (distance) C4'-P energy: -124.909 bonds (distance) P-C4' energy: -140.734 flat angles C4'-P-C4' energy: -138.714 flat angles P-C4'-P energy: -106.004 tors. eta vs tors. theta energy: -177.339 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2008.634619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.634619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.612007 (E_RNA) where: Base-Base interactions energy: -1366.851 where: short stacking energy: -598.239 Base-Backbone interact. energy: -2.411 local terms energy: -645.349969 where: bonds (distance) C4'-P energy: -122.469 bonds (distance) P-C4' energy: -126.984 flat angles C4'-P-C4' energy: -135.071 flat angles P-C4'-P energy: -84.609 tors. eta vs tors. theta energy: -176.216 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1776.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.146059 (E_RNA) where: Base-Base interactions energy: -1162.509 where: short stacking energy: -513.255 Base-Backbone interact. energy: 2.086 local terms energy: -618.722874 where: bonds (distance) C4'-P energy: -118.066 bonds (distance) P-C4' energy: -132.900 flat angles C4'-P-C4' energy: -134.209 flat angles P-C4'-P energy: -73.954 tors. eta vs tors. theta energy: -159.595 Dist. restrs. and SS energy: 3.027 (S_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: 483 Temperature: 1.200000 Total energy: -1653.736037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.736037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.434079 (E_RNA) where: Base-Base interactions energy: -1097.890 where: short stacking energy: -452.002 Base-Backbone interact. energy: 4.270 local terms energy: -564.814222 where: bonds (distance) C4'-P energy: -111.775 bonds (distance) P-C4' energy: -97.944 flat angles C4'-P-C4' energy: -119.718 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -141.536 Dist. restrs. and SS energy: 4.698 (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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1444.706870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.706870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.887004 (E_RNA) where: Base-Base interactions energy: -934.347 where: short stacking energy: -386.704 Base-Backbone interact. energy: -0.451 local terms energy: -520.089257 where: bonds (distance) C4'-P energy: -114.452 bonds (distance) P-C4' energy: -109.923 flat angles C4'-P-C4' energy: -137.636 flat angles P-C4'-P energy: -59.675 tors. eta vs tors. theta energy: -98.402 Dist. restrs. and SS energy: 10.180 (S_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: 483 Temperature: 1.300000 Total energy: -1430.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.314432 (E_RNA) where: Base-Base interactions energy: -935.811 where: short stacking energy: -401.505 Base-Backbone interact. energy: 0.174 local terms energy: -500.676961 where: bonds (distance) C4'-P energy: -101.281 bonds (distance) P-C4' energy: -101.412 flat angles C4'-P-C4' energy: -119.888 flat angles P-C4'-P energy: -72.290 tors. eta vs tors. theta energy: -105.806 Dist. restrs. and SS energy: 5.369 (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: 483 Temperature: 1.350000 Total energy: -1278.896015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.896015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.022755 (E_RNA) where: Base-Base interactions energy: -818.934 where: short stacking energy: -331.296 Base-Backbone interact. energy: 1.088 local terms energy: -485.176418 where: bonds (distance) C4'-P energy: -114.208 bonds (distance) P-C4' energy: -117.834 flat angles C4'-P-C4' energy: -108.973 flat angles P-C4'-P energy: -71.165 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 24.127 (S_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: 484 Temperature: 0.900000 Total energy: -2433.421113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.421113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.911039 (E_RNA) where: Base-Base interactions energy: -1674.140 where: short stacking energy: -689.682 Base-Backbone interact. energy: -8.426 local terms energy: -753.345664 where: bonds (distance) C4'-P energy: -136.579 bonds (distance) P-C4' energy: -144.553 flat angles C4'-P-C4' energy: -151.734 flat angles P-C4'-P energy: -101.967 tors. eta vs tors. theta energy: -218.512 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2356.660851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.660851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.657655 (E_RNA) where: Base-Base interactions energy: -1596.202 where: short stacking energy: -681.911 Base-Backbone interact. energy: -5.487 local terms energy: -758.968753 where: bonds (distance) C4'-P energy: -130.329 bonds (distance) P-C4' energy: -137.120 flat angles C4'-P-C4' energy: -154.060 flat angles P-C4'-P energy: -117.366 tors. eta vs tors. theta energy: -220.094 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2200.627864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.627864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.051688 (E_RNA) where: Base-Base interactions energy: -1482.254 where: short stacking energy: -645.488 Base-Backbone interact. energy: -4.832 local terms energy: -722.966456 where: bonds (distance) C4'-P energy: -135.942 bonds (distance) P-C4' energy: -146.616 flat angles C4'-P-C4' energy: -146.056 flat angles P-C4'-P energy: -90.679 tors. eta vs tors. theta energy: -203.674 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2055.693747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.693747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.842465 (E_RNA) where: Base-Base interactions energy: -1390.384 where: short stacking energy: -586.341 Base-Backbone interact. energy: -1.901 local terms energy: -665.557445 where: bonds (distance) C4'-P energy: -130.953 bonds (distance) P-C4' energy: -127.316 flat angles C4'-P-C4' energy: -152.198 flat angles P-C4'-P energy: -77.975 tors. eta vs tors. theta energy: -177.116 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2039.131451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.131451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.676926 (E_RNA) where: Base-Base interactions energy: -1414.576 where: short stacking energy: -567.495 Base-Backbone interact. energy: -1.757 local terms energy: -628.344100 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -126.387 flat angles C4'-P-C4' energy: -154.431 flat angles P-C4'-P energy: -68.185 tors. eta vs tors. theta energy: -153.865 Dist. restrs. and SS energy: 5.545 (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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1769.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.032011 (E_RNA) where: Base-Base interactions energy: -1188.907 where: short stacking energy: -508.659 Base-Backbone interact. energy: 0.601 local terms energy: -583.725733 where: bonds (distance) C4'-P energy: -105.140 bonds (distance) P-C4' energy: -128.749 flat angles C4'-P-C4' energy: -131.566 flat angles P-C4'-P energy: -85.202 tors. eta vs tors. theta energy: -133.068 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1607.824689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.824689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.187764 (E_RNA) where: Base-Base interactions energy: -1106.726 where: short stacking energy: -452.015 Base-Backbone interact. energy: -0.186 local terms energy: -505.275704 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -109.858 flat angles C4'-P-C4' energy: -90.239 flat angles P-C4'-P energy: -83.742 tors. eta vs tors. theta energy: -113.150 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1541.955520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.932288 (E_RNA) where: Base-Base interactions energy: -1008.793 where: short stacking energy: -441.661 Base-Backbone interact. energy: 1.050 local terms energy: -542.189145 where: bonds (distance) C4'-P energy: -110.661 bonds (distance) P-C4' energy: -103.722 flat angles C4'-P-C4' energy: -132.508 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -116.895 Dist. restrs. and SS energy: 7.977 (S_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: -1358.396062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.396062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.923160 (E_RNA) where: Base-Base interactions energy: -882.582 where: short stacking energy: -371.640 Base-Backbone interact. energy: 1.713 local terms energy: -485.054330 where: bonds (distance) C4'-P energy: -93.704 bonds (distance) P-C4' energy: -118.637 flat angles C4'-P-C4' energy: -122.983 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: 7.527 (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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1356.950536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.950536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.446809 (E_RNA) where: Base-Base interactions energy: -892.599 where: short stacking energy: -379.885 Base-Backbone interact. energy: 2.474 local terms energy: -474.321790 where: bonds (distance) C4'-P energy: -108.947 bonds (distance) P-C4' energy: -118.347 flat angles C4'-P-C4' energy: -102.722 flat angles P-C4'-P energy: -75.233 tors. eta vs tors. theta energy: -69.073 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2406.847875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.847875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.901956 (E_RNA) where: Base-Base interactions energy: -1630.101 where: short stacking energy: -674.630 Base-Backbone interact. energy: -7.371 local terms energy: -770.430013 where: bonds (distance) C4'-P energy: -144.901 bonds (distance) P-C4' energy: -149.045 flat angles C4'-P-C4' energy: -148.956 flat angles P-C4'-P energy: -109.821 tors. eta vs tors. theta energy: -217.707 Dist. restrs. and SS energy: 1.054 (S_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: 485 Temperature: 0.950000 Total energy: -2346.008402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.008402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.381505 (E_RNA) where: Base-Base interactions energy: -1595.546 where: short stacking energy: -678.867 Base-Backbone interact. energy: -1.957 local terms energy: -752.878632 where: bonds (distance) C4'-P energy: -142.532 bonds (distance) P-C4' energy: -143.400 flat angles C4'-P-C4' energy: -157.929 flat angles P-C4'-P energy: -102.951 tors. eta vs tors. theta energy: -206.067 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2227.518354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.518354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.126174 (E_RNA) where: Base-Base interactions energy: -1545.668 where: short stacking energy: -674.290 Base-Backbone interact. energy: -1.672 local terms energy: -688.786321 where: bonds (distance) C4'-P energy: -115.039 bonds (distance) P-C4' energy: -111.017 flat angles C4'-P-C4' energy: -155.121 flat angles P-C4'-P energy: -101.096 tors. eta vs tors. theta energy: -206.513 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2051.221046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.221046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.453139 (E_RNA) where: Base-Base interactions energy: -1362.765 where: short stacking energy: -578.217 Base-Backbone interact. energy: -3.358 local terms energy: -687.329291 where: bonds (distance) C4'-P energy: -142.195 bonds (distance) P-C4' energy: -139.116 flat angles C4'-P-C4' energy: -140.270 flat angles P-C4'-P energy: -88.200 tors. eta vs tors. theta energy: -177.549 Dist. restrs. and SS energy: 2.232 (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: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1996.890233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.890233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.580673 (E_RNA) where: Base-Base interactions energy: -1375.107 where: short stacking energy: -579.737 Base-Backbone interact. energy: -4.799 local terms energy: -623.674196 where: bonds (distance) C4'-P energy: -110.027 bonds (distance) P-C4' energy: -120.960 flat angles C4'-P-C4' energy: -135.323 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -168.722 Dist. restrs. and SS energy: 6.690 (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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1727.694682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.694682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.074165 (E_RNA) where: Base-Base interactions energy: -1149.950 where: short stacking energy: -485.270 Base-Backbone interact. energy: -0.194 local terms energy: -580.930187 where: bonds (distance) C4'-P energy: -132.597 bonds (distance) P-C4' energy: -112.645 flat angles C4'-P-C4' energy: -125.719 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -125.673 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1627.716928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.716928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.138698 (E_RNA) where: Base-Base interactions energy: -1060.669 where: short stacking energy: -449.832 Base-Backbone interact. energy: 2.923 local terms energy: -572.392300 where: bonds (distance) C4'-P energy: -130.538 bonds (distance) P-C4' energy: -126.423 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -78.787 tors. eta vs tors. theta energy: -119.481 Dist. restrs. and SS energy: 2.422 (S_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: 485 Temperature: 1.250000 Total energy: -1523.799007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.799007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.944937 (E_RNA) where: Base-Base interactions energy: -962.439 where: short stacking energy: -431.952 Base-Backbone interact. energy: -0.335 local terms energy: -566.170142 where: bonds (distance) C4'-P energy: -108.503 bonds (distance) P-C4' energy: -140.532 flat angles C4'-P-C4' energy: -131.381 flat angles P-C4'-P energy: -78.095 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 5.146 (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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1280.163897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.163897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.329893 (E_RNA) where: Base-Base interactions energy: -867.494 where: short stacking energy: -359.129 Base-Backbone interact. energy: 0.779 local terms energy: -430.614271 where: bonds (distance) C4'-P energy: -88.189 bonds (distance) P-C4' energy: -111.667 flat angles C4'-P-C4' energy: -106.649 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: 17.166 (S_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: 485 Temperature: 1.350000 Total energy: -1380.661884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.661884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.778210 (E_RNA) where: Base-Base interactions energy: -881.795 where: short stacking energy: -390.070 Base-Backbone interact. energy: -3.736 local terms energy: -513.248134 where: bonds (distance) C4'-P energy: -111.336 bonds (distance) P-C4' energy: -113.897 flat angles C4'-P-C4' energy: -133.523 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -99.064 Dist. restrs. and SS energy: 18.116 (S_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: -2414.781510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.781510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.659680 (E_RNA) where: Base-Base interactions energy: -1665.325 where: short stacking energy: -722.969 Base-Backbone interact. energy: -5.861 local terms energy: -747.474186 where: bonds (distance) C4'-P energy: -118.782 bonds (distance) P-C4' energy: -144.669 flat angles C4'-P-C4' energy: -159.882 flat angles P-C4'-P energy: -97.790 tors. eta vs tors. theta energy: -226.351 Dist. restrs. and SS energy: 3.878 (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: 486 Temperature: 0.950000 Total energy: -2314.100338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.100338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.603774 (E_RNA) where: Base-Base interactions energy: -1603.393 where: short stacking energy: -663.545 Base-Backbone interact. energy: -7.718 local terms energy: -705.492752 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -134.528 flat angles C4'-P-C4' energy: -144.069 flat angles P-C4'-P energy: -95.741 tors. eta vs tors. theta energy: -207.788 Dist. restrs. and SS energy: 2.503 (S_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: -2242.123018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.123018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.870388 (E_RNA) where: Base-Base interactions energy: -1546.534 where: short stacking energy: -677.016 Base-Backbone interact. energy: -3.439 local terms energy: -697.898283 where: bonds (distance) C4'-P energy: -133.595 bonds (distance) P-C4' energy: -104.068 flat angles C4'-P-C4' energy: -164.262 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -212.641 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2033.634801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.634801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.762547 (E_RNA) where: Base-Base interactions energy: -1365.048 where: short stacking energy: -592.851 Base-Backbone interact. energy: -6.207 local terms energy: -663.507221 where: bonds (distance) C4'-P energy: -127.748 bonds (distance) P-C4' energy: -117.042 flat angles C4'-P-C4' energy: -143.977 flat angles P-C4'-P energy: -105.099 tors. eta vs tors. theta energy: -169.641 Dist. restrs. and SS energy: 1.128 (S_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: 486 Temperature: 1.100000 Total energy: -2040.619271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.619271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.381837 (E_RNA) where: Base-Base interactions energy: -1406.233 where: short stacking energy: -605.014 Base-Backbone interact. energy: -4.816 local terms energy: -639.332777 where: bonds (distance) C4'-P energy: -111.122 bonds (distance) P-C4' energy: -125.238 flat angles C4'-P-C4' energy: -133.153 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -175.913 Dist. restrs. and SS energy: 9.763 (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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1745.987142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.925135 (E_RNA) where: Base-Base interactions energy: -1122.602 where: short stacking energy: -497.834 Base-Backbone interact. energy: -4.402 local terms energy: -622.920549 where: bonds (distance) C4'-P energy: -118.129 bonds (distance) P-C4' energy: -125.950 flat angles C4'-P-C4' energy: -139.305 flat angles P-C4'-P energy: -92.914 tors. eta vs tors. theta energy: -146.622 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1712.561945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.561945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.493974 (E_RNA) where: Base-Base interactions energy: -1120.915 where: short stacking energy: -481.761 Base-Backbone interact. energy: 3.568 local terms energy: -597.147731 where: bonds (distance) C4'-P energy: -117.544 bonds (distance) P-C4' energy: -124.465 flat angles C4'-P-C4' energy: -126.785 flat angles P-C4'-P energy: -84.547 tors. eta vs tors. theta energy: -143.807 Dist. restrs. and SS energy: 1.932 (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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1489.998750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.998750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.778441 (E_RNA) where: Base-Base interactions energy: -954.290 where: short stacking energy: -439.952 Base-Backbone interact. energy: -2.744 local terms energy: -535.745004 where: bonds (distance) C4'-P energy: -118.256 bonds (distance) P-C4' energy: -114.419 flat angles C4'-P-C4' energy: -108.245 flat angles P-C4'-P energy: -77.552 tors. eta vs tors. theta energy: -117.274 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1356.843842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.843842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.539615 (E_RNA) where: Base-Base interactions energy: -842.776 where: short stacking energy: -331.127 Base-Backbone interact. energy: -0.485 local terms energy: -524.278239 where: bonds (distance) C4'-P energy: -131.887 bonds (distance) P-C4' energy: -111.002 flat angles C4'-P-C4' energy: -113.119 flat angles P-C4'-P energy: -79.592 tors. eta vs tors. theta energy: -88.679 Dist. restrs. and SS energy: 10.696 (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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1181.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.389265 (E_RNA) where: Base-Base interactions energy: -734.747 where: short stacking energy: -329.510 Base-Backbone interact. energy: -3.152 local terms energy: -469.490058 where: bonds (distance) C4'-P energy: -100.870 bonds (distance) P-C4' energy: -99.362 flat angles C4'-P-C4' energy: -113.764 flat angles P-C4'-P energy: -71.846 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 25.532 (S_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: -2413.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.565573 (E_RNA) where: Base-Base interactions energy: -1632.945 where: short stacking energy: -696.672 Base-Backbone interact. energy: -5.119 local terms energy: -780.502252 where: bonds (distance) C4'-P energy: -145.123 bonds (distance) P-C4' energy: -139.114 flat angles C4'-P-C4' energy: -169.001 flat angles P-C4'-P energy: -104.130 tors. eta vs tors. theta energy: -223.134 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: 487 Temperature: 0.950000 Total energy: -2378.940326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.940326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.791656 (E_RNA) where: Base-Base interactions energy: -1676.633 where: short stacking energy: -675.675 Base-Backbone interact. energy: -1.673 local terms energy: -703.486194 where: bonds (distance) C4'-P energy: -136.809 bonds (distance) P-C4' energy: -127.524 flat angles C4'-P-C4' energy: -137.307 flat angles P-C4'-P energy: -101.609 tors. eta vs tors. theta energy: -200.237 Dist. restrs. and SS energy: 2.851 (S_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: -2249.608173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.608173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.114487 (E_RNA) where: Base-Base interactions energy: -1532.065 where: short stacking energy: -649.348 Base-Backbone interact. energy: 1.313 local terms energy: -726.362096 where: bonds (distance) C4'-P energy: -121.968 bonds (distance) P-C4' energy: -137.955 flat angles C4'-P-C4' energy: -154.809 flat angles P-C4'-P energy: -100.217 tors. eta vs tors. theta energy: -211.413 Dist. restrs. and SS energy: 7.506 (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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2100.709381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.709381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.604238 (E_RNA) where: Base-Base interactions energy: -1406.975 where: short stacking energy: -597.892 Base-Backbone interact. energy: -3.881 local terms energy: -700.747556 where: bonds (distance) C4'-P energy: -131.611 bonds (distance) P-C4' energy: -138.187 flat angles C4'-P-C4' energy: -156.009 flat angles P-C4'-P energy: -95.214 tors. eta vs tors. theta energy: -179.728 Dist. restrs. and SS energy: 10.895 (S_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: 487 Temperature: 1.100000 Total energy: -1971.296622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.296622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.135619 (E_RNA) where: Base-Base interactions energy: -1306.139 where: short stacking energy: -580.465 Base-Backbone interact. energy: -4.761 local terms energy: -662.235163 where: bonds (distance) C4'-P energy: -137.416 bonds (distance) P-C4' energy: -117.912 flat angles C4'-P-C4' energy: -126.897 flat angles P-C4'-P energy: -100.636 tors. eta vs tors. theta energy: -179.374 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1735.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.074373 (E_RNA) where: Base-Base interactions energy: -1128.465 where: short stacking energy: -505.912 Base-Backbone interact. energy: -2.392 local terms energy: -607.218043 where: bonds (distance) C4'-P energy: -125.283 bonds (distance) P-C4' energy: -135.405 flat angles C4'-P-C4' energy: -130.219 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -128.319 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1725.327336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.327336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.606651 (E_RNA) where: Base-Base interactions energy: -1149.357 where: short stacking energy: -492.021 Base-Backbone interact. energy: -1.592 local terms energy: -576.657638 where: bonds (distance) C4'-P energy: -117.865 bonds (distance) P-C4' energy: -108.499 flat angles C4'-P-C4' energy: -144.745 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -132.442 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1495.544327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.394340 (E_RNA) where: Base-Base interactions energy: -947.317 where: short stacking energy: -431.216 Base-Backbone interact. energy: -0.552 local terms energy: -559.525204 where: bonds (distance) C4'-P energy: -110.953 bonds (distance) P-C4' energy: -136.336 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -65.178 tors. eta vs tors. theta energy: -117.293 Dist. restrs. and SS energy: 11.850 (S_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: 487 Temperature: 1.300000 Total energy: -1424.300366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.300366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.863134 (E_RNA) where: Base-Base interactions energy: -939.214 where: short stacking energy: -376.314 Base-Backbone interact. energy: -2.053 local terms energy: -488.596516 where: bonds (distance) C4'-P energy: -104.684 bonds (distance) P-C4' energy: -103.446 flat angles C4'-P-C4' energy: -128.895 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -89.785 Dist. restrs. and SS energy: 5.563 (S_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: 487 Temperature: 1.350000 Total energy: -1161.792444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.792444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.845778 (E_RNA) where: Base-Base interactions energy: -754.913 where: short stacking energy: -330.393 Base-Backbone interact. energy: -1.005 local terms energy: -427.928055 where: bonds (distance) C4'-P energy: -94.592 bonds (distance) P-C4' energy: -115.133 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -82.235 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 22.053 (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: 488 Temperature: 0.900000 Total energy: -2416.918976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.918976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.722646 (E_RNA) where: Base-Base interactions energy: -1689.736 where: short stacking energy: -667.489 Base-Backbone interact. energy: -7.040 local terms energy: -721.946219 where: bonds (distance) C4'-P energy: -137.220 bonds (distance) P-C4' energy: -135.741 flat angles C4'-P-C4' energy: -155.425 flat angles P-C4'-P energy: -85.199 tors. eta vs tors. theta energy: -208.362 Dist. restrs. and SS energy: 1.804 (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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2347.473433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.473433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.281469 (E_RNA) where: Base-Base interactions energy: -1616.917 where: short stacking energy: -683.224 Base-Backbone interact. energy: -4.549 local terms energy: -729.815445 where: bonds (distance) C4'-P energy: -144.575 bonds (distance) P-C4' energy: -121.935 flat angles C4'-P-C4' energy: -151.058 flat angles P-C4'-P energy: -96.759 tors. eta vs tors. theta energy: -215.488 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2240.326785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.326785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.213660 (E_RNA) where: Base-Base interactions energy: -1524.992 where: short stacking energy: -642.736 Base-Backbone interact. energy: 0.455 local terms energy: -723.677007 where: bonds (distance) C4'-P energy: -123.563 bonds (distance) P-C4' energy: -121.080 flat angles C4'-P-C4' energy: -162.858 flat angles P-C4'-P energy: -110.124 tors. eta vs tors. theta energy: -206.052 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: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2091.640770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.640770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.122946 (E_RNA) where: Base-Base interactions energy: -1409.485 where: short stacking energy: -607.265 Base-Backbone interact. energy: -3.989 local terms energy: -687.648669 where: bonds (distance) C4'-P energy: -126.437 bonds (distance) P-C4' energy: -136.492 flat angles C4'-P-C4' energy: -151.473 flat angles P-C4'-P energy: -88.551 tors. eta vs tors. theta energy: -184.695 Dist. restrs. and SS energy: 9.482 (S_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: 488 Temperature: 1.100000 Total energy: -2011.196618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.196618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.650478 (E_RNA) where: Base-Base interactions energy: -1332.569 where: short stacking energy: -586.526 Base-Backbone interact. energy: -2.173 local terms energy: -678.909326 where: bonds (distance) C4'-P energy: -128.577 bonds (distance) P-C4' energy: -128.768 flat angles C4'-P-C4' energy: -148.194 flat angles P-C4'-P energy: -102.082 tors. eta vs tors. theta energy: -171.289 Dist. restrs. and SS energy: 2.454 (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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1773.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.363151 (E_RNA) where: Base-Base interactions energy: -1174.909 where: short stacking energy: -521.972 Base-Backbone interact. energy: -1.326 local terms energy: -602.128254 where: bonds (distance) C4'-P energy: -128.620 bonds (distance) P-C4' energy: -108.251 flat angles C4'-P-C4' energy: -143.742 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -141.214 Dist. restrs. and SS energy: 5.109 (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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1666.225219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.225219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.325262 (E_RNA) where: Base-Base interactions energy: -1093.832 where: short stacking energy: -470.068 Base-Backbone interact. energy: 5.367 local terms energy: -580.860706 where: bonds (distance) C4'-P energy: -111.064 bonds (distance) P-C4' energy: -125.052 flat angles C4'-P-C4' energy: -126.930 flat angles P-C4'-P energy: -81.730 tors. eta vs tors. theta energy: -136.085 Dist. restrs. and SS energy: 3.100 (S_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: -1536.744830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.744830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.226330 (E_RNA) where: Base-Base interactions energy: -969.281 where: short stacking energy: -444.431 Base-Backbone interact. energy: -4.849 local terms energy: -568.096499 where: bonds (distance) C4'-P energy: -114.054 bonds (distance) P-C4' energy: -144.233 flat angles C4'-P-C4' energy: -121.314 flat angles P-C4'-P energy: -73.359 tors. eta vs tors. theta energy: -115.136 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1347.766035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.766035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.502197 (E_RNA) where: Base-Base interactions energy: -887.163 where: short stacking energy: -372.710 Base-Backbone interact. energy: -0.912 local terms energy: -464.427130 where: bonds (distance) C4'-P energy: -95.292 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -104.508 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -83.487 Dist. restrs. and SS energy: 4.736 (S_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: 488 Temperature: 1.350000 Total energy: -1260.581647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.581647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.866888 (E_RNA) where: Base-Base interactions energy: -801.752 where: short stacking energy: -312.736 Base-Backbone interact. energy: 2.522 local terms energy: -473.636411 where: bonds (distance) C4'-P energy: -125.688 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -96.373 flat angles P-C4'-P energy: -67.707 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 12.285 (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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2423.166671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.166671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.472777 (E_RNA) where: Base-Base interactions energy: -1677.252 where: short stacking energy: -666.453 Base-Backbone interact. energy: -7.592 local terms energy: -740.628964 where: bonds (distance) C4'-P energy: -135.605 bonds (distance) P-C4' energy: -136.435 flat angles C4'-P-C4' energy: -157.618 flat angles P-C4'-P energy: -107.622 tors. eta vs tors. theta energy: -203.350 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2367.720341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.720341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.549812 (E_RNA) where: Base-Base interactions energy: -1605.120 where: short stacking energy: -687.052 Base-Backbone interact. energy: -6.883 local terms energy: -759.547710 where: bonds (distance) C4'-P energy: -134.825 bonds (distance) P-C4' energy: -146.923 flat angles C4'-P-C4' energy: -159.625 flat angles P-C4'-P energy: -102.312 tors. eta vs tors. theta energy: -215.864 Dist. restrs. and SS energy: 3.829 (S_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: 489 Temperature: 1.000000 Total energy: -2228.348670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.348670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.808243 (E_RNA) where: Base-Base interactions energy: -1510.672 where: short stacking energy: -645.584 Base-Backbone interact. energy: -2.592 local terms energy: -723.544575 where: bonds (distance) C4'-P energy: -141.656 bonds (distance) P-C4' energy: -145.166 flat angles C4'-P-C4' energy: -145.239 flat angles P-C4'-P energy: -96.893 tors. eta vs tors. theta energy: -194.590 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: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2133.319981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.319981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.564390 (E_RNA) where: Base-Base interactions energy: -1467.429 where: short stacking energy: -641.035 Base-Backbone interact. energy: -2.406 local terms energy: -673.729765 where: bonds (distance) C4'-P energy: -137.916 bonds (distance) P-C4' energy: -129.208 flat angles C4'-P-C4' energy: -135.516 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -180.931 Dist. restrs. and SS energy: 10.244 (S_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: 489 Temperature: 1.100000 Total energy: -1958.486214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.486214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.545635 (E_RNA) where: Base-Base interactions energy: -1301.373 where: short stacking energy: -581.196 Base-Backbone interact. energy: -0.170 local terms energy: -659.002049 where: bonds (distance) C4'-P energy: -125.771 bonds (distance) P-C4' energy: -109.465 flat angles C4'-P-C4' energy: -148.773 flat angles P-C4'-P energy: -95.674 tors. eta vs tors. theta energy: -179.319 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1796.079390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.079390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.129603 (E_RNA) where: Base-Base interactions energy: -1177.045 where: short stacking energy: -513.585 Base-Backbone interact. energy: -2.956 local terms energy: -622.128648 where: bonds (distance) C4'-P energy: -123.856 bonds (distance) P-C4' energy: -132.753 flat angles C4'-P-C4' energy: -141.764 flat angles P-C4'-P energy: -83.743 tors. eta vs tors. theta energy: -140.014 Dist. restrs. and SS energy: 6.050 (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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1657.528884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.528884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.881249 (E_RNA) where: Base-Base interactions energy: -1084.649 where: short stacking energy: -458.289 Base-Backbone interact. energy: -0.343 local terms energy: -574.888910 where: bonds (distance) C4'-P energy: -111.866 bonds (distance) P-C4' energy: -138.994 flat angles C4'-P-C4' energy: -134.699 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -121.952 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: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1527.421999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.421999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.355578 (E_RNA) where: Base-Base interactions energy: -989.150 where: short stacking energy: -423.162 Base-Backbone interact. energy: -0.023 local terms energy: -546.182574 where: bonds (distance) C4'-P energy: -120.133 bonds (distance) P-C4' energy: -119.279 flat angles C4'-P-C4' energy: -130.530 flat angles P-C4'-P energy: -72.608 tors. eta vs tors. theta energy: -103.633 Dist. restrs. and SS energy: 7.934 (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: 489 Temperature: 1.300000 Total energy: -1392.285134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.285134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.011552 (E_RNA) where: Base-Base interactions energy: -944.482 where: short stacking energy: -411.935 Base-Backbone interact. energy: 3.675 local terms energy: -459.204243 where: bonds (distance) C4'-P energy: -96.471 bonds (distance) P-C4' energy: -93.282 flat angles C4'-P-C4' energy: -124.045 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -92.195 Dist. restrs. and SS energy: 7.726 (S_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: 489 Temperature: 1.350000 Total energy: -1263.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.133145 (E_RNA) where: Base-Base interactions energy: -810.410 where: short stacking energy: -339.826 Base-Backbone interact. energy: 1.676 local terms energy: -472.398737 where: bonds (distance) C4'-P energy: -108.524 bonds (distance) P-C4' energy: -107.750 flat angles C4'-P-C4' energy: -113.578 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: 17.942 (S_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: 490 Temperature: 0.900000 Total energy: -2456.767550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.767550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.085156 (E_RNA) where: Base-Base interactions energy: -1685.970 where: short stacking energy: -673.759 Base-Backbone interact. energy: -8.936 local terms energy: -764.178429 where: bonds (distance) C4'-P energy: -149.153 bonds (distance) P-C4' energy: -136.256 flat angles C4'-P-C4' energy: -158.143 flat angles P-C4'-P energy: -107.535 tors. eta vs tors. theta energy: -213.091 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2354.157767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.157767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.565761 (E_RNA) where: Base-Base interactions energy: -1605.453 where: short stacking energy: -706.776 Base-Backbone interact. energy: -6.432 local terms energy: -745.681523 where: bonds (distance) C4'-P energy: -135.066 bonds (distance) P-C4' energy: -143.723 flat angles C4'-P-C4' energy: -162.664 flat angles P-C4'-P energy: -93.467 tors. eta vs tors. theta energy: -210.762 Dist. restrs. and SS energy: 3.408 (S_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: 490 Temperature: 1.000000 Total energy: -2275.125615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.125615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.670594 (E_RNA) where: Base-Base interactions energy: -1550.412 where: short stacking energy: -667.362 Base-Backbone interact. energy: -1.826 local terms energy: -734.431788 where: bonds (distance) C4'-P energy: -121.292 bonds (distance) P-C4' energy: -140.468 flat angles C4'-P-C4' energy: -148.823 flat angles P-C4'-P energy: -106.688 tors. eta vs tors. theta energy: -217.162 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2090.628691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.628691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.066999 (E_RNA) where: Base-Base interactions energy: -1421.955 where: short stacking energy: -613.052 Base-Backbone interact. energy: -3.430 local terms energy: -675.681753 where: bonds (distance) C4'-P energy: -106.357 bonds (distance) P-C4' energy: -152.338 flat angles C4'-P-C4' energy: -158.737 flat angles P-C4'-P energy: -83.893 tors. eta vs tors. theta energy: -174.356 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: 490 Temperature: 1.100000 Total energy: -1977.153970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.153970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.304637 (E_RNA) where: Base-Base interactions energy: -1311.751 where: short stacking energy: -584.295 Base-Backbone interact. energy: -5.642 local terms energy: -661.911446 where: bonds (distance) C4'-P energy: -126.100 bonds (distance) P-C4' energy: -124.332 flat angles C4'-P-C4' energy: -144.645 flat angles P-C4'-P energy: -97.072 tors. eta vs tors. theta energy: -169.762 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: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1825.514552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.514552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.878726 (E_RNA) where: Base-Base interactions energy: -1199.834 where: short stacking energy: -528.254 Base-Backbone interact. energy: -0.457 local terms energy: -631.587824 where: bonds (distance) C4'-P energy: -104.915 bonds (distance) P-C4' energy: -133.825 flat angles C4'-P-C4' energy: -137.388 flat angles P-C4'-P energy: -96.353 tors. eta vs tors. theta energy: -159.107 Dist. restrs. and SS energy: 6.364 (S_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: 490 Temperature: 1.200000 Total energy: -1689.652304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.652304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.942005 (E_RNA) where: Base-Base interactions energy: -1146.799 where: short stacking energy: -492.308 Base-Backbone interact. energy: -0.024 local terms energy: -546.119037 where: bonds (distance) C4'-P energy: -111.219 bonds (distance) P-C4' energy: -101.122 flat angles C4'-P-C4' energy: -127.874 flat angles P-C4'-P energy: -77.456 tors. eta vs tors. theta energy: -128.448 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1606.252581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.252581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.862308 (E_RNA) where: Base-Base interactions energy: -1065.240 where: short stacking energy: -433.419 Base-Backbone interact. energy: 5.797 local terms energy: -551.419114 where: bonds (distance) C4'-P energy: -103.155 bonds (distance) P-C4' energy: -129.435 flat angles C4'-P-C4' energy: -126.015 flat angles P-C4'-P energy: -86.542 tors. eta vs tors. theta energy: -106.273 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1301.639062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.639062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.348257 (E_RNA) where: Base-Base interactions energy: -839.610 where: short stacking energy: -348.454 Base-Backbone interact. energy: -0.994 local terms energy: -471.744623 where: bonds (distance) C4'-P energy: -99.954 bonds (distance) P-C4' energy: -105.286 flat angles C4'-P-C4' energy: -113.260 flat angles P-C4'-P energy: -72.514 tors. eta vs tors. theta energy: -80.731 Dist. restrs. and SS energy: 10.709 (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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1381.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.881172 (E_RNA) where: Base-Base interactions energy: -905.835 where: short stacking energy: -401.975 Base-Backbone interact. energy: 3.740 local terms energy: -486.786360 where: bonds (distance) C4'-P energy: -103.756 bonds (distance) P-C4' energy: -115.143 flat angles C4'-P-C4' energy: -118.565 flat angles P-C4'-P energy: -66.437 tors. eta vs tors. theta energy: -82.886 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2502.306401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.306401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.400903 (E_RNA) where: Base-Base interactions energy: -1736.827 where: short stacking energy: -682.018 Base-Backbone interact. energy: -7.297 local terms energy: -761.276742 where: bonds (distance) C4'-P energy: -141.208 bonds (distance) P-C4' energy: -139.016 flat angles C4'-P-C4' energy: -151.497 flat angles P-C4'-P energy: -120.316 tors. eta vs tors. theta energy: -209.239 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: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2369.627261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.627261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.491033 (E_RNA) where: Base-Base interactions energy: -1644.860 where: short stacking energy: -699.176 Base-Backbone interact. energy: -1.273 local terms energy: -727.357123 where: bonds (distance) C4'-P energy: -116.607 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -157.872 flat angles P-C4'-P energy: -106.442 tors. eta vs tors. theta energy: -218.859 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2311.128715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.128715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.640943 (E_RNA) where: Base-Base interactions energy: -1587.666 where: short stacking energy: -651.800 Base-Backbone interact. energy: -0.144 local terms energy: -729.830427 where: bonds (distance) C4'-P energy: -127.101 bonds (distance) P-C4' energy: -141.104 flat angles C4'-P-C4' energy: -157.341 flat angles P-C4'-P energy: -89.972 tors. eta vs tors. theta energy: -214.312 Dist. restrs. and SS energy: 6.512 (S_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: 491 Temperature: 1.050000 Total energy: -2068.067487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.067487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.918569 (E_RNA) where: Base-Base interactions energy: -1402.505 where: short stacking energy: -604.145 Base-Backbone interact. energy: 0.271 local terms energy: -676.683976 where: bonds (distance) C4'-P energy: -122.139 bonds (distance) P-C4' energy: -122.753 flat angles C4'-P-C4' energy: -144.784 flat angles P-C4'-P energy: -102.891 tors. eta vs tors. theta energy: -184.117 Dist. restrs. and SS energy: 10.851 (S_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: 491 Temperature: 1.100000 Total energy: -2010.074755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.074755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.421601 (E_RNA) where: Base-Base interactions energy: -1330.556 where: short stacking energy: -584.674 Base-Backbone interact. energy: 0.056 local terms energy: -681.921587 where: bonds (distance) C4'-P energy: -121.293 bonds (distance) P-C4' energy: -128.879 flat angles C4'-P-C4' energy: -149.461 flat angles P-C4'-P energy: -95.869 tors. eta vs tors. theta energy: -186.421 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1835.409994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.409994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.677825 (E_RNA) where: Base-Base interactions energy: -1195.031 where: short stacking energy: -500.496 Base-Backbone interact. energy: -3.556 local terms energy: -640.091583 where: bonds (distance) C4'-P energy: -117.912 bonds (distance) P-C4' energy: -140.900 flat angles C4'-P-C4' energy: -134.331 flat angles P-C4'-P energy: -93.829 tors. eta vs tors. theta energy: -153.121 Dist. restrs. and SS energy: 3.268 (S_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: 491 Temperature: 1.200000 Total energy: -1628.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.033906 (E_RNA) where: Base-Base interactions energy: -1079.888 where: short stacking energy: -457.040 Base-Backbone interact. energy: -2.393 local terms energy: -552.753033 where: bonds (distance) C4'-P energy: -99.126 bonds (distance) P-C4' energy: -125.418 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -92.620 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 6.606 (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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1535.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.857158 (E_RNA) where: Base-Base interactions energy: -1027.026 where: short stacking energy: -415.708 Base-Backbone interact. energy: 4.335 local terms energy: -515.165724 where: bonds (distance) C4'-P energy: -94.227 bonds (distance) P-C4' energy: -112.098 flat angles C4'-P-C4' energy: -127.766 flat angles P-C4'-P energy: -86.695 tors. eta vs tors. theta energy: -94.379 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1293.446718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.446718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.782496 (E_RNA) where: Base-Base interactions energy: -821.606 where: short stacking energy: -369.647 Base-Backbone interact. energy: -0.624 local terms energy: -489.552941 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -113.460 flat angles C4'-P-C4' energy: -105.155 flat angles P-C4'-P energy: -71.282 tors. eta vs tors. theta energy: -85.990 Dist. restrs. and SS energy: 18.336 (S_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: 491 Temperature: 1.350000 Total energy: -1399.041695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.041695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.462562 (E_RNA) where: Base-Base interactions energy: -936.947 where: short stacking energy: -378.245 Base-Backbone interact. energy: 4.189 local terms energy: -469.704561 where: bonds (distance) C4'-P energy: -93.163 bonds (distance) P-C4' energy: -101.271 flat angles C4'-P-C4' energy: -110.771 flat angles P-C4'-P energy: -81.178 tors. eta vs tors. theta energy: -83.321 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2440.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.607977 (E_RNA) where: Base-Base interactions energy: -1682.658 where: short stacking energy: -682.881 Base-Backbone interact. energy: -8.063 local terms energy: -751.887369 where: bonds (distance) C4'-P energy: -121.055 bonds (distance) P-C4' energy: -147.622 flat angles C4'-P-C4' energy: -157.996 flat angles P-C4'-P energy: -109.640 tors. eta vs tors. theta energy: -215.575 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2363.493228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.493228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.649680 (E_RNA) where: Base-Base interactions energy: -1635.931 where: short stacking energy: -701.046 Base-Backbone interact. energy: -3.803 local terms energy: -727.915968 where: bonds (distance) C4'-P energy: -122.783 bonds (distance) P-C4' energy: -128.949 flat angles C4'-P-C4' energy: -155.941 flat angles P-C4'-P energy: -108.307 tors. eta vs tors. theta energy: -211.936 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2315.260045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.260045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.698841 (E_RNA) where: Base-Base interactions energy: -1573.989 where: short stacking energy: -654.041 Base-Backbone interact. energy: -4.241 local terms energy: -742.468593 where: bonds (distance) C4'-P energy: -123.515 bonds (distance) P-C4' energy: -149.601 flat angles C4'-P-C4' energy: -155.098 flat angles P-C4'-P energy: -96.833 tors. eta vs tors. theta energy: -217.422 Dist. restrs. and SS energy: 5.439 (S_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: 492 Temperature: 1.050000 Total energy: -2083.762719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.762719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.203347 (E_RNA) where: Base-Base interactions energy: -1381.564 where: short stacking energy: -626.396 Base-Backbone interact. energy: -3.684 local terms energy: -709.955512 where: bonds (distance) C4'-P energy: -136.661 bonds (distance) P-C4' energy: -132.450 flat angles C4'-P-C4' energy: -150.626 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -194.384 Dist. restrs. and SS energy: 11.441 (S_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: 492 Temperature: 1.100000 Total energy: -1992.610184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.610184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.855860 (E_RNA) where: Base-Base interactions energy: -1317.939 where: short stacking energy: -579.440 Base-Backbone interact. energy: 0.964 local terms energy: -677.880374 where: bonds (distance) C4'-P energy: -126.673 bonds (distance) P-C4' energy: -132.799 flat angles C4'-P-C4' energy: -141.924 flat angles P-C4'-P energy: -99.668 tors. eta vs tors. theta energy: -176.816 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1803.951923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.951923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.593147 (E_RNA) where: Base-Base interactions energy: -1193.501 where: short stacking energy: -537.290 Base-Backbone interact. energy: -2.726 local terms energy: -614.365494 where: bonds (distance) C4'-P energy: -114.803 bonds (distance) P-C4' energy: -106.501 flat angles C4'-P-C4' energy: -127.848 flat angles P-C4'-P energy: -95.898 tors. eta vs tors. theta energy: -169.316 Dist. restrs. and SS energy: 6.641 (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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1635.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.623903 (E_RNA) where: Base-Base interactions energy: -1075.841 where: short stacking energy: -431.949 Base-Backbone interact. energy: -3.074 local terms energy: -564.708744 where: bonds (distance) C4'-P energy: -127.998 bonds (distance) P-C4' energy: -124.881 flat angles C4'-P-C4' energy: -124.709 flat angles P-C4'-P energy: -70.362 tors. eta vs tors. theta energy: -116.760 Dist. restrs. and SS energy: 8.312 (S_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: -1527.516787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.516787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.980717 (E_RNA) where: Base-Base interactions energy: -1029.152 where: short stacking energy: -418.482 Base-Backbone interact. energy: -0.904 local terms energy: -503.924496 where: bonds (distance) C4'-P energy: -123.684 bonds (distance) P-C4' energy: -85.121 flat angles C4'-P-C4' energy: -124.459 flat angles P-C4'-P energy: -63.932 tors. eta vs tors. theta energy: -106.729 Dist. restrs. and SS energy: 6.464 (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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1436.828479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.828479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.519135 (E_RNA) where: Base-Base interactions energy: -909.087 where: short stacking energy: -377.632 Base-Backbone interact. energy: -3.574 local terms energy: -533.857147 where: bonds (distance) C4'-P energy: -114.498 bonds (distance) P-C4' energy: -111.683 flat angles C4'-P-C4' energy: -127.295 flat angles P-C4'-P energy: -82.448 tors. eta vs tors. theta energy: -97.933 Dist. restrs. and SS energy: 9.691 (S_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: -1212.090547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.090547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.308761 (E_RNA) where: Base-Base interactions energy: -801.606 where: short stacking energy: -345.144 Base-Backbone interact. energy: -1.401 local terms energy: -422.302456 where: bonds (distance) C4'-P energy: -95.472 bonds (distance) P-C4' energy: -101.643 flat angles C4'-P-C4' energy: -101.570 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 13.218 (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: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2466.433310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.433310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.876065 (E_RNA) where: Base-Base interactions energy: -1710.508 where: short stacking energy: -674.761 Base-Backbone interact. energy: -7.732 local terms energy: -750.636426 where: bonds (distance) C4'-P energy: -140.620 bonds (distance) P-C4' energy: -133.294 flat angles C4'-P-C4' energy: -162.608 flat angles P-C4'-P energy: -98.250 tors. eta vs tors. theta energy: -215.864 Dist. restrs. and SS energy: 2.443 (S_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: 493 Temperature: 0.950000 Total energy: -2399.525121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.525121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.931109 (E_RNA) where: Base-Base interactions energy: -1642.384 where: short stacking energy: -685.383 Base-Backbone interact. energy: -6.527 local terms energy: -755.019723 where: bonds (distance) C4'-P energy: -147.342 bonds (distance) P-C4' energy: -135.838 flat angles C4'-P-C4' energy: -148.918 flat angles P-C4'-P energy: -108.736 tors. eta vs tors. theta energy: -214.186 Dist. restrs. and SS energy: 4.406 (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: 493 Temperature: 1.000000 Total energy: -2277.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.359251 (E_RNA) where: Base-Base interactions energy: -1561.646 where: short stacking energy: -658.774 Base-Backbone interact. energy: -4.223 local terms energy: -720.490338 where: bonds (distance) C4'-P energy: -125.893 bonds (distance) P-C4' energy: -132.876 flat angles C4'-P-C4' energy: -157.888 flat angles P-C4'-P energy: -88.410 tors. eta vs tors. theta energy: -215.424 Dist. restrs. and SS energy: 8.803 (S_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: 493 Temperature: 1.050000 Total energy: -2085.752496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.752496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.374052 (E_RNA) where: Base-Base interactions energy: -1421.794 where: short stacking energy: -620.277 Base-Backbone interact. energy: -0.839 local terms energy: -672.741140 where: bonds (distance) C4'-P energy: -134.961 bonds (distance) P-C4' energy: -124.129 flat angles C4'-P-C4' energy: -140.900 flat angles P-C4'-P energy: -90.114 tors. eta vs tors. theta energy: -182.637 Dist. restrs. and SS energy: 9.622 (S_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: 493 Temperature: 1.100000 Total energy: -1962.119480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.119480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.370525 (E_RNA) where: Base-Base interactions energy: -1315.791 where: short stacking energy: -568.539 Base-Backbone interact. energy: -3.244 local terms energy: -645.335754 where: bonds (distance) C4'-P energy: -124.471 bonds (distance) P-C4' energy: -127.446 flat angles C4'-P-C4' energy: -136.301 flat angles P-C4'-P energy: -85.589 tors. eta vs tors. theta energy: -171.528 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: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1814.505095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.505095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.462383 (E_RNA) where: Base-Base interactions energy: -1194.999 where: short stacking energy: -532.958 Base-Backbone interact. energy: 2.573 local terms energy: -626.037018 where: bonds (distance) C4'-P energy: -115.448 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -122.168 flat angles P-C4'-P energy: -90.123 tors. eta vs tors. theta energy: -166.496 Dist. restrs. and SS energy: 3.957 (S_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: 493 Temperature: 1.200000 Total energy: -1681.776231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.776231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.391048 (E_RNA) where: Base-Base interactions energy: -1106.204 where: short stacking energy: -453.870 Base-Backbone interact. energy: 3.829 local terms energy: -590.015493 where: bonds (distance) C4'-P energy: -114.048 bonds (distance) P-C4' energy: -116.280 flat angles C4'-P-C4' energy: -130.176 flat angles P-C4'-P energy: -104.284 tors. eta vs tors. theta energy: -125.228 Dist. restrs. and SS energy: 10.615 (S_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: 493 Temperature: 1.250000 Total energy: -1479.193251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.193251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.580188 (E_RNA) where: Base-Base interactions energy: -973.114 where: short stacking energy: -399.814 Base-Backbone interact. energy: -1.640 local terms energy: -507.826615 where: bonds (distance) C4'-P energy: -106.703 bonds (distance) P-C4' energy: -120.150 flat angles C4'-P-C4' energy: -116.643 flat angles P-C4'-P energy: -73.168 tors. eta vs tors. theta energy: -91.162 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1480.486042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.486042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.039235 (E_RNA) where: Base-Base interactions energy: -1000.477 where: short stacking energy: -416.572 Base-Backbone interact. energy: 0.327 local terms energy: -483.889127 where: bonds (distance) C4'-P energy: -92.306 bonds (distance) P-C4' energy: -109.519 flat angles C4'-P-C4' energy: -114.101 flat angles P-C4'-P energy: -69.876 tors. eta vs tors. theta energy: -98.087 Dist. restrs. and SS energy: 3.553 (S_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: -1261.269589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.269589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.931917 (E_RNA) where: Base-Base interactions energy: -799.766 where: short stacking energy: -342.850 Base-Backbone interact. energy: 4.582 local terms energy: -476.747886 where: bonds (distance) C4'-P energy: -109.504 bonds (distance) P-C4' energy: -117.940 flat angles C4'-P-C4' energy: -116.282 flat angles P-C4'-P energy: -66.522 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 10.662 (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: 494 Temperature: 0.900000 Total energy: -2449.523335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.523335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.430433 (E_RNA) where: Base-Base interactions energy: -1697.959 where: short stacking energy: -704.771 Base-Backbone interact. energy: -5.247 local terms energy: -750.223543 where: bonds (distance) C4'-P energy: -132.931 bonds (distance) P-C4' energy: -128.123 flat angles C4'-P-C4' energy: -155.953 flat angles P-C4'-P energy: -115.721 tors. eta vs tors. theta energy: -217.496 Dist. restrs. and SS energy: 3.907 (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: 494 Temperature: 0.950000 Total energy: -2376.688552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.688552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.391772 (E_RNA) where: Base-Base interactions energy: -1677.465 where: short stacking energy: -673.587 Base-Backbone interact. energy: -5.224 local terms energy: -697.702979 where: bonds (distance) C4'-P energy: -120.984 bonds (distance) P-C4' energy: -131.305 flat angles C4'-P-C4' energy: -148.535 flat angles P-C4'-P energy: -93.505 tors. eta vs tors. theta energy: -203.374 Dist. restrs. and SS energy: 3.703 (S_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: 494 Temperature: 1.000000 Total energy: -2258.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.477725 (E_RNA) where: Base-Base interactions energy: -1536.581 where: short stacking energy: -668.275 Base-Backbone interact. energy: 1.295 local terms energy: -730.192261 where: bonds (distance) C4'-P energy: -129.833 bonds (distance) P-C4' energy: -139.724 flat angles C4'-P-C4' energy: -149.791 flat angles P-C4'-P energy: -100.148 tors. eta vs tors. theta energy: -210.697 Dist. restrs. and SS energy: 6.583 (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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2086.382401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.382401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.689858 (E_RNA) where: Base-Base interactions energy: -1429.568 where: short stacking energy: -588.710 Base-Backbone interact. energy: -4.151 local terms energy: -661.971139 where: bonds (distance) C4'-P energy: -134.111 bonds (distance) P-C4' energy: -116.902 flat angles C4'-P-C4' energy: -134.222 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -182.821 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1926.340718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.340718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.041369 (E_RNA) where: Base-Base interactions energy: -1305.113 where: short stacking energy: -561.557 Base-Backbone interact. energy: -1.314 local terms energy: -621.614314 where: bonds (distance) C4'-P energy: -120.590 bonds (distance) P-C4' energy: -123.554 flat angles C4'-P-C4' energy: -144.914 flat angles P-C4'-P energy: -70.950 tors. eta vs tors. theta energy: -161.606 Dist. restrs. and SS energy: 1.701 (S_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: 494 Temperature: 1.150000 Total energy: -1826.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.948752 (E_RNA) where: Base-Base interactions energy: -1209.927 where: short stacking energy: -532.196 Base-Backbone interact. energy: 0.782 local terms energy: -620.803466 where: bonds (distance) C4'-P energy: -129.043 bonds (distance) P-C4' energy: -119.843 flat angles C4'-P-C4' energy: -137.973 flat angles P-C4'-P energy: -77.512 tors. eta vs tors. theta energy: -156.432 Dist. restrs. and SS energy: 3.074 (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: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1693.363201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.363201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.788137 (E_RNA) where: Base-Base interactions energy: -1130.418 where: short stacking energy: -483.065 Base-Backbone interact. energy: -0.977 local terms energy: -569.392948 where: bonds (distance) C4'-P energy: -109.725 bonds (distance) P-C4' energy: -126.049 flat angles C4'-P-C4' energy: -117.425 flat angles P-C4'-P energy: -89.071 tors. eta vs tors. theta energy: -127.124 Dist. restrs. and SS energy: 7.425 (S_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: 494 Temperature: 1.250000 Total energy: -1493.022090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.022090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.169542 (E_RNA) where: Base-Base interactions energy: -988.365 where: short stacking energy: -417.114 Base-Backbone interact. energy: 1.576 local terms energy: -513.380956 where: bonds (distance) C4'-P energy: -130.306 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -104.163 flat angles P-C4'-P energy: -67.150 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: 7.147 (S_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: 494 Temperature: 1.300000 Total energy: -1506.833991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.833991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.837169 (E_RNA) where: Base-Base interactions energy: -978.778 where: short stacking energy: -421.760 Base-Backbone interact. energy: -1.551 local terms energy: -530.508225 where: bonds (distance) C4'-P energy: -111.657 bonds (distance) P-C4' energy: -121.140 flat angles C4'-P-C4' energy: -116.120 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -124.735 Dist. restrs. and SS energy: 4.003 (S_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: -1272.787615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.787615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.655555 (E_RNA) where: Base-Base interactions energy: -837.660 where: short stacking energy: -329.851 Base-Backbone interact. energy: 3.869 local terms energy: -450.864886 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -95.621 flat angles C4'-P-C4' energy: -110.605 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: 11.868 (S_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: -2434.442769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.442769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.333477 (E_RNA) where: Base-Base interactions energy: -1659.267 where: short stacking energy: -686.828 Base-Backbone interact. energy: -4.740 local terms energy: -774.326162 where: bonds (distance) C4'-P energy: -145.075 bonds (distance) P-C4' energy: -150.254 flat angles C4'-P-C4' energy: -157.579 flat angles P-C4'-P energy: -107.049 tors. eta vs tors. theta energy: -214.370 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2360.680147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.680147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.017418 (E_RNA) where: Base-Base interactions energy: -1637.461 where: short stacking energy: -656.642 Base-Backbone interact. energy: -11.563 local terms energy: -715.992555 where: bonds (distance) C4'-P energy: -135.574 bonds (distance) P-C4' energy: -145.777 flat angles C4'-P-C4' energy: -138.776 flat angles P-C4'-P energy: -97.606 tors. eta vs tors. theta energy: -198.259 Dist. restrs. and SS energy: 4.337 (S_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: 495 Temperature: 1.000000 Total energy: -2320.580950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.877022 (E_RNA) where: Base-Base interactions energy: -1618.105 where: short stacking energy: -655.781 Base-Backbone interact. energy: 3.021 local terms energy: -710.792851 where: bonds (distance) C4'-P energy: -127.235 bonds (distance) P-C4' energy: -135.708 flat angles C4'-P-C4' energy: -148.180 flat angles P-C4'-P energy: -97.793 tors. eta vs tors. theta energy: -201.876 Dist. restrs. and SS energy: 5.296 (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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2137.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.531432 (E_RNA) where: Base-Base interactions energy: -1482.119 where: short stacking energy: -617.712 Base-Backbone interact. energy: -2.450 local terms energy: -663.962322 where: bonds (distance) C4'-P energy: -119.448 bonds (distance) P-C4' energy: -123.483 flat angles C4'-P-C4' energy: -144.375 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -193.933 Dist. restrs. and SS energy: 10.734 (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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2011.430080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.430080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.707077 (E_RNA) where: Base-Base interactions energy: -1372.938 where: short stacking energy: -579.817 Base-Backbone interact. energy: -1.024 local terms energy: -639.744238 where: bonds (distance) C4'-P energy: -110.899 bonds (distance) P-C4' energy: -131.356 flat angles C4'-P-C4' energy: -147.558 flat angles P-C4'-P energy: -80.462 tors. eta vs tors. theta energy: -169.469 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1798.981355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.981355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.951651 (E_RNA) where: Base-Base interactions energy: -1219.617 where: short stacking energy: -498.277 Base-Backbone interact. energy: -0.219 local terms energy: -585.115558 where: bonds (distance) C4'-P energy: -103.216 bonds (distance) P-C4' energy: -115.886 flat angles C4'-P-C4' energy: -134.021 flat angles P-C4'-P energy: -89.317 tors. eta vs tors. theta energy: -142.676 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: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1702.670488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.670488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.260336 (E_RNA) where: Base-Base interactions energy: -1136.189 where: short stacking energy: -477.705 Base-Backbone interact. energy: -3.211 local terms energy: -569.860050 where: bonds (distance) C4'-P energy: -105.024 bonds (distance) P-C4' energy: -133.148 flat angles C4'-P-C4' energy: -128.313 flat angles P-C4'-P energy: -78.171 tors. eta vs tors. theta energy: -125.204 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1586.935384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.935384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.010196 (E_RNA) where: Base-Base interactions energy: -1047.203 where: short stacking energy: -454.800 Base-Backbone interact. energy: 6.024 local terms energy: -548.831434 where: bonds (distance) C4'-P energy: -119.445 bonds (distance) P-C4' energy: -111.346 flat angles C4'-P-C4' energy: -123.554 flat angles P-C4'-P energy: -74.297 tors. eta vs tors. theta energy: -120.189 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: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1461.146350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.146350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.246735 (E_RNA) where: Base-Base interactions energy: -947.200 where: short stacking energy: -402.771 Base-Backbone interact. energy: 5.331 local terms energy: -522.378219 where: bonds (distance) C4'-P energy: -100.632 bonds (distance) P-C4' energy: -114.664 flat angles C4'-P-C4' energy: -127.224 flat angles P-C4'-P energy: -73.713 tors. eta vs tors. theta energy: -106.145 Dist. restrs. and SS energy: 3.100 (S_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: -1272.403998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.403998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.870837 (E_RNA) where: Base-Base interactions energy: -838.896 where: short stacking energy: -362.416 Base-Backbone interact. energy: 2.189 local terms energy: -445.164476 where: bonds (distance) C4'-P energy: -103.435 bonds (distance) P-C4' energy: -110.490 flat angles C4'-P-C4' energy: -102.062 flat angles P-C4'-P energy: -66.094 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 9.467 (S_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: -2417.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.347767 (E_RNA) where: Base-Base interactions energy: -1667.591 where: short stacking energy: -694.641 Base-Backbone interact. energy: -3.807 local terms energy: -749.950583 where: bonds (distance) C4'-P energy: -126.159 bonds (distance) P-C4' energy: -139.347 flat angles C4'-P-C4' energy: -165.649 flat angles P-C4'-P energy: -102.511 tors. eta vs tors. theta energy: -216.284 Dist. restrs. and SS energy: 3.501 (S_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: 496 Temperature: 0.950000 Total energy: -2381.817066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.817066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.245965 (E_RNA) where: Base-Base interactions energy: -1617.679 where: short stacking energy: -669.625 Base-Backbone interact. energy: -8.749 local terms energy: -758.818205 where: bonds (distance) C4'-P energy: -141.554 bonds (distance) P-C4' energy: -149.281 flat angles C4'-P-C4' energy: -154.111 flat angles P-C4'-P energy: -102.000 tors. eta vs tors. theta energy: -211.872 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2330.686029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.686029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.533837 (E_RNA) where: Base-Base interactions energy: -1600.220 where: short stacking energy: -675.613 Base-Backbone interact. energy: -3.059 local terms energy: -732.254914 where: bonds (distance) C4'-P energy: -119.188 bonds (distance) P-C4' energy: -131.343 flat angles C4'-P-C4' energy: -157.941 flat angles P-C4'-P energy: -107.668 tors. eta vs tors. theta energy: -216.115 Dist. restrs. and SS energy: 4.848 (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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2111.889640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.889640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.622100 (E_RNA) where: Base-Base interactions energy: -1423.581 where: short stacking energy: -627.815 Base-Backbone interact. energy: -3.656 local terms energy: -694.385053 where: bonds (distance) C4'-P energy: -134.478 bonds (distance) P-C4' energy: -122.950 flat angles C4'-P-C4' energy: -149.670 flat angles P-C4'-P energy: -103.734 tors. eta vs tors. theta energy: -183.552 Dist. restrs. and SS energy: 9.732 (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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1994.911795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.911795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.316275 (E_RNA) where: Base-Base interactions energy: -1329.120 where: short stacking energy: -591.489 Base-Backbone interact. energy: 1.646 local terms energy: -669.842474 where: bonds (distance) C4'-P energy: -126.878 bonds (distance) P-C4' energy: -128.429 flat angles C4'-P-C4' energy: -134.031 flat angles P-C4'-P energy: -104.894 tors. eta vs tors. theta energy: -175.609 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1830.134504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.134504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.599741 (E_RNA) where: Base-Base interactions energy: -1218.150 where: short stacking energy: -518.600 Base-Backbone interact. energy: -0.642 local terms energy: -616.807994 where: bonds (distance) C4'-P energy: -120.467 bonds (distance) P-C4' energy: -126.642 flat angles C4'-P-C4' energy: -136.827 flat angles P-C4'-P energy: -83.419 tors. eta vs tors. theta energy: -149.454 Dist. restrs. and SS energy: 5.465 (S_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: 496 Temperature: 1.200000 Total energy: -1667.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.980682 (E_RNA) where: Base-Base interactions energy: -1102.434 where: short stacking energy: -475.160 Base-Backbone interact. energy: -2.210 local terms energy: -569.336671 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -119.489 flat angles C4'-P-C4' energy: -121.282 flat angles P-C4'-P energy: -78.349 tors. eta vs tors. theta energy: -140.212 Dist. restrs. and SS energy: 6.540 (S_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: 496 Temperature: 1.250000 Total energy: -1512.827373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.827373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.206670 (E_RNA) where: Base-Base interactions energy: -994.139 where: short stacking energy: -422.128 Base-Backbone interact. energy: -0.129 local terms energy: -526.938749 where: bonds (distance) C4'-P energy: -96.001 bonds (distance) P-C4' energy: -138.362 flat angles C4'-P-C4' energy: -123.845 flat angles P-C4'-P energy: -73.544 tors. eta vs tors. theta energy: -95.187 Dist. restrs. and SS energy: 8.379 (S_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: 496 Temperature: 1.300000 Total energy: -1419.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.016948 (E_RNA) where: Base-Base interactions energy: -905.499 where: short stacking energy: -379.328 Base-Backbone interact. energy: -2.381 local terms energy: -519.136484 where: bonds (distance) C4'-P energy: -113.910 bonds (distance) P-C4' energy: -122.870 flat angles C4'-P-C4' energy: -108.752 flat angles P-C4'-P energy: -70.586 tors. eta vs tors. theta energy: -103.017 Dist. restrs. and SS energy: 7.176 (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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1231.805572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.805572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.352135 (E_RNA) where: Base-Base interactions energy: -799.475 where: short stacking energy: -349.084 Base-Backbone interact. energy: 3.401 local terms energy: -452.277977 where: bonds (distance) C4'-P energy: -99.099 bonds (distance) P-C4' energy: -113.020 flat angles C4'-P-C4' energy: -120.449 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: 16.547 (S_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: -2433.728346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.728346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.076977 (E_RNA) where: Base-Base interactions energy: -1684.271 where: short stacking energy: -715.036 Base-Backbone interact. energy: -4.715 local terms energy: -748.090505 where: bonds (distance) C4'-P energy: -139.996 bonds (distance) P-C4' energy: -131.638 flat angles C4'-P-C4' energy: -152.553 flat angles P-C4'-P energy: -114.863 tors. eta vs tors. theta energy: -209.040 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2348.383416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.383416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.695387 (E_RNA) where: Base-Base interactions energy: -1601.651 where: short stacking energy: -675.464 Base-Backbone interact. energy: -9.477 local terms energy: -740.566894 where: bonds (distance) C4'-P energy: -123.973 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -161.380 flat angles P-C4'-P energy: -107.897 tors. eta vs tors. theta energy: -224.244 Dist. restrs. and SS energy: 3.312 (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: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2304.104964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.104964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.967214 (E_RNA) where: Base-Base interactions energy: -1577.016 where: short stacking energy: -652.835 Base-Backbone interact. energy: -2.230 local terms energy: -731.721645 where: bonds (distance) C4'-P energy: -130.380 bonds (distance) P-C4' energy: -126.216 flat angles C4'-P-C4' energy: -143.268 flat angles P-C4'-P energy: -115.946 tors. eta vs tors. theta energy: -215.912 Dist. restrs. and SS energy: 6.862 (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: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2107.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.457602 (E_RNA) where: Base-Base interactions energy: -1416.899 where: short stacking energy: -610.869 Base-Backbone interact. energy: -1.964 local terms energy: -696.594431 where: bonds (distance) C4'-P energy: -121.608 bonds (distance) P-C4' energy: -125.634 flat angles C4'-P-C4' energy: -162.117 flat angles P-C4'-P energy: -95.067 tors. eta vs tors. theta energy: -192.168 Dist. restrs. and SS energy: 8.028 (S_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: 497 Temperature: 1.100000 Total energy: -2000.703952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.703952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.803493 (E_RNA) where: Base-Base interactions energy: -1354.400 where: short stacking energy: -597.866 Base-Backbone interact. energy: 4.414 local terms energy: -653.818016 where: bonds (distance) C4'-P energy: -122.815 bonds (distance) P-C4' energy: -130.913 flat angles C4'-P-C4' energy: -133.829 flat angles P-C4'-P energy: -98.501 tors. eta vs tors. theta energy: -167.760 Dist. restrs. and SS energy: 3.100 (S_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: 497 Temperature: 1.150000 Total energy: -1839.997215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.997215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.583726 (E_RNA) where: Base-Base interactions energy: -1230.776 where: short stacking energy: -520.667 Base-Backbone interact. energy: -0.263 local terms energy: -612.545195 where: bonds (distance) C4'-P energy: -106.749 bonds (distance) P-C4' energy: -118.138 flat angles C4'-P-C4' energy: -136.024 flat angles P-C4'-P energy: -82.860 tors. eta vs tors. theta energy: -168.774 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1657.308511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.308511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.310300 (E_RNA) where: Base-Base interactions energy: -1063.998 where: short stacking energy: -452.768 Base-Backbone interact. energy: 5.020 local terms energy: -604.332618 where: bonds (distance) C4'-P energy: -127.042 bonds (distance) P-C4' energy: -124.167 flat angles C4'-P-C4' energy: -129.630 flat angles P-C4'-P energy: -87.819 tors. eta vs tors. theta energy: -135.675 Dist. restrs. and SS energy: 6.002 (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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1480.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.212803 (E_RNA) where: Base-Base interactions energy: -960.444 where: short stacking energy: -411.137 Base-Backbone interact. energy: -1.275 local terms energy: -523.493626 where: bonds (distance) C4'-P energy: -104.503 bonds (distance) P-C4' energy: -110.602 flat angles C4'-P-C4' energy: -140.897 flat angles P-C4'-P energy: -62.444 tors. eta vs tors. theta energy: -105.047 Dist. restrs. and SS energy: 5.139 (S_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: 497 Temperature: 1.300000 Total energy: -1462.356996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.356996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.419707 (E_RNA) where: Base-Base interactions energy: -954.588 where: short stacking energy: -401.996 Base-Backbone interact. energy: -2.446 local terms energy: -512.386503 where: bonds (distance) C4'-P energy: -96.853 bonds (distance) P-C4' energy: -113.076 flat angles C4'-P-C4' energy: -110.173 flat angles P-C4'-P energy: -82.918 tors. eta vs tors. theta energy: -109.366 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1317.126408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.126408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.520949 (E_RNA) where: Base-Base interactions energy: -819.159 where: short stacking energy: -381.318 Base-Backbone interact. energy: -0.818 local terms energy: -509.543788 where: bonds (distance) C4'-P energy: -117.568 bonds (distance) P-C4' energy: -112.646 flat angles C4'-P-C4' energy: -105.337 flat angles P-C4'-P energy: -77.018 tors. eta vs tors. theta energy: -96.975 Dist. restrs. and SS energy: 12.395 (S_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: -2412.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.049147 (E_RNA) where: Base-Base interactions energy: -1657.109 where: short stacking energy: -690.155 Base-Backbone interact. energy: 1.654 local terms energy: -760.594667 where: bonds (distance) C4'-P energy: -139.737 bonds (distance) P-C4' energy: -148.363 flat angles C4'-P-C4' energy: -160.774 flat angles P-C4'-P energy: -101.920 tors. eta vs tors. theta energy: -209.800 Dist. restrs. and SS energy: 3.963 (S_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: 498 Temperature: 0.950000 Total energy: -2365.671364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.934004 (E_RNA) where: Base-Base interactions energy: -1646.830 where: short stacking energy: -639.959 Base-Backbone interact. energy: -6.501 local terms energy: -714.603113 where: bonds (distance) C4'-P energy: -131.480 bonds (distance) P-C4' energy: -136.479 flat angles C4'-P-C4' energy: -151.189 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -205.984 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2319.392658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.392658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.179253 (E_RNA) where: Base-Base interactions energy: -1553.989 where: short stacking energy: -664.901 Base-Backbone interact. energy: -4.161 local terms energy: -767.029309 where: bonds (distance) C4'-P energy: -129.888 bonds (distance) P-C4' energy: -139.756 flat angles C4'-P-C4' energy: -162.554 flat angles P-C4'-P energy: -113.414 tors. eta vs tors. theta energy: -221.417 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2108.818268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.818268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.313001 (E_RNA) where: Base-Base interactions energy: -1431.097 where: short stacking energy: -623.206 Base-Backbone interact. energy: -0.726 local terms energy: -687.490488 where: bonds (distance) C4'-P energy: -118.176 bonds (distance) P-C4' energy: -128.522 flat angles C4'-P-C4' energy: -147.949 flat angles P-C4'-P energy: -106.453 tors. eta vs tors. theta energy: -186.391 Dist. restrs. and SS energy: 10.495 (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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1979.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.899039 (E_RNA) where: Base-Base interactions energy: -1337.256 where: short stacking energy: -572.368 Base-Backbone interact. energy: 0.044 local terms energy: -642.687147 where: bonds (distance) C4'-P energy: -110.695 bonds (distance) P-C4' energy: -141.763 flat angles C4'-P-C4' energy: -138.164 flat angles P-C4'-P energy: -84.603 tors. eta vs tors. theta energy: -167.464 Dist. restrs. and SS energy: 0.814 (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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1881.274174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.274174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.197896 (E_RNA) where: Base-Base interactions energy: -1244.295 where: short stacking energy: -525.118 Base-Backbone interact. energy: -2.909 local terms energy: -638.993671 where: bonds (distance) C4'-P energy: -128.570 bonds (distance) P-C4' energy: -126.449 flat angles C4'-P-C4' energy: -139.590 flat angles P-C4'-P energy: -85.565 tors. eta vs tors. theta energy: -158.820 Dist. restrs. and SS energy: 4.924 (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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1614.298788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.298788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.981942 (E_RNA) where: Base-Base interactions energy: -1052.823 where: short stacking energy: -429.694 Base-Backbone interact. energy: -2.488 local terms energy: -563.670878 where: bonds (distance) C4'-P energy: -113.759 bonds (distance) P-C4' energy: -134.662 flat angles C4'-P-C4' energy: -135.208 flat angles P-C4'-P energy: -71.837 tors. eta vs tors. theta energy: -108.204 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: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1426.912513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.912513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.697473 (E_RNA) where: Base-Base interactions energy: -917.639 where: short stacking energy: -378.558 Base-Backbone interact. energy: 1.152 local terms energy: -514.209932 where: bonds (distance) C4'-P energy: -114.580 bonds (distance) P-C4' energy: -118.405 flat angles C4'-P-C4' energy: -124.450 flat angles P-C4'-P energy: -74.834 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: 3.785 (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: 498 Temperature: 1.300000 Total energy: -1510.034047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.034047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.564449 (E_RNA) where: Base-Base interactions energy: -1007.471 where: short stacking energy: -418.309 Base-Backbone interact. energy: 7.177 local terms energy: -516.270833 where: bonds (distance) C4'-P energy: -108.021 bonds (distance) P-C4' energy: -117.534 flat angles C4'-P-C4' energy: -104.447 flat angles P-C4'-P energy: -83.544 tors. eta vs tors. theta energy: -102.724 Dist. restrs. and SS energy: 6.530 (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: 498 Temperature: 1.350000 Total energy: -1287.593180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.593180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.186958 (E_RNA) where: Base-Base interactions energy: -844.062 where: short stacking energy: -344.110 Base-Backbone interact. energy: 1.449 local terms energy: -450.574178 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -93.641 flat angles C4'-P-C4' energy: -107.572 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -78.722 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: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2401.192422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.192422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.712420 (E_RNA) where: Base-Base interactions energy: -1656.785 where: short stacking energy: -706.126 Base-Backbone interact. energy: -6.484 local terms energy: -741.443558 where: bonds (distance) C4'-P energy: -137.151 bonds (distance) P-C4' energy: -126.325 flat angles C4'-P-C4' energy: -162.092 flat angles P-C4'-P energy: -101.428 tors. eta vs tors. theta energy: -214.448 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: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2354.465149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.465149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.991261 (E_RNA) where: Base-Base interactions energy: -1640.754 where: short stacking energy: -655.777 Base-Backbone interact. energy: -3.656 local terms energy: -713.581777 where: bonds (distance) C4'-P energy: -135.467 bonds (distance) P-C4' energy: -132.657 flat angles C4'-P-C4' energy: -141.869 flat angles P-C4'-P energy: -95.503 tors. eta vs tors. theta energy: -208.087 Dist. restrs. and SS energy: 3.526 (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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2325.369164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.369164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.276894 (E_RNA) where: Base-Base interactions energy: -1621.202 where: short stacking energy: -693.977 Base-Backbone interact. energy: -2.887 local terms energy: -706.187993 where: bonds (distance) C4'-P energy: -112.559 bonds (distance) P-C4' energy: -139.226 flat angles C4'-P-C4' energy: -140.529 flat angles P-C4'-P energy: -83.361 tors. eta vs tors. theta energy: -230.513 Dist. restrs. and SS energy: 4.908 (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: 499 Temperature: 1.050000 Total energy: -2056.832627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.832627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.403557 (E_RNA) where: Base-Base interactions energy: -1389.902 where: short stacking energy: -589.248 Base-Backbone interact. energy: -4.438 local terms energy: -671.064263 where: bonds (distance) C4'-P energy: -123.265 bonds (distance) P-C4' energy: -122.299 flat angles C4'-P-C4' energy: -160.060 flat angles P-C4'-P energy: -91.244 tors. eta vs tors. theta energy: -174.196 Dist. restrs. and SS energy: 8.571 (S_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: 499 Temperature: 1.100000 Total energy: -2006.764676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.764676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.147887 (E_RNA) where: Base-Base interactions energy: -1364.966 where: short stacking energy: -589.759 Base-Backbone interact. energy: -3.219 local terms energy: -640.962689 where: bonds (distance) C4'-P energy: -125.581 bonds (distance) P-C4' energy: -111.450 flat angles C4'-P-C4' energy: -125.905 flat angles P-C4'-P energy: -94.702 tors. eta vs tors. theta energy: -183.324 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1887.980421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.980421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.358770 (E_RNA) where: Base-Base interactions energy: -1263.960 where: short stacking energy: -508.871 Base-Backbone interact. energy: -4.074 local terms energy: -623.325273 where: bonds (distance) C4'-P energy: -109.939 bonds (distance) P-C4' energy: -130.210 flat angles C4'-P-C4' energy: -150.194 flat angles P-C4'-P energy: -86.543 tors. eta vs tors. theta energy: -146.439 Dist. restrs. and SS energy: 3.378 (S_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: 499 Temperature: 1.200000 Total energy: -1626.987145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.987145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.733993 (E_RNA) where: Base-Base interactions energy: -1091.356 where: short stacking energy: -465.992 Base-Backbone interact. energy: 2.218 local terms energy: -542.596021 where: bonds (distance) C4'-P energy: -118.420 bonds (distance) P-C4' energy: -93.276 flat angles C4'-P-C4' energy: -142.587 flat angles P-C4'-P energy: -72.455 tors. eta vs tors. theta energy: -115.859 Dist. restrs. and SS energy: 4.747 (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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1600.054654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.054654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.647367 (E_RNA) where: Base-Base interactions energy: -1069.891 where: short stacking energy: -486.236 Base-Backbone interact. energy: 7.397 local terms energy: -540.153513 where: bonds (distance) C4'-P energy: -110.366 bonds (distance) P-C4' energy: -103.954 flat angles C4'-P-C4' energy: -123.635 flat angles P-C4'-P energy: -77.235 tors. eta vs tors. theta energy: -124.963 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: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1416.096512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.096512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.196260 (E_RNA) where: Base-Base interactions energy: -909.160 where: short stacking energy: -393.901 Base-Backbone interact. energy: -1.184 local terms energy: -514.852603 where: bonds (distance) C4'-P energy: -111.291 bonds (distance) P-C4' energy: -112.761 flat angles C4'-P-C4' energy: -106.346 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -104.135 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1374.696249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.696249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.921212 (E_RNA) where: Base-Base interactions energy: -876.212 where: short stacking energy: -355.107 Base-Backbone interact. energy: -6.572 local terms energy: -495.137486 where: bonds (distance) C4'-P energy: -128.048 bonds (distance) P-C4' energy: -95.151 flat angles C4'-P-C4' energy: -122.810 flat angles P-C4'-P energy: -62.415 tors. eta vs tors. theta energy: -86.714 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: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2430.154919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.154919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.259936 (E_RNA) where: Base-Base interactions energy: -1675.412 where: short stacking energy: -680.950 Base-Backbone interact. energy: -11.760 local terms energy: -745.087693 where: bonds (distance) C4'-P energy: -130.883 bonds (distance) P-C4' energy: -143.362 flat angles C4'-P-C4' energy: -157.543 flat angles P-C4'-P energy: -108.150 tors. eta vs tors. theta energy: -205.150 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2344.611838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.611838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.085570 (E_RNA) where: Base-Base interactions energy: -1602.500 where: short stacking energy: -696.378 Base-Backbone interact. energy: -8.050 local terms energy: -737.536308 where: bonds (distance) C4'-P energy: -126.064 bonds (distance) P-C4' energy: -127.673 flat angles C4'-P-C4' energy: -166.029 flat angles P-C4'-P energy: -105.143 tors. eta vs tors. theta energy: -212.627 Dist. restrs. and SS energy: 3.474 (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: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2325.725712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.725712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.943120 (E_RNA) where: Base-Base interactions energy: -1596.772 where: short stacking energy: -675.869 Base-Backbone interact. energy: -1.778 local terms energy: -733.392805 where: bonds (distance) C4'-P energy: -129.203 bonds (distance) P-C4' energy: -122.309 flat angles C4'-P-C4' energy: -157.003 flat angles P-C4'-P energy: -101.315 tors. eta vs tors. theta energy: -223.563 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: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2077.107043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.182163 (E_RNA) where: Base-Base interactions energy: -1407.861 where: short stacking energy: -600.729 Base-Backbone interact. energy: -3.338 local terms energy: -675.982875 where: bonds (distance) C4'-P energy: -117.828 bonds (distance) P-C4' energy: -149.804 flat angles C4'-P-C4' energy: -133.954 flat angles P-C4'-P energy: -93.313 tors. eta vs tors. theta energy: -181.084 Dist. restrs. and SS energy: 10.075 (S_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: 500 Temperature: 1.100000 Total energy: -1968.702844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.702844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.735077 (E_RNA) where: Base-Base interactions energy: -1307.562 where: short stacking energy: -573.529 Base-Backbone interact. energy: 2.306 local terms energy: -665.478416 where: bonds (distance) C4'-P energy: -135.515 bonds (distance) P-C4' energy: -136.749 flat angles C4'-P-C4' energy: -140.335 flat angles P-C4'-P energy: -85.482 tors. eta vs tors. theta energy: -167.397 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1876.691563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.691563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.010795 (E_RNA) where: Base-Base interactions energy: -1244.844 where: short stacking energy: -537.722 Base-Backbone interact. energy: -1.709 local terms energy: -634.457594 where: bonds (distance) C4'-P energy: -121.618 bonds (distance) P-C4' energy: -133.490 flat angles C4'-P-C4' energy: -129.824 flat angles P-C4'-P energy: -83.850 tors. eta vs tors. theta energy: -165.675 Dist. restrs. and SS energy: 4.319 (S_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: 500 Temperature: 1.200000 Total energy: -1637.507296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.507296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.161844 (E_RNA) where: Base-Base interactions energy: -1109.118 where: short stacking energy: -463.612 Base-Backbone interact. energy: -2.243 local terms energy: -530.800780 where: bonds (distance) C4'-P energy: -104.475 bonds (distance) P-C4' energy: -116.252 flat angles C4'-P-C4' energy: -116.044 flat angles P-C4'-P energy: -78.485 tors. eta vs tors. theta energy: -115.544 Dist. restrs. and SS energy: 4.655 (S_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: 500 Temperature: 1.250000 Total energy: -1590.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.713745 (E_RNA) where: Base-Base interactions energy: -1083.431 where: short stacking energy: -441.851 Base-Backbone interact. energy: -3.301 local terms energy: -505.981701 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -97.945 flat angles C4'-P-C4' energy: -123.356 flat angles P-C4'-P energy: -63.085 tors. eta vs tors. theta energy: -115.654 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: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1436.008054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.008054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.194426 (E_RNA) where: Base-Base interactions energy: -954.459 where: short stacking energy: -394.380 Base-Backbone interact. energy: 1.020 local terms energy: -498.755019 where: bonds (distance) C4'-P energy: -102.019 bonds (distance) P-C4' energy: -109.850 flat angles C4'-P-C4' energy: -108.997 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -97.210 Dist. restrs. and SS energy: 16.186 (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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1366.790680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.392763 (E_RNA) where: Base-Base interactions energy: -882.160 where: short stacking energy: -355.601 Base-Backbone interact. energy: -0.111 local terms energy: -493.121200 where: bonds (distance) C4'-P energy: -104.501 bonds (distance) P-C4' energy: -123.310 flat angles C4'-P-C4' energy: -110.211 flat angles P-C4'-P energy: -75.643 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: 8.602 (S_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: 501 Temperature: 0.900000 Total energy: -2444.872085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.872085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.096980 (E_RNA) where: Base-Base interactions energy: -1726.187 where: short stacking energy: -703.805 Base-Backbone interact. energy: -2.131 local terms energy: -718.778681 where: bonds (distance) C4'-P energy: -131.031 bonds (distance) P-C4' energy: -122.479 flat angles C4'-P-C4' energy: -163.242 flat angles P-C4'-P energy: -91.354 tors. eta vs tors. theta energy: -210.673 Dist. restrs. and SS energy: 2.225 (S_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: 501 Temperature: 0.950000 Total energy: -2344.230282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.230282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.722190 (E_RNA) where: Base-Base interactions energy: -1592.887 where: short stacking energy: -694.914 Base-Backbone interact. energy: -6.976 local terms energy: -747.859649 where: bonds (distance) C4'-P energy: -122.849 bonds (distance) P-C4' energy: -136.113 flat angles C4'-P-C4' energy: -163.325 flat angles P-C4'-P energy: -107.693 tors. eta vs tors. theta energy: -217.879 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: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2267.426629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.426629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.691005 (E_RNA) where: Base-Base interactions energy: -1547.075 where: short stacking energy: -671.329 Base-Backbone interact. energy: -2.907 local terms energy: -722.708827 where: bonds (distance) C4'-P energy: -134.365 bonds (distance) P-C4' energy: -126.511 flat angles C4'-P-C4' energy: -145.021 flat angles P-C4'-P energy: -103.780 tors. eta vs tors. theta energy: -213.032 Dist. restrs. and SS energy: 5.264 (S_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: 501 Temperature: 1.050000 Total energy: -2078.282243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.282243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.604023 (E_RNA) where: Base-Base interactions energy: -1398.428 where: short stacking energy: -599.930 Base-Backbone interact. energy: -0.843 local terms energy: -689.332876 where: bonds (distance) C4'-P energy: -125.062 bonds (distance) P-C4' energy: -140.249 flat angles C4'-P-C4' energy: -142.570 flat angles P-C4'-P energy: -91.111 tors. eta vs tors. theta energy: -190.340 Dist. restrs. and SS energy: 10.322 (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: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1981.668928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.668928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.387437 (E_RNA) where: Base-Base interactions energy: -1346.336 where: short stacking energy: -577.094 Base-Backbone interact. energy: -1.737 local terms energy: -635.314498 where: bonds (distance) C4'-P energy: -119.885 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -133.897 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -173.123 Dist. restrs. and SS energy: 1.719 (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: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1891.683125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.683125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.421463 (E_RNA) where: Base-Base interactions energy: -1245.916 where: short stacking energy: -533.982 Base-Backbone interact. energy: -3.830 local terms energy: -645.675738 where: bonds (distance) C4'-P energy: -138.782 bonds (distance) P-C4' energy: -130.940 flat angles C4'-P-C4' energy: -132.660 flat angles P-C4'-P energy: -91.767 tors. eta vs tors. theta energy: -151.526 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: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1623.758853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.758853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.047401 (E_RNA) where: Base-Base interactions energy: -1051.990 where: short stacking energy: -430.172 Base-Backbone interact. energy: -4.585 local terms energy: -575.472423 where: bonds (distance) C4'-P energy: -106.721 bonds (distance) P-C4' energy: -140.490 flat angles C4'-P-C4' energy: -132.720 flat angles P-C4'-P energy: -85.180 tors. eta vs tors. theta energy: -110.362 Dist. restrs. and SS energy: 8.289 (S_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: 501 Temperature: 1.250000 Total energy: -1613.634994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.634994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.759453 (E_RNA) where: Base-Base interactions energy: -1058.887 where: short stacking energy: -455.270 Base-Backbone interact. energy: -0.498 local terms energy: -557.374278 where: bonds (distance) C4'-P energy: -120.361 bonds (distance) P-C4' energy: -111.821 flat angles C4'-P-C4' energy: -123.596 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -125.625 Dist. restrs. and SS energy: 3.124 (S_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: -1546.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.931245 (E_RNA) where: Base-Base interactions energy: -1011.358 where: short stacking energy: -430.969 Base-Backbone interact. energy: 3.407 local terms energy: -547.979698 where: bonds (distance) C4'-P energy: -132.262 bonds (distance) P-C4' energy: -114.927 flat angles C4'-P-C4' energy: -125.027 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -112.601 Dist. restrs. and SS energy: 9.337 (S_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: 501 Temperature: 1.350000 Total energy: -1321.277535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.277535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.216355 (E_RNA) where: Base-Base interactions energy: -858.278 where: short stacking energy: -364.686 Base-Backbone interact. energy: 2.030 local terms energy: -471.967716 where: bonds (distance) C4'-P energy: -117.123 bonds (distance) P-C4' energy: -110.257 flat angles C4'-P-C4' energy: -96.642 flat angles P-C4'-P energy: -69.354 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 105042048 moves confirmed later: 111835424 all moves confirmed: 216877472 percent of confirmed moves: 27.109684 current total energy: -2376.963554 recalc. total energy: -2376.963554 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 128319394 moves confirmed later: 141724713 all moves confirmed: 270044107 percent of confirmed moves: 33.755513 current total energy: -2165.644366 recalc. total energy: -2165.644366 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 105109916 moves confirmed later: 111586019 all moves confirmed: 216695935 percent of confirmed moves: 27.086992 current total energy: -2164.700266 recalc. total energy: -2164.700266 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 135529561 moves confirmed later: 151161735 all moves confirmed: 286691296 percent of confirmed moves: 35.836412 current total energy: -1888.629269 recalc. total energy: -1888.629269 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 164058130 moves confirmed later: 187010687 all moves confirmed: 351068817 percent of confirmed moves: 43.883602 current total energy: -1825.337988 recalc. total energy: -1825.337988 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 144077043 moves confirmed later: 162032241 all moves confirmed: 306109284 percent of confirmed moves: 38.263661 current total energy: -1748.366417 recalc. total energy: -1748.366417 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 184272473 moves confirmed later: 213579614 all moves confirmed: 397852087 percent of confirmed moves: 49.731511 current total energy: -1503.904434 recalc. total energy: -1503.904434 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 170558205 moves confirmed later: 195500912 all moves confirmed: 366059117 percent of confirmed moves: 45.757390 current total energy: -1393.468079 recalc. total energy: -1393.468079 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 179759175 moves confirmed later: 207999721 all moves confirmed: 387758896 percent of confirmed moves: 48.469862 current total energy: -1158.228891 recalc. total energy: -1158.228891 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 144971346 moves confirmed later: 162227357 all moves confirmed: 307198703 percent of confirmed moves: 38.399838 current total energy: -1011.884620 recalc. total energy: -1011.884620 out arg RESULTS//1/test-066838e1_01 Time of doing 8000000 iterations: 70374.432 seconds